lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCOc1ccc(CN2CCc3cc(NC(=S)NCC(C)(C)C)ccc32)cc1
InChIKey: FSUNZGRBBQCVRF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.59, ALogP 4.56, HBA 4, HBD 2, PSA 45.76, QED 0.51
Compound (SMILES): O=C(/C=C/C1CCN(CCc2c[nH]c3ccccc23)CC1)NO
InChIKey: ULPMTANVOCUWOD-AATRIKPKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using H2N-Arg- His-Lys(Ac)-Lys(Ac)-AMC as substrate incubated for 90 mins and measured after 20 mins by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 313.4, ALogP 2.48, HBA 3, HBD 3, PSA 68.36, QED 0.45
Compound (SMILES): CC#Cc1ccc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc2c1C
InChIKey: RMIJZTKTCJJVSA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of PARP11 (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 364.43, ALogP 3.59, HBA 4, HBD 2, PSA 83.05, QED 0.55
Compound (SMILES): O=C(c1ccc(OCCN2C(=O)CCC2=O)cc1)c1c(-c2ccc(O)cc2)oc(=O)c2cc(O)ccc12
InChIKey: SJMGCXWKUIFYIG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as downregulation of ERalpha
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 499.48, ALogP 3.63, HBA 8, HBD 2, PSA 134.35, QED 0.29
Compound (SMILES): CCNNC(=O)c1ccc(NC(=O)Nc2cccc3cccnc23)cc1
InChIKey: NDRUASYWRNKBHK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 349.39, ALogP 3.13, HBA 4, HBD 4, PSA 95.15, QED 0.53
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4ccc(C(C)C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VPTMSNZQMZOKPH-OXLSSNPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 541.73, ALogP 6.32, HBA 5, HBD 0, PSA 48, QED 0.38
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3ccc(S(N)(=O)=O)c(C)c3C)cc2)ccn1
InChIKey: QNJVXCNPCBDCRT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 432.55, ALogP 4.69, HBA 4, HBD 2, PSA 101.73, QED 0.49
Compound (SMILES): COc1cc2ccn(C/C=C/C(=O)Nc3ccccc3)c(=O)c2cc1OC
InChIKey: JANOHAAHODFMQZ-RMKNXTFCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S constitutive proteosome beta5c subunit (unknown origin) assessed as substrate hydrolysis using Suc-Leu-Leu-Val-Tyr-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 364.4, ALogP 3.21, HBA 5, HBD 1, PSA 69.56, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: IKADAAAFTZQKFR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 546.58, ALogP 7.73, HBA 7, HBD 3, PSA 91.83, QED 0.19
Compound (SMILES): Cc1cc(N2CCOC3(CN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)C3)C2)cc(C)n1
InChIKey: XZUHSBGRCNJJIK-RDGATRHJSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at R848 stimulated TRL9 in HEK-Blue hTLR9 cells assessed as inhibition of NF kappa B/Ap-1 activation measured after 20 hrs by SEAP reporter assay
Measurement: IC50 < 32 nM (pChEMBL 7.494999885559082)
Descriptors: MW 498.63, ALogP 3.3, HBA 8, HBD 0, PSA 77.75, QED 0.54
Compound (SMILES): Cc1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c([N+](=O)O)c1
InChIKey: OJGNTEVGALHBAH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK293-A cells transfected with pCMV-TDO2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 351.31, ALogP 4.3, HBA 3, HBD 3, PSA 81.02, QED 0.61
Compound (SMILES): Cc1nnc(SCC2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)s1
InChIKey: RRJWPOSFROWYAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 2273 nM (pChEMBL 5.639999866485596)
Descriptors: MW 411.57, ALogP 2.97, HBA 7, HBD 0, PSA 72.39, QED 0.7
Compound (SMILES): CN(C)C(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(C)c4)ccnc3[nH]2)CC1
InChIKey: FFKPECRVCCCIST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 393.49, ALogP 2.2, HBA 5, HBD 1, PSA 74.23, QED 0.74
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CC4CCCO4)CC3)nc12
InChIKey: NXPVMNJFZMAIML-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by scintillation counting method
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.54, ALogP 2.73, HBA 6, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: LVSXCZWZQIYCSO-DNUNIWOASA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 598.74, ALogP 3.79, HBA 6, HBD 5, PSA 146.54, QED 0.13
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@H](CC1CCCCC1)C(=O)N[C@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIKey: QTGORSKTHIBLJT-HHXXRNITSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 572.71, ALogP 3.05, HBA 5, HBD 4, PSA 133.47, QED 0.22
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(Cl)cc(Cl)c1)C1CC1
InChIKey: XXAOWRFSTMLZBO-CRAIPNDOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to human partial length ITK (R335 to L620 residues ) expressed in bacterial expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 460.37, ALogP 3.64, HBA 6, HBD 3, PSA 98.83, QED 0.52
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N5CCCC5)CC4)cc23)ccc1=O
InChIKey: GNWQPICFCPORII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.58, ALogP 3.77, HBA 5, HBD 1, PSA 74.23, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1c(Cl)oc2ccccc12)B(O)O
InChIKey: MOCFJOFENRKDPM-INIZCTEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 16492 nM (pChEMBL 4.78000020980835)
Descriptors: MW 357.6
Compound (SMILES): CC(F)(F)c1cc(F)c(F)cc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIKey: YBZBVRTUYQHMIQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 572.6, ALogP 8.08, HBA 5, HBD 2, PSA 53.18, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(Cl)cc2)cc1
InChIKey: OEVYSRGAVMIHLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 324.83, ALogP 2.32, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3cccc(F)c3)C2)cc1F
InChIKey: CRUVUAJAFLBHLV-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 347.41, ALogP 4.15, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CCN(C)C)CC3)nc12
InChIKey: XJGKAXITBMNERI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 375.54, ALogP 2.11, HBA 6, HBD 1, PSA 51.71, QED 0.8
Compound (SMILES): COc1ccc(C2=NN(c3ccccn3)C(=O)C2)cc1OC
InChIKey: OAMBPXFOZYDURC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction in CHO-K1 cells transfected with PD-1-YFP/SHP-2-CFP and measured by FRET assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 297.31, ALogP 2.24, HBA 5, HBD 0, PSA 64.02, QED 0.87
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCOCCC(=O)O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WBTHAPYEEKFPSX-GFOHKEJPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 2548.95
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)CCCO2
InChIKey: JDNVNTCGESXSFD-VBKFSLOCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.36, ALogP 2.95, HBA 4, HBD 2, PSA 62.72, QED 0.84
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@H]4CCCc5cc(C#N)ccc54)cc23)cc(C)n1
InChIKey: DFSMRMOJSDQSDN-QHCPKHFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.49, ALogP 5.6, HBA 4, HBD 2, PSA 77.39, QED 0.47
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1cc(F)ccc1O
InChIKey: QVBGTEYBJPDZHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 298.32, ALogP 2.95, HBA 3, HBD 4, PSA 68.28, QED 0.56
Compound (SMILES): COc1ccccc1/C=C/C=C(\Br)S(=O)(=O)F
InChIKey: WTWKEUPSPLHYDX-JRRWEWNMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 5 mins followed by BuCh addition measured after 5 mins by Ellman's method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.17, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: INTCSWRJANFZJO-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 492.58, ALogP 3.84, HBA 6, HBD 2, PSA 109.32, QED 0.32
Compound (SMILES): COc1ccc2nc(-c3ccccc3C)cc(C(=O)Nc3ccc4c(c3)c(S(N)(=O)=O)cn4C)c2c1
InChIKey: MVYWOEIGEJNXNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 16280 nM (pChEMBL 4.789999961853027)
Descriptors: MW 500.58, ALogP 4.61, HBA 6, HBD 2, PSA 116.31, QED 0.37
Compound (SMILES): Fc1cccc(F)c1CC1(Cn2ccnc2)COC(c2ccc(-c3ccsc3)cc2)=N1
InChIKey: SUTLPHKRYHSHHV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using as S-mephenytoin substrate incubated for 10 min followed by NADPH addition for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 435.5, ALogP 5.35, HBA 5, HBD 0, PSA 39.41, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: BBWUQSWQCVCFCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human wild type adenosine A2B receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 309.77, ALogP 3, HBA 3, HBD 1, PSA 63.24, QED 0.95
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: AAVHPSORWPTXPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.53, ALogP 3.07, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIKey: MJSKXOIIHARCLW-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of Labeled Tracer Ligand: Table 22: This Example illustrates that exemplary compounds of the present invention bind to SOS1 and prevent a labeled tracer ligand from occupying the S0S1 binding site. The ability of a compound of Formula (I) to bind to SOS1 was measured using a HTRF displacement assay. A recombinant human SOS1 polypeptide (corresponding to amino acids 560-1049, expressed in E. Coli with N-terminal His-TEV-AviTag-SOS1 (MW=59.4 kDa) and lanthanide labeled streptavidin (CisBio) was incubated with an exemplary compound of Formula (I) (in a DMSO stock solution) in buffer (25 mM HEPES pH 7.5, 25 mM NaCl, 1 mM DTT, 0.01% Brij 35, 0.02% BSA, 0.1% DMSO). After a 10-15 minute incubation at room temperature, a solution comprised of a custom-made Cy5 labelled tracer and MAb Anti-6HIS Tb cryptate Gold (Cisbio 61HI2TLA) in buffer was added to the solution containing the SOS1 polypeptide and exemplary compound of Formula (I). After a 1-hour incubation at room temperature, the HTRF signal was measured using Clairostar plate reader (BMG Labtech) according to the manufacturer's instructions. Excitation filter EX-TR was used, and emission 1 was detected at 650-610 nm and emission 2 detected at 620-610 nm. The HTRF ratio was calculated using the formula: [emission 1/emission 2]*10000.
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 429.49, ALogP 4.85, HBA 5, HBD 2, PSA 53.08, QED 0.62
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCCCC3=O)nc(N3CCOCC3)n2)cn1
InChIKey: VMNJRUHRPRIOQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 422.41, ALogP 2.49, HBA 7, HBD 1, PSA 97.47, QED 0.81
Compound (SMILES): C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCN(C)C)c4)c4ccccc43)cn12
InChIKey: SKSUDAWXICVVEY-FBBJSWSOSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of recombinant human full length His-tagged p38gamma expressed in baculovirus expression system preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 2856 nM (pChEMBL 5.539999961853027)
Descriptors: MW 705.91, ALogP 7.31, HBA 10, HBD 2, PSA 114.08, QED 0.16
Compound (SMILES): COC12CNCC1CN(c1ccc3c(c1)CN1[C@H](C)CN(c4ccc(C#N)c5ncccc45)C[C@H]31)C2
InChIKey: STWJRRQLEOCSIF-LJWPGGNMSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at R848 stimulated TRL9 in HEK-Blue hTLR9 cells assessed as inhibition of NF kappa B/Ap-1 activation measured after 20 hrs by SEAP reporter assay
Measurement: IC50 < 32 nM (pChEMBL 7.494999885559082)
Descriptors: MW 480.62, ALogP 3.3, HBA 7, HBD 1, PSA 67.66, QED 0.62
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCC2CCc3nc(N)sc3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WQOJHMSMEMHFFD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 414.58, ALogP 2.63, HBA 4, HBD 4, PSA 118.42, QED 0.43
Compound (SMILES): Fc1ccc(COC2CCN(Cc3cn4ccccc4n3)CC2)cc1F
InChIKey: HNGJYTQPOMPWSQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 357.4, ALogP 3.79, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): Cl.Oc1ccc(Cl)cc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: BGUCJNCHLKWWEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.22, ALogP 4.42, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: CQYBUPZZENVLPV-KGLAKQQASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Irreversible inhibition of human Cathepsin B assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 612.7, ALogP 5.04, HBA 7, HBD 2, PSA 120.03, QED 0.22
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl
InChIKey: YTTYYCAUZAPRNY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 569.09, ALogP 4.71, HBA 9, HBD 4, PSA 145, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: FWRUMOXNJSHAOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 273.32, ALogP 1.88, HBA 3, HBD 2, PSA 88.84, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(-c3c(-c4ccncc4)n[nH]c3C(F)(F)F)cc2)c1
InChIKey: HIJLHWROJXCIDE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 444.44, ALogP 4.47, HBA 4, HBD 2, PSA 101.73, QED 0.48
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3Cc3ccccc32)cc1
InChIKey: LALMVGCKSLDDQQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 357.46, ALogP 4.18, HBA 3, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): N#Cc1ccc(CSc2c[nH]c(=O)c(=O)[nH]2)cc1F
InChIKey: PGQAFJGPUORZGF-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 277.28, ALogP 1.37, HBA 4, HBD 2, PSA 89.51, QED 0.65
Compound (SMILES): O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
InChIKey: GTJTVOBMGAUNFW-NQJUDSLISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vivo antagonist activity at muscarinic M3 receptor activity in Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol induced contraction in presence of propranolol
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 760.89, ALogP 5.98, HBA 10, HBD 5, PSA 162.45, QED 0.06
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2ccc(C(F)(F)F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: MFXBORMLOKAXKZ-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.52, ALogP 5.62, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GLDGDDVMMVDRIF-FUWISXPPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 516.99, ALogP 1.78, HBA 10, HBD 4, PSA 143.65, QED 0.35
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(O/C=C/c4ccc(CC(=O)NO)cc4)cc3)n2)cc(OC)c1OC
InChIKey: RWESWSXTEMTXOL-OUKQBFOZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 546.6, ALogP 5.16, HBA 9, HBD 2, PSA 116.21, QED 0.11
Compound (SMILES): CCOc1ccc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: ZLQWYXVHVHGANW-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.56, ALogP 3.57, HBA 9, HBD 0, PSA 89.27, QED 0.5
Compound (SMILES): COc1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: CZKCUEVNKXRXGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 493.54, ALogP 3.83, HBA 7, HBD 2, PSA 129.84, QED 0.4
Compound (SMILES): Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2nccc(NCC(=O)O)c21
InChIKey: SUBNQVJGRZIRPQ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in candidate selection CHO cells assessed as cAMP accumulation incubated for 30 mins by plate reader method
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 539.01, ALogP 4.61, HBA 8, HBD 2, PSA 105.4, QED 0.32
Compound (SMILES): NC(=O)/C=C/c1ccc(COc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)cc1
InChIKey: IPPGXRJXMXVNLN-MDWZMJQESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 412.45, ALogP 3.2, HBA 5, HBD 2, PSA 113.23, QED 0.45
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CC6CC(C5)O6)CC4)cc3)n2)cc1
InChIKey: MCYIJFIRVPYHPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 509.61, ALogP 3.58, HBA 8, HBD 2, PSA 106.41, QED 0.47
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1cc(F)c(Cl)cc1N3
InChIKey: WBIAOFSWATWTTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 655.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 417.87, ALogP 5.51, HBA 6, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
InChIKey: WQEFYEUNVFDIII-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 496.57, ALogP 3.49, HBA 8, HBD 1, PSA 138.19, QED 0.17
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)Nc2cccc(-c3sc(N)nc3C)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LLSVRGWJGSWAPP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 436.59, ALogP 4.32, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): C[C@@]1(c2cccc(Nc3ccc(C4CC4)nc3)c2Cl)CC(=O)N(C2CCOCC2)C(=N)N1
InChIKey: SMWXTFXZNJCTMY-DEOSSOPVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 453.97, ALogP 4.51, HBA 5, HBD 3, PSA 90.34, QED 0.62
Compound (SMILES): CCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: XXDSKBHNBRCBID-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 45 mins by cAMP HTRF assay
Measurement: EC50 = 231.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 368.5, ALogP 4.27, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC2=NS(=O)(=O)c3ccc(Cl)cc3N2)cc1
InChIKey: PFAPVCWLWJEDAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 414.9, ALogP 1.29, HBA 6, HBD 3, PSA 130.72, QED 0.69
Compound (SMILES): CCc1ccc(C2CC(c3ccc(CN4CC(C(=O)[O-])C4)cc3)=NO2)cc1.[Na+]
InChIKey: VTKJGBWCFGHWAK-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 3.63, HBA 4, HBD 1, PSA 62.13, QED 0.85
Compound (SMILES): O=C(N[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2)c1ccccc1
InChIKey: XRFAVQCUBSYAIS-WUCHXUMNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U-69593 from recombinant human KOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 444.58, ALogP 3.79, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1ccc(-c2ccc(Cl)c(C)c2)cc1OC
InChIKey: LPSTUIKKMUOIOD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.99, ALogP 4.99, HBA 7, HBD 2, PSA 126.66, QED 0.35
Compound (SMILES): c1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: CQQFROSWZZEHKA-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 396.5, ALogP 4.3, HBA 4, HBD 2, PSA 75.18, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1
InChIKey: YSWCKTNARSLDLQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q27783
Assay: Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 444.5, ALogP 1.81, HBA 9, HBD 4, PSA 153.96, QED 0.32
Compound (SMILES): Nc1nc(C(=O)NCc2cccnc2)cn2c1nc1ccccc12
InChIKey: DMRGTSADNQMEHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at A2AAR in human HEK293 cells assessed as inhibition of CGS21680-induced cAMP production preincubated for 15 mins followed by CGS21680 addition and measured after 15 mins by HTRF assay
Measurement: IC50 = 171.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 2, PSA 98.2, QED 0.6
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1(c2ccccc2)CC1
InChIKey: MFLSWUJMLWKBEZ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: A1L3X0
Assay: Inhibition of ELOVL7 (unknown origin) using C18-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.41, ALogP 3.88, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(OC4CCOC4)nn23)c1
InChIKey: XNMAPUNKOCMYMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61851
Assay: Inhibition of TEL-FGFR3 in mouse BaF3 cells incubated for 125 mins by plate reader analysis
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 419.45, ALogP 1.72, HBA 9, HBD 1, PSA 108.46, QED 0.52
Compound (SMILES): O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIKey: WTWFBKFNVCFROY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.72, ALogP 5.18, HBA 4, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCc3cc4cc(c3)CSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSC4)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)N2
InChIKey: GRHCYZBYNORHKC-GCVMRCQQSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of alphavbeta5 integrin receptor-mediated cell adhesion to vitronectin in human HT-29 cells
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 2183.58
Compound (SMILES): COc1cc(/C=C/C(=O)/C(Cc2cn(CCCCCCNC(=O)CCNC(=O)CCNC(=O)CO[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)nn2)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: VUPKAWACIDJFJR-HNMVIIMASA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta (1 to 42) aggregates measured by fluorescence polarization assay
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1117.48
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(CN3CCCC(CN4CCOCC4)C3)n2)cc1
InChIKey: VFQGZIAZHIRPPQ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulator activity at human GLP-1R expressed in HEK293 cells assessed as potentiation of GLP-1(7-36)NH2 induced cAMP accumulation preincubated for 15 mins followed by GLP-1(7-36)NH2 addition and measured after 15 mins
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 410.44, ALogP 3.3, HBA 6, HBD 0, PSA 54.63, QED 0.75
Compound (SMILES): CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: LFHIIRYLQNMSCR-KCWPFWIISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human A-431 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 542.68, ALogP 3.67, HBA 9, HBD 2, PSA 111.55, QED 0.46
Compound (SMILES): CC1(CNC2CC2c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CCNCC1
InChIKey: OZGYPGKEBOFBFZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.6, ALogP 3.27, HBA 4, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: RYGJIKURQDMMQZ-YUDQIZAISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Non-covalent inhibition of Cathepsin L (unknown origin) incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 501.59, ALogP 6.61, HBA 4, HBD 1, PSA 75.44, QED 0.26
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)CCl)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: DBKURSLDNAKNLU-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Ac-LR-AFC as substrate by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.79, ALogP 3.63, HBA 4, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(c4ccncc4)CC3)nc12
InChIKey: SPXJUIUQOLDKNX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 381.51, ALogP 3.15, HBA 6, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(N4CCCC4)nc3)C[C@H]2C)n1
InChIKey: DOGPUYUYHRIAAX-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Q patch-clamp method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 535.6, ALogP 3.16, HBA 10, HBD 0, PSA 96.17, QED 0.49
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@](C)(O)CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIKey: VRGFZOXHCPIFTF-WLNXWIOISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 581.7, ALogP 2.53, HBA 9, HBD 4, PSA 172.02, QED 0.33
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M3 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CN(CC1OCCO1)C(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: HHHPAIPLLVZZFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 472.55, ALogP 4.29, HBA 6, HBD 2, PSA 92.79, QED 0.51
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(C#CCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: KZMUVACFBUHHDG-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC7 (501 to 952 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 30610 nM (pChEMBL 4.510000228881836)
Descriptors: MW 541.63, ALogP 5.42, HBA 8, HBD 2, PSA 112.77, QED 0.17
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc[n+](Cc3ccc(F)cc3)cc2)cc1OC.[Br-]
InChIKey: GTNZQLOSWVNPEP-AAGWESIMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE preincubated for 6 mins followed by substrate addition using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 393.44, ALogP 3.83, HBA 3, HBD 1, PSA 51.44, QED 0.49
Compound (SMILES): Cc1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(NCc3ccc(F)cc3F)nc2c1
InChIKey: CYMJCVZONIXLKV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 406.44, ALogP 5.17, HBA 5, HBD 3, PSA 78.52, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AYVXZJJETFDCMM-YOHOSCLUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1024.12
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(c4ncccn4)CC3)nc12
InChIKey: JAIDCXAXNMMWJI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.49, ALogP 2.55, HBA 7, HBD 1, PSA 74.25, QED 0.73
Compound (SMILES): CCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)CC)c3ccccc23)n1
InChIKey: FLGREYLWZUTSOT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 = 343.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 672.68, ALogP 5.96, HBA 10, HBD 1, PSA 95.83, QED 0.23
Compound (SMILES): Cl.O=C1C=C(Nc2ccccc2N2CCNCC2)C2=NS(=O)(=O)c3cccc1c32
InChIKey: RVXKOLGQSWIVHC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Leu-Arg-AMC as substrate incubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 394.46, ALogP 1.78, HBA 6, HBD 2, PSA 90.87, QED 0.82
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IPCOKIQQQVGBQN-FUWISXPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 561.44, ALogP 1.89, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): COc1cc(S(N)(=O)=O)ccc1OCCC(N=[N+]=[N-])C1COc2ccccc2O1
InChIKey: ICGMHRGRBDFTOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 420.45, ALogP 2.63, HBA 7, HBD 1, PSA 145.84, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O
InChIKey: FFOVHTBAXFHJMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 335.72, ALogP 3.59, HBA 6, HBD 3, PSA 87.5, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4cccnc4c3)cc2)n(-c2ccc3ncccc3c2)n1
InChIKey: DQLDULIEUKHCJI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In Vitro Biochemical Assay: The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 528.62, ALogP 7.7, HBA 6, HBD 2, PSA 93.96, QED 0.24
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ncc2ncn(-c3ccc(C#N)cc3)c2n1
InChIKey: SSZIHPTWVQZXAO-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase Y181C mutant assessed as reduction in luciferase reporter activity by single-round assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 391.44, ALogP 4.58, HBA 7, HBD 1, PSA 103.21, QED 0.51
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCS(C)(=O)=O)CC2)CC1
InChIKey: VFCRMLIPZXPGDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M mutant (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 800.76, ALogP 5.12, HBA 13, HBD 2, PSA 145.78, QED 0.18