lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P25788
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P25787
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P25786
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28072
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28065
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28062
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28074
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P20618
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)s1
InChIKey: HVASADAGCQMTAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 508.07, ALogP 6.1, HBA 6, HBD 2, PSA 97.39, QED 0.32
Compound (SMILES): Cl.O[C@H](c1cc(-c2ccccc2)nc2c1ccc1ccccc12)[C@@H]1CCCCN1
InChIKey: ZAWPIWUEZXQBGS-RKGTXJDOSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of recombinant SHIP-1 (unknown origin) using PtdIns(3,4,5)P3 as substrate incubated for 30 mins by malachite green solution based analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 368.48, ALogP 5.23, HBA 3, HBD 2, PSA 45.15, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(CCN(C)C)nc3c2)cnc1N
InChIKey: ZILFHZOFXLHCCU-MGPUTAFESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 480.64, ALogP 3.62, HBA 7, HBD 2, PSA 104.45, QED 0.54
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])N=C(c2ccccc2)c2ccccc21
InChIKey: LWZLLHPZXXUHDA-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 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 597.08, ALogP 4.34, HBA 8, HBD 3, PSA 146.04, QED 0.22
Compound (SMILES): COc1cc(-c2ncc(F)c(N3CCN(CC(=O)Nc4ccc5nc(C)cc(N)c5c4)CC3)n2)cc(OC)c1OC
InChIKey: KMZJBLZAZZYIEB-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 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 561.62, ALogP 3.51, HBA 10, HBD 2, PSA 127.96, QED 0.33
Compound (SMILES): CC(C)Cn1c2c(c3ccccc31)CCN(C(=O)CCCCCCC(=O)NO)C2
InChIKey: XIWHJWAGBZPNSV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 399.54, ALogP 4.03, HBA 4, HBD 2, PSA 74.57, QED 0.38
Compound (SMILES): C=C(F)C(=O)N1CCc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)ccc21
InChIKey: LHSUKKFHYTVMGP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 548.58, ALogP 5.34, HBA 7, HBD 1, PSA 115.71, QED 0.29
Compound (SMILES): O=C(O)/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl
InChIKey: NTBJEYRNAVAMQK-OWOJBTEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 839.7 nM (pChEMBL 6.079999923706055)
Descriptors: MW 265.05, ALogP 2.21, HBA 4, HBD 4, PSA 97.99, QED 0.49
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(-c2ccccc2)cc14
InChIKey: IXIMMGAZGAMMRM-UPAYQMKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.51, ALogP 4.5, HBA 4, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2-c2ccccc2)o1
InChIKey: BSVRWJMURIJNSN-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.4, ALogP 5.56, HBA 3, HBD 2, PSA 79.54, QED 0.47
Compound (SMILES): Cc1ccc(C2CC=NN2C(=O)C2CCN(C(=O)c3cccc(F)n3)CC2)cc1F
InChIKey: HIJTZOQVKZNWIU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) extracted from Escherichia coli BL21 assessed as dissociation constant incubated for 1 hrs by kinase binding assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.44, ALogP 3.48, HBA 4, HBD 0, PSA 65.87, QED 0.73
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCCCNc4ncc5c(C)cc(=O)n(C6CCCC6)c5n4)cc3)nc2c1
InChIKey: KCCSNQPSNMVXNI-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 21.43 nM (pChEMBL 7.670000076293945)
Descriptors: MW 623.71, ALogP 4.76, HBA 10, HBD 3, PSA 153.12, QED 0.18
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2Br)c1
InChIKey: IDWBCHXEZIWKBC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.25, ALogP 3.56, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): C[C@@H]1[C@H]2CCN(C(=O)c3ncc(-c4ccnc(C#N)c4)o3)[C@H]2CN1C#N
InChIKey: LBHXWJUYDOSAAH-DFBGVHRSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.37, ALogP 1.62, HBA 7, HBD 0, PSA 110.05, QED 0.76
Compound (SMILES): CN(C)C(=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: CMJOHXYUZACSSL-UHFFFAOYSA-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 523.11, ALogP 4.02, HBA 3, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N2CCc3ccccc3C2)c1
InChIKey: KGVHPZYHJUIWKV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 11450 nM (pChEMBL 4.940000057220459)
Descriptors: MW 325.36, ALogP 3.45, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Binding affinity to CDK7/CyclinH (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): O=C(O)c1cnn(-c2cnccn2)c1
InChIKey: BHIYLFKPRJUWOG-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 190.16, ALogP 0.36, HBA 5, HBD 1, PSA 80.9, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(Cn2nc(C(=O)Nc3cccc(F)c3)cc2C(F)(F)F)cc1
InChIKey: LZPKUCUSSXDCDE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 422.34, ALogP 3.46, HBA 5, HBD 3, PSA 96.25, QED 0.33
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc3ccccc23)s1)C(=O)O
InChIKey: OLCPSPZEGJIKKI-CQSZACIVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 340.4, ALogP 2.71, HBA 4, HBD 3, PSA 92.42, QED 0.67
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(COc5ccc(Cl)c6ccoc56)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: MHWGTMJVOWLVCF-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 604.06, ALogP 5.34, HBA 10, HBD 1, PSA 124.97, QED 0.22
Compound (SMILES): O=c1[nH]c(CNCCC2CCN(Cc3ccccc3)CC2)nc2c1cnn2C1CCCC1
InChIKey: CXAJAAIHVWRPHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 434.59, ALogP 3.63, HBA 6, HBD 2, PSA 78.84, QED 0.53
Compound (SMILES): O=C1C[C@H]2CCCN2C(=O)c2cncc(c2)/C=C/CCCCOC(=O)[C@@H](Cc2ccc(Cl)cc2)N1
InChIKey: MYZBZAKEDAINDR-WZBMDJBFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.01, ALogP 4.2, HBA 5, HBD 1, PSA 88.6, QED 0.63
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](N)[C@H](N)C[C@]3(C)[C@H]1CC2.Cl.Cl
InChIKey: LLEFCQCTNSKSSU-AUIRHZNFSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of SHIP-1 (unknown origin) by malachite green solution based fluorescence polarization analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 290.49, ALogP 3.68, HBA 2, HBD 2, PSA 52.04, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: QEBYMEHWOXOGOE-KBKYJPHKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 8308 nM (pChEMBL 5.079999923706055)
Descriptors: MW 512.42, ALogP 4.84, HBA 5, HBD 2, PSA 101.62, QED 0.27
Compound (SMILES): N#Cc1ccc(C2SCCC(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UHDUSYONWNOCAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 373.46, ALogP 2.37, HBA 5, HBD 1, PSA 104.26, QED 0.89
Compound (SMILES): O=C(NC1Cc2ccccc2C1)c1c(CCc2ccccc2)nc2occn12
InChIKey: RVIGXCQRTQAULN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 3.61, HBA 4, HBD 1, PSA 59.54, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccccc3F)n2)cc1
InChIKey: DZILLIJARRNCGQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 73.08 nM (pChEMBL 7.139999866485596)
Descriptors: MW 406.34, ALogP 4.53, HBA 5, HBD 2, PSA 76.14, QED 0.61
Compound (SMILES): Cn1cc(F)c(N2CC(C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN([C@H]5CCCNC5=O)C4)c3F)C2=O)n1
InChIKey: DKHHLLUCZMEUED-JDEXWRGDSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 574.01, ALogP 3.23, HBA 7, HBD 2, PSA 95.39, QED 0.49
Compound (SMILES): CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
InChIKey: ZNASARDBUYPQRC-XWXSNNQWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at LXRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 482.73, ALogP 6.19, HBA 4, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cc(C#N)n(c1)CCCCC(=O)N2
InChIKey: IAYJBIBTGAREKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.6, ALogP 3.69, HBA 9, HBD 2, PSA 111.34, QED 0.56
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: NEALHBVDBQJYBB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 303.33, ALogP 3.28, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)n[nH]3)cc2)cn1
InChIKey: DIMFXCQCKDXKIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.55, ALogP 4.63, HBA 6, HBD 2, PSA 93.42, QED 0.41
Compound (SMILES): N#C/C(=C\c1cccc(O)c1O)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: WQWGKCNSOHRYLG-NTEUORMPSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.4, ALogP 3.77, HBA 6, HBD 3, PSA 106.24, QED 0.37
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccnc(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1F
InChIKey: ASTWDJMEQXZRHJ-LLVKDONJSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.43, ALogP 4.53, HBA 9, HBD 2, PSA 136.81, QED 0.27
Compound (SMILES): CC1(c2ccc(COc3cccc(C4=CCN(Cc5nc6ccc(C(=O)O)nc6n5C[C@@H]5CCO5)CC4)n3)c(F)c2)CC(F)(F)C1
InChIKey: NBALSABUXZSPJG-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 633.67, ALogP 6.01, HBA 8, HBD 1, PSA 102.6, QED 0.23
Compound (SMILES): CC1=Nc2ccc(-c3nc4ccc(C5CC5)cc4n(-c4ccc(OC(F)F)cc4)c3=O)cc2C1(C)C
InChIKey: PEQJXDNSTPVLMR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 485.53, ALogP 6.92, HBA 5, HBD 0, PSA 56.48, QED 0.31
Compound (SMILES): CCCCN(c1ccccc1)c1cnc2ccc(C(=O)NO)cc2c1
InChIKey: VWGMWHTZIRBLFL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 335.41, ALogP 4.29, HBA 4, HBD 2, PSA 65.46, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1O
InChIKey: QNDGYTOTVBWFDU-WRNCNIFXSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Gal-1 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 549.78, ALogP 2.81, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): CN1CCC2(CCC(n3c(C(F)(F)F)cn4nc(Nc5ccnc(N6CC[C@@H](O)[C@@H](F)C6)n5)cc34)CC2)C1=O
InChIKey: FNHJMNMDHXFBJO-XTDPEOHPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 550.56, ALogP 3.56, HBA 9, HBD 2, PSA 103.82, QED 0.48
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: UQXVZDMQSCIACC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 611.12, ALogP 4.45, HBA 7, HBD 5, PSA 140.03, QED 0.1
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccc(F)cc1Cl
InChIKey: ISDSKUVVKUOZKS-GHRMVQNFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 486.97, ALogP 7.35, HBA 3, HBD 1, PSA 55.12, QED 0.22
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2C#N)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: MFNPNFYOUDTBOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.52, ALogP 2.02, HBA 11, HBD 3, PSA 159.9, QED 0.37
Compound (SMILES): CC[C@@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCC(F)F
InChIKey: MXDOLPJSGCLVEB-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 534.59, ALogP 3.41, HBA 10, HBD 3, PSA 143.79, QED 0.32
Compound (SMILES): O=C(O)c1ccccc1NC1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: FXVATEGYMREFSX-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 20630 nM (pChEMBL 4.690000057220459)
Descriptors: MW 411.63, ALogP 4.13, HBA 4, HBD 2, PSA 86.71, QED 0.74
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cnc(Cl)c4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: FKJTVJWJWOENAQ-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 for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 724.14, ALogP 4.72, HBA 10, HBD 2, PSA 142.75, QED 0.23
Compound (SMILES): C#Cc1ccc2[nH]cc(NC(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2c1
InChIKey: ODQUPFTTXXVYAH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.3, ALogP 4.11, HBA 3, HBD 3, PSA 75.38, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Oc3ncnc4sc5c(c34)CCCC5)cc2)c1
InChIKey: BUFMUZOBPAHGAP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human recombinant VEGFR-2 (805 to 1356 residues) extracted from Sf9 cells by kinase assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 446.53, ALogP 6.02, HBA 6, HBD 2, PSA 85.37, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(C(F)(F)F)cc(Nc4ccc(N5CCNCC5)cc4OC)nc3cc2OC)cc1
InChIKey: LUUSQGGJIVYGID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: Inhibition of N-terminal GST-tagged full-length human SGK2 (1 to 367 residues) extracted from Sf21 cells preincubated for 10 mins followed by substrate/ATP addition measured after 50 mins by fluorescence based analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 581.6, ALogP 5.68, HBA 8, HBD 3, PSA 96.98, QED 0.24
Compound (SMILES): Nc1ccc(C(=O)CCC2CCN(CC3CCCCC3)CC2)c(OCCF)c1
InChIKey: IAIHSEBPXYSHJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetyl-or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 390.54, ALogP 4.87, HBA 4, HBD 1, PSA 55.56, QED 0.48
Compound (SMILES): Cc1nc(CCCCC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: TWPMCEPAZANEOV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 482.63, ALogP 4.23, HBA 6, HBD 3, PSA 115.65, QED 0.46
Compound (SMILES): COC1(C(=O)N[C@@H](CCCNC(=O)CCCCCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: HHLOGQNUDUOREV-DYJLHVNUSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1016.2
Compound (SMILES): NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: FUJOAISZGBHNHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 542.59, ALogP 2.1, HBA 7, HBD 2, PSA 143.01, QED 0.47
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)O)c1ccc(Cl)cc1
InChIKey: BPUWZRYIEYIEMX-NEWJYFPISA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 500.04, ALogP 3.72, HBA 4, HBD 4, PSA 107.53, QED 0.4
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(C4)CN(CCOCC4CCC4)C5)ccc23)c1
InChIKey: SJKLJIIMGOCTJV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 635.27, ALogP 6.09, HBA 6, HBD 2, PSA 81.75, QED 0.2
Compound (SMILES): COc1cc(Cn2c3ccc(Br)cc3c3cc(C(=O)NCc4ccccn4)ncc32)cc(OC)c1
InChIKey: AVHRXIJULNMINS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.41, ALogP 5.34, HBA 6, HBD 1, PSA 78.27, QED 0.31
Compound (SMILES): CNCCNCc1cc2c(-c3ccc(C#N)cc3)c(-c3ccc(C)cc3)ncc2n1C
InChIKey: APNOQUQUBQCWNH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 409.54, ALogP 4.4, HBA 5, HBD 2, PSA 65.67, QED 0.44
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1c(Cl)cc(F)cc1Cl
InChIKey: BTWIXZVPMBLAQW-OWOJBTEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 403.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 412.03, ALogP 5.45, HBA 4, HBD 3, PSA 77.76, QED 0.36
Compound (SMILES): COc1cc(-c2ccc3[nH]nc(/C=C/c4ccc(OC)c(OC)c4)c3c2)ccc1O
InChIKey: XKGJEPAFAHVXSJ-XBXARRHUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR-2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 402.45, ALogP 5.13, HBA 5, HBD 2, PSA 76.6, QED 0.47
Compound (SMILES): COc1cc(OC)c2c(=O)c(OCCCCn3cc(CN4C(=O)C(=O)c5ccccc54)nn3)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: LABXYKXHGQLWJY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 640.65, ALogP 4.67, HBA 12, HBD 0, PSA 144.45, QED 0.13
Compound (SMILES): OCCOCCNc1cc(-c2cncnc2)nc2c(-c3ccccc3)cnn12
InChIKey: QKOVJIASSIGXHY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 376.42, ALogP 2.27, HBA 8, HBD 2, PSA 97.46, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCCCCCC(=O)Nc1ccccc1N
InChIKey: HTDIEGJWEQXISE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 519.67, ALogP 5.54, HBA 7, HBD 3, PSA 130.13, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3Oc3ccccc3)o2)c(C(=O)O)c1
InChIKey: QORZSCBTYUIYEG-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.43, ALogP 5.7, HBA 5, HBD 2, PSA 98, QED 0.39
Compound (SMILES): CC(C)N1CCC(Oc2ccc(-c3ccc4c(n3)C(=O)C(N)=CC4=O)cc2)CC1
InChIKey: LJPOPXHJMVJSCD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 391.47, ALogP 3.22, HBA 6, HBD 1, PSA 85.52, QED 0.86
Compound (SMILES): CC(F)(F)C(=O)N1CCC2(CC1)C(=O)Nc1ncc(-c3ccc4c(c3)OCO4)cc12
InChIKey: VOMUDEOMDNSAPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK using poly (Glu:Tyr) as substrate in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 415.4, ALogP 2.94, HBA 5, HBD 1, PSA 80.76, QED 0.82
Compound (SMILES): CCN1CN(Cc2ccc(Br)cc2)C(=O)S1
InChIKey: BULAMJKNOVINEI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 301.21, ALogP 3.31, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc(CN5CCOCC5)co4)cc3OC)nc2N1C1CCCC1
InChIKey: QSRJXFFNJREJLX-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 547.66, ALogP 4.22, HBA 10, HBD 1, PSA 109.09, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)C4(NC(=O)c5ccn(S(C)(=O)=O)c5)CC4)n3)n2)C[C@H](C)O1
InChIKey: UPAKNXCRCLCRLQ-IYBDPMFKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 544.66, ALogP 2.33, HBA 10, HBD 2, PSA 135.52, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCC(F)CCl)cc1
InChIKey: BJTGEFXCGDAAQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.71, ALogP 1.45, HBA 4, HBD 1, PSA 89.31, QED 0.49
Compound (SMILES): O=C(CCCCn1c2ccc(Br)cc2c2[nH]c(=O)c3ccccc3c21)NO
InChIKey: ZSBHJUGNOOJXJE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.29, ALogP 4.07, HBA 4, HBD 3, PSA 87.12, QED 0.25
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)Nc3cccc(C(F)(F)F)c3)n2c1
InChIKey: HVMPXWIAMIJFJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 427.4, ALogP 5.65, HBA 3, HBD 1, PSA 46.4, QED 0.43
Compound (SMILES): CP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CC[C@@H](C1)NCCOCCNC2=O
InChIKey: XVGLHLXYJSENET-GJZGRUSLSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Binding affinity to CDK7/CyclinH (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 550.52, ALogP 3.57, HBA 7, HBD 4, PSA 121.03, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cc(Cl)cc(Cl)c2)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N12
InChIKey: VGCRWFIAWSRGMA-QMIHWGKISA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 537.41, ALogP 4.66, HBA 3, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2=NN(C3CCCC3)C(=O)[C@]2(Cc2ccccc2)C1
InChIKey: YYSWMKBOEYIOQS-HVIPQOSHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Agonist activity at rat GHSR expressed in CHO cells incubated for 60 min by FLIPR assay
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 559.71, ALogP 3.03, HBA 6, HBD 2, PSA 117.33, QED 0.46
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C(F)(F)F)cc2)nnn1C)c1ccccc1Cl
InChIKey: LGMYZFVDKMFWEP-LLVKDONJSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.84, ALogP 4.95, HBA 6, HBD 2, PSA 98.14, QED 0.55
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](CN(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: JPNIRYWAIYTFKU-HZFUHODCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat cortical membrane MOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 501.72, ALogP 4.08, HBA 6, HBD 1, PSA 45.55, QED 0.56
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)C1CCN([C@H](C(=O)O)c2ccccc2)CC1
InChIKey: QKILNLBPJAYAMH-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 436.56, ALogP 3.03, HBA 5, HBD 3, PSA 94.56, QED 0.55
Compound (SMILES): Cc1ccccc1CN1CCC2=C(C1)C(=O)N(Cc1ccc(C(=O)NO)cc1)C1=NCCN12
InChIKey: KWVKCTBVOPNFOL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 48.04 nM (pChEMBL 7.320000171661377)
Descriptors: MW 445.52, ALogP 2.29, HBA 6, HBD 2, PSA 88.48, QED 0.54
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(F)c4)cc3)ccn2)cn1)NO
InChIKey: YAYWBSPIZGSWIB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 2519 nM (pChEMBL 5.599999904632568)
Descriptors: MW 532.58, ALogP 5.98, HBA 7, HBD 4, PSA 130.4, QED 0.1
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LPZJHUWUXKEHNU-KXFZGPLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 602.73, ALogP 5.83, HBA 6, HBD 1, PSA 77.1, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1[C@@H]2COc3ccccc3[C@@H]21)c1ncc(-c2ccccc2)[nH]1
InChIKey: DAYANMGKIYXCFS-DTBHQADXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 471.6, ALogP 5.59, HBA 4, HBD 2, PSA 84.08, QED 0.36
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(-c2cccs2)n(-c2ccc(Cl)cc2)n1
InChIKey: YWFYRKSMQZRZDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.88, ALogP 3.75, HBA 5, HBD 2, PSA 67.15, QED 0.71
Compound (SMILES): C[C@@H](Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-SECBINFHSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1ccccc1Cl)CCc1ccccc1-2
InChIKey: WCFJOUPGPVKARU-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 323.78, ALogP 4.8, HBA 1, HBD 2, PSA 53.09, QED 0.71
Compound (SMILES): COc1ccc(Cl)c(C(=O)NNC(=O)[C@H]2CC[C@H](C(F)(F)F)CC2)c1
InChIKey: CZVQDFJPZHQAAV-MGCOHNPYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced increase in fluorescence preincubated for 30 mins followed by BzATP addition and measured after 15 mins by YO-PRO-1 based inverted fluorescence microscopic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.78, ALogP 3.48, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CC1c2ccccc2CCN1c1ncc(C(=O)N2CCC3(CCOCC3)C2)s1
InChIKey: CABJZYOWEOBHBG-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 400.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.54, ALogP 3.91, HBA 5, HBD 0, PSA 45.67, QED 0.77
Compound (SMILES): C[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: OYSXGAJWSKYTNH-DPNDMPAOSA-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 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 385.86, ALogP 2.39, HBA 7, HBD 3, PSA 96.09, QED 0.64
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)cc2c2c1COC2
InChIKey: VLATUPQLJRWQGW-LJQANCHMSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 444.41, ALogP 3.47, HBA 6, HBD 1, PSA 90.57, QED 0.65
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)n(C)n1
InChIKey: BABGYVBDIOLJIU-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 420.52, ALogP 3.59, HBA 8, HBD 2, PSA 91.21, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(F)c3[S+]([O-])CC)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: WKUPLSNBTBDSLP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 590.13, ALogP 5.01, HBA 9, HBD 3, PSA 117.71, QED 0.19
Compound (SMILES): C[C@H](c1ccccc1)n1c(=O)c(N2CC3CC(C2)N3)nc2cnc(-c3cnc4cccnn34)cc21
InChIKey: LVPWWVPJMBUQDG-IPJUCJBFSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 464.53, ALogP 2.66, HBA 9, HBD 1, PSA 93.24, QED 0.44