lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)c3cc4c(F)cccc4[nH]3)C[C@@H]21
InChIKey: TZMLDJOHHULHJL-ZUFXTUFISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.5, ALogP 1.61, HBA 4, HBD 3, PSA 111.37, QED 0.58
Compound (SMILES): CN(C)CCCC[C@H](NC(=O)CCN)C(=O)N1CCN(C(=O)c2ccc(NC(=O)[C@@H](NC(=O)[C@H](Cc3ccncc3)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)C(=O)O)C(C)(C)C)cc2)CC1
InChIKey: BRYGQQWTDCQYRM-JIEJYHBVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1122.67
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)cc2C)no1
InChIKey: YKSKGFBEEJNWLZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.51, ALogP 4.57, HBA 6, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12)c1cccc(F)c1
InChIKey: GWRGXYULBKCSMK-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.61, ALogP 6.43, HBA 5, HBD 2, PSA 76.02, QED 0.28
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CN2CC(=O)N(CC(C)(C)C)c3ccc(Cl)cc3C(c3ccccc3OC)OCCC2=O)C1
InChIKey: HLMSXOOXJISEJY-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 642.19, ALogP 4.87, HBA 7, HBD 0, PSA 105.69, QED 0.4
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: BQZPCZAUBKRWOV-SRXFEUEISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 776.95, ALogP 3.43, HBA 9, HBD 4, PSA 178.23, QED 0.28
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2cc(F)c(F)cc2CN3)CCNCC1
InChIKey: QVGZEIMXBRBINE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 469.58, ALogP 4.65, HBA 7, HBD 3, PSA 79.17, QED 0.48
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1ccnc(OC)c1
InChIKey: UDDZBPUNWOGFTD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 385.46, ALogP 3.57, HBA 5, HBD 2, PSA 89.55, QED 0.72
Compound (SMILES): C[C@@H](n1ncc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIKey: CYAUKDBAQCFXHR-NSPYISDASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 432.82, ALogP 2.46, HBA 8, HBD 1, PSA 98.72, QED 0.52
Compound (SMILES): C=CCSC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: YAUSLVYFRZYPAT-GQCTYLIASA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) self aggregation by Thioflavin T-based fluorometric assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.29, ALogP 2.56, HBA 4, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): CC(CCCS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: UEMHCEMPILRXNM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.51, ALogP 2.08, HBA 8, HBD 1, PSA 129.88, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CN(C(=O)c3ccco3)C3CCCCC3)c(N(C)C)c2)cc1
InChIKey: QXGGSKRTNBUFRJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 511.64, ALogP 5.13, HBA 6, HBD 1, PSA 92.09, QED 0.43
Compound (SMILES): C[C@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LMXFFSFTSVNGLT-MPMYCWHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 720.83, ALogP -1.37, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): COc1cc(CN2CCOCC2=O)c(C=O)nc1NC(=O)Nc1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(C#N)cn1
InChIKey: RAJXUQKFTPIRDZ-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 600.42, ALogP 4.01, HBA 10, HBD 2, PSA 168.66, QED 0.34
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)[C@H](C)O
InChIKey: DWONOJIJAQHCPC-SUMWQHHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 364.42, ALogP 2.43, HBA 5, HBD 2, PSA 80.56, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCCN2C(=O)c1ccccc1
InChIKey: BZINRUXJMNYQMG-XLFNBBOOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 500.73, ALogP 6.69, HBA 3, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccn4nc(NC(=O)C5(F)CC5)nc4c3)cc12)c1cccc(F)c1
InChIKey: NUXDORKOBFMNEY-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 514.54, ALogP 4.96, HBA 6, HBD 2, PSA 93.32, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIKey: ZPPBENPFFVVINE-SFHVURJKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST fused wild type human BRAF (433 to 726 residues) expressed in Sf21 insect cells using MEK1 as substrate incubated for 90 mins by ADP-Glo assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 508.54, ALogP 4.07, HBA 6, HBD 2, PSA 87.16, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: HEUYOCWZUGZHBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 347.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 388.4, ALogP 1.14, HBA 6, HBD 2, PSA 128.7, QED 0.61
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: KNIIZFNKENCGKD-CEVYIAARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 974.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 720.83, ALogP -1.37, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3ccccc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: HAMXDHPRFWDVRI-QHCPKHFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 488.35
Compound (SMILES): Cc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)cc2[nH]1
InChIKey: JKBOMJKJXMNVHF-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.34, ALogP 3.63, HBA 3, HBD 1, PSA 69.3, QED 0.62
Compound (SMILES): C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIKey: GKXNWNROIDJGLM-NSPYISDASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 432.82, ALogP 2.46, HBA 8, HBD 1, PSA 98.72, QED 0.52
Compound (SMILES): COc1ccc(C2=C/C(=C/c3ccc(O)cc3O)C(=O)O2)cc1
InChIKey: ZOHPXEDJWXZOLY-JYRVWZFOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate preincubated with compound for 15 mins followed by substrate and CaCl2 addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.31, ALogP 3.09, HBA 5, HBD 2, PSA 75.99, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1Cn1cc(-c2ccc(C(=O)O)cc2)nn1
InChIKey: HFKHFCNYENBNQS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.77, ALogP 3.35, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC1CN(C(=O)COc2ccc(Cl)cc2)C1
InChIKey: GXUURDYSFIHCAJ-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.27, ALogP 2.78, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): NCCN1CCN(CCN2c3ccncc3Oc3ccc(Br)cc32)CC1
InChIKey: QOVWSBPGVCDKHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 418.34, ALogP 2.66, HBA 6, HBD 1, PSA 57.86, QED 0.81
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C2CN(C(=O)C4CC4)C2)c(=O)n3C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: CWKQRTCMRNFGLX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 666.82, ALogP 4.35, HBA 8, HBD 2, PSA 121.67, QED 0.27
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C)nc3n2)CC1
InChIKey: KMYKHOMBQKJZAD-MRXNPFEDSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 429.53, ALogP 3.43, HBA 7, HBD 1, PSA 78.66, QED 0.54
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)OC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@@H]21
InChIKey: RPYYFKOVDQSZBC-NHKCCNDQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 539.58, ALogP 3.36, HBA 5, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: MCXDNBPJOWXIOZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 99.8 nM (pChEMBL 7)
Descriptors: MW 703.89, ALogP 4.6, HBA 10, HBD 2, PSA 148.29, QED 0.2
Compound (SMILES): COc1cc(OCCCF)c(OC)cc1CCN.Cl
InChIKey: RECFUICFWKIMFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 257.3, ALogP 1.94, HBA 4, HBD 1, PSA 53.71, QED 0.72
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1C(F)(F)F)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: ARXQHWQZSIQLPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 466.44, ALogP 2.28, HBA 6, HBD 2, PSA 110.16, QED 0.6
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)c(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: ZIBNFNSBZGKMJZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 538.64, ALogP 6.71, HBA 5, HBD 2, PSA 71.03, QED 0.28
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Br)cc2oc1=O
InChIKey: LFRNDFOAHFDPOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1528 nM (pChEMBL 5.820000171661377)
Descriptors: MW 525.33, ALogP 2.4, HBA 8, HBD 2, PSA 155, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)CC1(CCOC1)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: NQPSUGKVBVSVOW-FPEFRKQASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 450.97, ALogP 4.93, HBA 6, HBD 0, PSA 62.06, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)c(Cl)c1
InChIKey: YGNRYCNTKYZEBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2384 nM (pChEMBL 5.619999885559082)
Descriptors: MW 408.82, ALogP 2.11, HBA 6, HBD 2, PSA 128.7, QED 0.62
Compound (SMILES): O=C(NCC1CCOCC1)Nc1ccc(/C=C/c2cccc(C(=O)NCc3ccccn3)c2)cc1
InChIKey: TTYLFPFLTHOBJN-BQYQJAHWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 470.57, ALogP 4.73, HBA 4, HBD 3, PSA 92.35, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIKey: HIVLAWRHZDFTQF-JIAUJKNESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated KRAS G12D mutant (unknown origin) incubated for 120 mins by SPR analysis
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1442.22
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCCNC4)cc3c2)cs1
InChIKey: BEWNDCDAXDFYBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.43, ALogP 3.96, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): O=C1CCc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc2N1
InChIKey: HJIAGIJCQQNHED-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 406.45, ALogP 3.82, HBA 6, HBD 1, PSA 85.07, QED 0.49
Compound (SMILES): N[C@H](CC1CCC1)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: DNIYOYNBACNDAZ-GOSISDBHSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 334.42, ALogP 3.69, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): O=C(CN1C(=O)CCc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21)NO
InChIKey: ZUWQAQBAFIOFGZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 479.5, ALogP 2.71, HBA 8, HBD 2, PSA 125.61, QED 0.29
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CSP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: MJKYPWHGNIXWCL-BOHWMMLXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in wildtype human THP1-Dual cells assessed as IRF activation incubated for 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 692.48, ALogP -0.65, HBA 19, HBD 6, PSA 300.19, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: VYPOUZXLIJISCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 525, ALogP 2.84, HBA 6, HBD 2, PSA 144.07, QED 0.41
Compound (SMILES): CC1OC(=O)c2cc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)ccc21
InChIKey: YUUKOKMNEVSJES-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) by ADP-glo plus luminescence assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 531.57, ALogP 3.09, HBA 10, HBD 2, PSA 131.04, QED 0.47
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: DDWLYOWUFWXRGM-AWEZNQCLSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.77, ALogP 3.97, HBA 3, HBD 0, PSA 53.51, QED 0.56
Compound (SMILES): C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(Br)cc2OCc2ccccc2)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: GJADPVKUJFOIRY-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 642.3, ALogP 6.99, HBA 8, HBD 2, PSA 139.12, QED 0.19
Compound (SMILES): CCc1oc2cccc(I)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CIPAOTDUDSOTHT-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR in human plasma assessed as target occupancy incubated for 6 hrs in presence of E)-S-phenyl 3-(4-hydroxy-3,5-dimethyistyryl)benzothioate by fluorescence based competitive binding assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 643.98, ALogP 5.75, HBA 3, HBD 1, PSA 50.44, QED 0.29
Compound (SMILES): O=CN(O)C[C@@H](O)[C@H](O)[C@H](O)CCP(=O)(O)O
InChIKey: HWTGSIHSDQGXAV-FSDSQADBSA-N
Target: Phosphoheptose isomerase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q93UJ2
Assay: Inhibition of Burkholderia pseudomallei K96243 GMHA expressed in Escherichia coli BL21 (DE3) cells using sedoheptulose-7-phosphate as substrate preincubated for 30 mins followed by substrate and ATP addition measured after 30 mins by luminescence based analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 273.18, ALogP -2.52, HBA 6, HBD 6, PSA 158.76, QED 0.12
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)OCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: RNYRZTGVWAOSPG-ZIPWGJHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 532.3 nM (pChEMBL 6.269999980926514)
Descriptors: MW 606.76, ALogP 6.84, HBA 6, HBD 1, PSA 69.26, QED 0.3
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: CUNVDPGFSCYZBU-XZNVYLCOSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1861.13
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3cnn(CC)c3)nc3ccc(Cl)cc23)c1
InChIKey: FCHNDUSRWAGJES-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R/T790M mutant (695 to 10121 residues) expressed in Sf9 cells by ELISA method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 433.9, ALogP 5.11, HBA 7, HBD 3, PSA 96.76, QED 0.35
Compound (SMILES): COc1cncc(C#Cc2cc(C(=O)Nc3ccc4c(c3)C(F)(F)C[C@@H]4N3CCN(C)CC3)ccc2F)c1
InChIKey: KWCUYDDWUFSZAY-MHZLTWQESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 520.56, ALogP 4.67, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(c3ccc(O)cc3)CC2)c2ccccc21
InChIKey: BGSYKCXXCRINLI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 352.43, ALogP 3.21, HBA 5, HBD 1, PSA 53.01, QED 0.84
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3Br)c(=O)oc2c1
InChIKey: XUENCDRKKKZBMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2934 nM (pChEMBL 5.53000020980835)
Descriptors: MW 453.27, ALogP 2.46, HBA 6, HBD 2, PSA 128.7, QED 0.58
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(S(C)(=O)=O)CC1)c(=O)n2C
InChIKey: ZMWUBJWLJFQKIU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.59, ALogP 1.57, HBA 11, HBD 1, PSA 132.83, QED 0.44
Compound (SMILES): O=C1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: FHIQMBSQIFIQKQ-PPUGGXLSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 408.89, ALogP 4.09, HBA 6, HBD 0, PSA 69.9, QED 0.65
Compound (SMILES): N#Cc1cccc2c1OCC(c1cncc(CN3CCOC3=O)c1)O2
InChIKey: MWTPYVIPXYCVFA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 337.34, ALogP 2.42, HBA 6, HBD 0, PSA 84.68, QED 0.85
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CN(C(C)=O)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: KONJWDAMPIYIIS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 640.79, ALogP 3.96, HBA 8, HBD 2, PSA 121.67, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Cl)s2)=C(O)C1
InChIKey: HSALMRQWZUZLKC-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 25730 nM (pChEMBL 4.590000152587891)
Descriptors: MW 408.95, ALogP 5.89, HBA 5, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)c(OC)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XFYGZKXJXFGWPA-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 554.63, ALogP 6.41, HBA 6, HBD 2, PSA 80.26, QED 0.27
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1F
InChIKey: ZODXZQWLLJYZDI-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) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 517.61, ALogP 6.09, HBA 7, HBD 2, PSA 112.25, QED 0.17
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)c(OC)c1
InChIKey: UWTQOUQLNSQQHA-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 314.39, ALogP 4.47, HBA 3, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): COc1ccc([C@H](C)NC(=O)c2cn(C)c3ccc(-c4ccn5nc(NC(=O)C(C)C)nc5c4)cc23)cc1
InChIKey: LKZWCOXLHIWRFC-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 510.6, ALogP 4.98, HBA 7, HBD 2, PSA 102.55, QED 0.32
Compound (SMILES): C[C@H]1CN(C)CC[C@@H]1NC(=O)C1(Cc2ccc(Cl)cc2)CC1
InChIKey: VKOPNKGPBJIKFH-BBRMVZONSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at SSTR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cellular cAMP level incubated for 30 mins by HTRF analysis
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 320.86, ALogP 3.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@@H](NC(=O)[C@@H](CNC(=O)c2cc(S(=O)(=O)F)ccc2OC)NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PBOJQTNWRQLIAV-VSRYNRNNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of biotinylated BH3 peptide from N-terminal His6-tagged human Mcl-1 ligand binding domain (172 to 323 residues) expressed in Escherichia coli BL21(DE3) gold pLysS cells preincubated with protein for 2 hrs followed by incubation with BH3 peptide for 2 hrs by DELFIA assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1840.11
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4cccc(C(C)C)c4)CCCCC3)c2c1
InChIKey: JNZALIWCEIGUPF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.62, ALogP 5.48, HBA 3, HBD 4, PSA 95.25, QED 0.35
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc3ccccc3cn2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: WHLIFCPASXDGQY-LGPFSEQOSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 1b NS4B
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 697.85, ALogP 3.44, HBA 9, HBD 3, PSA 173.1, QED 0.28
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccc4nc(NC(=O)C5CC5)cn4n3)cc12)c1cccc(F)c1
InChIKey: SKGVUWMOEGCZJR-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 496.55, ALogP 4.87, HBA 6, HBD 2, PSA 93.32, QED 0.35
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: MIHHASRXEFINIJ-FNORWQNLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 515.02, ALogP 5.01, HBA 7, HBD 1, PSA 83.48, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)Cc3nnn[nH]3)C2)c(OC(F)F)n1
InChIKey: UHIZOQPGYVIZDH-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 485.5, ALogP 2.59, HBA 7, HBD 2, PSA 125.99, QED 0.5
Compound (SMILES): CCN1C(=O)c2cccc3c(O)ccc(c23)C1=O
InChIKey: JVGHLMFNEOYLLC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 241.25, ALogP 2.16, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): O=c1c(-c2cc(-c3cccc(C(F)(F)F)c3)no2)csc2ccccc12
InChIKey: VTGXGZKDWIIEDB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 373.36, ALogP 5.6, HBA 4, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): Cc1c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)nnn1-c1ccc(Br)cc1
InChIKey: MRWVQSBHOYUUQD-BJMVGYQFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 413.23, ALogP 4.14, HBA 6, HBD 0, PSA 90.92, QED 0.27
Compound (SMILES): NC(=O)NCCC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: XXGSTHNHVPMMJS-PKFCDNJMSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 373.22
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: YGALVRQYIBVKNK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 470.61, ALogP 4.35, HBA 4, HBD 5, PSA 119.56, QED 0.21
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@H]3C[C@H]3[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: IHPZNOSSXQYZFU-BVRBVLIYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 126.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.84, ALogP 4.56, HBA 4, HBD 0, PSA 60.23, QED 0.64
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(S(C)(=O)=O)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OPLPWYOYHLQKBW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 704.89, ALogP 4.15, HBA 9, HBD 2, PSA 138.74, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)C=CC(C)(C)O4)cc1
InChIKey: ZBCMZXUJUABTJX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse BMDM cells assessed as reduction in IL-1beta release by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.37, ALogP 4.36, HBA 5, HBD 1, PSA 68.9, QED 0.74
Compound (SMILES): CC(C)=NOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: TVPVVOZJWDJNDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 325.17, ALogP 2.19, HBA 5, HBD 1, PSA 98.82, QED 0.52
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NHBFRAJYMVFAMN-GAZKUNDRSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 864.13, ALogP 4.05, HBA 12, HBD 8, PSA 224.7, QED 0.07
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1OC[C@H]([C@@H]2O[C@@H](OC[C@H](O)COC(=O)CCCCCCCCCCC)[C@H](O)[C@H]2O)O1
InChIKey: BAPAWLHJONRZKV-VSAISIPJSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR2 in RmGM-CSF-induced wild type Black6 mouse BMDC cells lacking TLR4 assessed as increase in TNFalpha response incubated overnight by ELISA
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 630.9, ALogP 6.72, HBA 9, HBD 3, PSA 123.91, QED 0.06
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccc(F)cc2CN3)CCNCC1
InChIKey: PQDJPZHMUFEGIK-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.62, ALogP 4.73, HBA 8, HBD 3, PSA 88.4, QED 0.46
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2cn(CCOc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: QXAYCFUPUGWMNJ-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.48, ALogP 4.47, HBA 7, HBD 0, PSA 79.38, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C
InChIKey: BPJBALPEADJZPM-QZEPEJLESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 3436.8
Compound (SMILES): COc1cc(Cl)ccc1OC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: DUUJOUQQGRUMOK-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.87, ALogP 6.21, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): O=C(COc1ccc(C2CC2)cc1)NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2
InChIKey: LGYYGEYNIXHCIV-CLTQZESZSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.46, ALogP 4.1, HBA 6, HBD 1, PSA 86.48, QED 0.63
Compound (SMILES): CCOc1cc(Oc2cc(C)cc(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)NC2
InChIKey: CTJUHDDTAPNFKM-OZHYSGBWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 866.07, ALogP 7.81, HBA 8, HBD 5, PSA 156.12, QED 0.11
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C)c(C3CCN(C)CC3)nc21
InChIKey: LQVPTJNUZOETOA-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 514.63, ALogP 3.3, HBA 9, HBD 2, PSA 118.33, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCc4ccc(OC)c(OC)c4)cc3F)ncnc2cc1OC
InChIKey: KMKBUYYRCPBFME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 2353 nM (pChEMBL 5.630000114440918)
Descriptors: MW 561.57, ALogP 5.08, HBA 8, HBD 3, PSA 132.93, QED 0.22
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCC#Cc1ccc(Cl)cc1)Cc1ccccc1OCC#Cc1ccc(Cl)cc1)C(=O)O
InChIKey: LDKJQYZWHJHAOU-XIFFEERXSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2 in HEK293 cells assessed as reduction in glutamine uptake preincubated for 5 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 627.57, ALogP 6.66, HBA 5, HBD 2, PSA 85.02, QED 0.17
Compound (SMILES): c1cc(-c2c[nH]c3cc4cnccc4cc23)ccn1
InChIKey: DFIYULDPYGDCHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin kinase domain (470 to 798 residues) expressed in bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 245.28, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3cccc(Cl)c3)c3ccccc32)s1
InChIKey: HGYSJBUOWZTULL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 381.84, ALogP 5.27, HBA 4, HBD 1, PSA 59.3, QED 0.49
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(CCN)nn3)CN2C1=O
InChIKey: JTEJZABLGYDSAQ-SQASVEABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1201.4