lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: OZKNFFVLIBJPPM-IRGGMKSGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using Phac-Arg-Val-Arg-Arg-AMC as substrate incubated for 30 mins and measured by microplate reader method
Measurement: Ki = 0.0337 nM (pChEMBL 10.470000267028809)
Descriptors: MW 873.09, ALogP -4.44, HBA 11, HBD 20, PSA 468.99, QED 0.02
Compound (SMILES): CCNC(=O)c1cnc(-c2cncc(Oc3ncccc3OCC)c2)nc1
InChIKey: GDVFYAPTMWNIKT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in Sf9 insect cell membrane using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates assessed as incorporation of [1-14C]decanoyl into triacylglycerol preincubated for 120 mins followed by substrate addition and measured after 40 mins by scintillation counting method
Measurement: IC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 365.39, ALogP 2.87, HBA 7, HBD 1, PSA 99.12, QED 0.69
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1
InChIKey: OKHRVKARLOVBRJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 479.58, ALogP 6.18, HBA 4, HBD 1, PSA 75.44, QED 0.34
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(CCCc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: FWSHCMNGNALZOS-AREMUKBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 465.57, ALogP 4.02, HBA 5, HBD 1, PSA 65.9, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1OCC1CC1)c1ccccc1NS(=O)(=O)C1CC1
InChIKey: PPLHOTKOWBYPDT-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 386.47, ALogP 3.63, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): O=c1oc2cc(-c3cnc4[nH]ccc4c3)ccc2n1Cc1cccc(F)c1
InChIKey: QJMUMGQAWLYBMJ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.36, ALogP 4.33, HBA 4, HBD 1, PSA 63.82, QED 0.52
Compound (SMILES): Cl.NC[C@H](NC(=O)c1cccc(-c2cccc([N+](=O)[O-])c2)c1)c1ccccc1
InChIKey: FATVOOANCZWIAA-BDQAORGHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 361.4, ALogP 3.69, HBA 4, HBD 2, PSA 98.26, QED 0.52
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1F
InChIKey: LPJLTNMUBMTVFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A 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 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 284.31, ALogP 3.68, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1
InChIKey: KJFVXQCINKFONB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement of [125I]KX1 from PARP1 in human OVCAR-8 cells incubated for 1 hr by wizard gamma counter analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 381.41, ALogP 2.51, HBA 4, HBD 1, PSA 75.29, QED 0.75
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(C(=O)c4ccccc4)c3)ccc21
InChIKey: HNYBJPOJZNKAPJ-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 40570 nM (pChEMBL 4.389999866485596)
Descriptors: MW 420.49, ALogP 3.63, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): COc1cc2nn([C@H]3CC[C@@]4(CC3)CC(=O)N(C)C4)cc2cc1C(=O)Nc1cnc2cccnn12
InChIKey: RXVNKPUWTRJPHR-CKQQTVSASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus infected insect cells using KKARFSRFAGSSPSQSSMVAR as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 473.54, ALogP 3.3, HBA 8, HBD 1, PSA 106.65, QED 0.49
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3c1c(OCCCN1CCCC1)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: GEODMGXZFMNHOT-IZZNHLLZSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 673.89, ALogP 7.73, HBA 8, HBD 0, PSA 99.21, QED 0.21
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccc(O)cc5)CC4)C3)c2cc1OC
InChIKey: IYMUOGNLGRYKDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 449.56, ALogP 3, HBA 8, HBD 1, PSA 74.19, QED 0.62
Compound (SMILES): C[C@@H](NS(=O)(=O)c1cccc(Cl)c1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KRAJLGNVKIEQKY-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 446.98, ALogP 5.67, HBA 3, HBD 1, PSA 59.06, QED 0.55
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2OC)[C@H]1NC(C)=O
InChIKey: QOQKJNHXWGNEFA-WYMJOSIYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 568.96 nM (pChEMBL 6.25)
Descriptors: MW 480.61, ALogP 4.31, HBA 5, HBD 3, PSA 96.89, QED 0.44
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2sccc2n1
InChIKey: KZSDWTGPWUTSNB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 27.41 nM (pChEMBL 7.559999942779541)
Descriptors: MW 584.75, ALogP 5.58, HBA 10, HBD 1, PSA 83.06, QED 0.3
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2ccccc2O)nn1)Cc1cccc(F)c1
InChIKey: RKHSJMSGUFIOAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 423.53, ALogP 5.45, HBA 5, HBD 1, PSA 58.48, QED 0.39
Compound (SMILES): CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](OC)[C@H]5OS(=O)(=O)[O-])[C@H](OC)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: VJYVJHFFZGDXSK-DFXGRGEESA-C
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa (unknown origin) using chromogenic substrate incubated for 7 min in presence of antithrombin by absorbance based assay
Measurement: IC50 = 108.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1633.37
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4ccc(Cl)c(Cl)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: AYBQPLWOCHOTEZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.38, ALogP 5.74, HBA 4, HBD 2, PSA 75.18, QED 0.3
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: MSVGQMRQKDSOMX-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.04, ALogP 4.73, HBA 5, HBD 2, PSA 81.75, QED 0.51
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(O)cc1Cl
InChIKey: BHXKRBOGEMMRIP-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 strain (1564 to 1876 residues) expressed in Escherichia coli BL21(DE3) using FRET substrate measured after 3 hrs by enzymatic assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.84, ALogP 5.39, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccccn2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: MKFAZOWTXPCVFJ-GXFZAZKKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 711.64, ALogP 7.6, HBA 6, HBD 4, PSA 112.58, QED 0.13
Compound (SMILES): CN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)OCF)c3)cc2C#N)cc1
InChIKey: QJTTYKHATNTQRZ-LDADJPATSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 539.65, ALogP 6.89, HBA 5, HBD 0, PSA 73.64, QED 0.22
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccc(C(C)(C)C)cc4)C3)cc2)C1
InChIKey: HUQDTEDXUHQISP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.53, ALogP 4.45, HBA 5, HBD 0, PSA 51.13, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: PBMXINFGCMNYAM-HDCKLXEVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 3072.67
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-c3cccnc3)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: RJVBLELKWSSFMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 515.58, ALogP 5.68, HBA 7, HBD 4, PSA 134.92, QED 0.2
Compound (SMILES): O=C(Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(F)cc2)c1)Nc1cc(Cl)nc(Cl)c1
InChIKey: OOCJGOKURIDWFC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 7.48 nM (pChEMBL 8.130000114440918)
Descriptors: MW 502.3, ALogP 7.9, HBA 4, HBD 2, PSA 72.48, QED 0.26
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)c(F)c3c2C(C)C)cc(C)n1
InChIKey: VCSMIPVBBBTQIR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 365.5, ALogP 5.58, HBA 2, HBD 2, PSA 40.71, QED 0.64
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIKey: VQSFXLKTCODPAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.48, ALogP 3.09, HBA 5, HBD 0, PSA 69.93, QED 0.56
Compound (SMILES): C[N+]1(CCOc2ccc(/C=C/c3ccccc3)cc2)CCCCC1.[I-]
InChIKey: GHSZXGVWNMHYAK-ASTDGNLGSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 322.47, ALogP 4.87, HBA 1, HBD 0, PSA 9.23, QED 0.54
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1
InChIKey: OZAUCXKCFJDDRB-YZQOHXRLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 510.56, ALogP -2.09, HBA 7, HBD 8, PSA 193.97, QED 0.17
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIKey: BAMYDJHSRDFELL-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 498.54, ALogP 5.32, HBA 7, HBD 1, PSA 107.77, QED 0.25
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cncc3Cl)cc2F)c1=O
InChIKey: KNGXLDIJPBNUBM-QMMMGPOBSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 522.82, ALogP 2.85, HBA 9, HBD 2, PSA 124.16, QED 0.46
Compound (SMILES): Cc1cc(C(C)Nc2cc(F)ccc2F)c2oc(N3CCOCC3)nc(=O)c2c1
InChIKey: LFDSNKVYOHMZTO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.41, ALogP 3.78, HBA 6, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): O=C(NCCC1CCN(Cc2cccc(F)c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: TUMRRAKDBINKBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 513.62, ALogP 5.24, HBA 4, HBD 3, PSA 90.12, QED 0.3
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc([C@]4(F)CCCNC4)cc3)nc12
InChIKey: WKTMMORAVFTJMW-IBGZPJMESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged recombinant human PARP1 (2 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by colorimetric assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 338.39, ALogP 2.67, HBA 4, HBD 2, PSA 72.94, QED 0.77
Compound (SMILES): CCn1nc(C)cc1C(=O)NCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)nn3CC)n(C)c12
InChIKey: SZRWWBFZIKGCGY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 6222 nM (pChEMBL 5.210000038146973)
Descriptors: MW 535.61, ALogP 2.17, HBA 10, HBD 3, PSA 163.98, QED 0.25
Compound (SMILES): CC(=O)n1cnc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: DTIQHMJLUKTZGK-NWWCLGBMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 549.8, ALogP 6.44, HBA 5, HBD 0, PSA 64.43, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: DHDXVQJEEHRETI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1019.04
Compound (SMILES): Cc1ccc(CN(C(=O)c2ccco2)C2CCN(CCc3ccccc3)CC2)cc1
InChIKey: SERJLTWDEISIDN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 402.54, ALogP 4.94, HBA 3, HBD 0, PSA 36.69, QED 0.56
Compound (SMILES): CCNC(=O)c1noc(-c2cc(-c3ccc(C)cc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: UDZVCJITJNDSEF-UHFFFAOYSA-N
Target: Heat shock protein 90 homolog (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P46598
Assay: Inhibition of HSP90 extracted from Candida albicans SC5314 lysate using FITC-Geldanamycin as substrate incubated for 6 hrs by fluorescence polarization assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 513.59, ALogP 4.98, HBA 7, HBD 3, PSA 108.06, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1)c1ccccc1
InChIKey: RKUVAJJWGHEAHQ-UKTHLTGXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 427.43, ALogP 4.78, HBA 4, HBD 1, PSA 76.37, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(N)(=O)=O)n1
InChIKey: LLKMIHRTMINQDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using ATP-labelled peptide substrate by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 602.17, ALogP 3.46, HBA 10, HBD 4, PSA 140.98, QED 0.29
Compound (SMILES): CCCC[C@@H]1N[C@@H](CO)C(=O)NCC(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]5CCCN5C(=O)CN)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@H]([C@@H](C)O)NC3=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)N[C@@H](CCCC)C(=O)NC2=O)C(=O)NC1=O
InChIKey: KJQRFXNTNLAISS-PTANJAINSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from recombinant Lymnaea stagnalis Acetylcholine-binding protein by radioligand binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 3535.15
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: FMRGAIDONMILDD-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 489.64, ALogP 4.24, HBA 7, HBD 1, PSA 65.9, QED 0.43
Compound (SMILES): COc1ccc(CC(=O)Nc2ccccc2O)cc1
InChIKey: DZGQWMZCUGAQHP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.29, ALogP 2.58, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): Clc1nc(NCc2ccccc2)c2c(-c3ccccc3)csc2n1
InChIKey: KSALYJNXBBPMPD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) co-expressed wih Gal4-alphaII-VP16 transfected in human HepG2 cells incubated for 24 hrs by LiSA assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 351.86, ALogP 5.62, HBA 4, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): CCc1ccc2c(c1)nc(NCc1ccccn1)n2Cc1ccccc1
InChIKey: GKYDNADDNIWBSU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 342.45, ALogP 4.65, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C1CCOC1)C2=O
InChIKey: CEORJBCWXRXGHB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.44, ALogP 3.55, HBA 6, HBD 0, PSA 77.69, QED 0.62
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NNC(O)CN(C)CC(=O)O
InChIKey: YVTRKFVDAVLBQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 460.51, ALogP 1.31, HBA 9, HBD 4, PSA 133.25, QED 0.25
Compound (SMILES): COc1cc(CCNC2CCOc3ccccc32)c(OC)cc1Br
InChIKey: VHCSKHPOCQXHCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as beta arrestin-2 recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 392.29, ALogP 4.12, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): NNc1cccnn1
InChIKey: YTRGNBTVTHPFJM-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartic acid and alpha-ketoglutaric acid as substrates assessed as reduction in absorbance of NADH incubated for 20 mins in presence of MDH1 and NADH by HTS assay
Measurement: IC50 = 29440 nM (pChEMBL 4.53000020980835)
Descriptors: MW 110.12, ALogP -0.24, HBA 4, HBD 2, PSA 63.83, QED 0.39
Compound (SMILES): O=c1[nH]cc(CCc2cccc(Cl)c2)[nH]c1=O
InChIKey: WNZIIPJUNJNGDD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 250.69, ALogP 1.5, HBA 2, HBD 2, PSA 65.72, QED 0.81
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: FAWRNSVRMDMFLI-CDJZJNNCSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 603.36, ALogP 3.69, HBA 10, HBD 3, PSA 131.34, QED 0.29
Compound (SMILES): Cc1ccc(OCCc2ccccc2)cc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: YTTIPDVWMDEKFB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 486.54, ALogP 6.47, HBA 4, HBD 1, PSA 64.99, QED 0.26
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc5cn[nH]c5n4)CC3)cc2[nH]c1=O
InChIKey: SIXPYBLRWJFETC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 389.46, ALogP 2.08, HBA 6, HBD 2, PSA 93.8, QED 0.56
Compound (SMILES): O=C(O)c1cnn(-c2cccc(-c3cccc(C(=O)N4CCCCC4)c3F)c2)c1C1CC1
InChIKey: POXZWUFGBAMZNF-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 433.48, ALogP 4.88, HBA 4, HBD 1, PSA 75.43, QED 0.62
Compound (SMILES): CCNCCNC(=O)CC(CC(=O)N(CC)C1Cc2ccccc2C1)c1ccccc1
InChIKey: MYQAZJPTQKQPCL-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of SAH hydrolase (unknown origin)
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 421.59, ALogP 3.29, HBA 3, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: DABXPLMLZXRFGM-HVURCESRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 558.68, ALogP 1.98, HBA 7, HBD 4, PSA 151.93, QED 0.25
Compound (SMILES): CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-JOCHJYFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
InChIKey: AAWDDTXQRGJVFI-GOSISDBHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin (67 to 406 residues) expressed in HEK293 cells using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp as fluorescent quenching substrate incubated for 1 hr by FRET analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 415.49, ALogP 1.26, HBA 7, HBD 2, PSA 97.72, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1)N1CCNCC1
InChIKey: MVNMSJKQMNWECK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 426.47, ALogP 3.88, HBA 5, HBD 2, PSA 82.78, QED 0.52
Compound (SMILES): COc1cc2cc3c(cc2oc1=O)OC(C)(C)CC3
InChIKey: USZOSUXYWTWNLU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 260.29, ALogP 2.91, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: FMOLFXOGJCZPJG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 634.73, ALogP 6.76, HBA 8, HBD 2, PSA 120, QED 0.17
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(NCc4ccn(C)n4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: CJTAOKZPUNLPFN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 734.62, ALogP 7.17, HBA 11, HBD 2, PSA 163.28, QED 0.1
Compound (SMILES): COc1cccc2c1C(O)C(C)(C)CO2
InChIKey: MAPRDKQMMLTICI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.26, ALogP 2.15, HBA 3, HBD 1, PSA 38.69, QED 0.77
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1C[C@@H]2CC[C@H]1O2
InChIKey: RFQDLTYXNINJON-ZCDTZLGTSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.16
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)CC2)cc1C(=O)O
InChIKey: CNIGWNHYMRJFCQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 623.6, ALogP 1.41, HBA 9, HBD 5, PSA 218.92, QED 0.19
Compound (SMILES): Cn1c(CNC(=O)CCCOc2ccccc2)nc2ccccc2c1=O
InChIKey: CMODAEOTDDMZKL-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 351.41, ALogP 2.41, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(OC(C)C)c(C#N)c4)nn3)cc2)C1
InChIKey: HHDIMUDFJGTHHF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 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 = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 431.5, ALogP 3.2, HBA 8, HBD 0, PSA 93.27, QED 0.53
Compound (SMILES): COC1(C(=O)NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(C)n2)CC1
InChIKey: IYPXGGXWYCGJCN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 422.45, ALogP 2.8, HBA 8, HBD 2, PSA 120.26, QED 0.63
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C1Cc1ccc(-c2ccc(OC)cc2)cc1
InChIKey: MJXDCLDSCMWOHL-KWJLABMDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 850.11, ALogP 6.49, HBA 8, HBD 3, PSA 146.38, QED 0.1
Compound (SMILES): O=C(Cn1sc2cc(F)ccc2c1=O)NC1CCCCC1
InChIKey: JHTXVOZTSTVUID-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.38, ALogP 2.65, HBA 4, HBD 1, PSA 51.1, QED 0.95
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: HADODNIAGURARL-RLCCDNCMSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.14
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C
InChIKey: YDEDQIKUUQNOAK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 525.66, ALogP 4.07, HBA 7, HBD 3, PSA 144.14, QED 0.34
Compound (SMILES): Cc1ccc2nc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: XEOMLDSNRYJVEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 522.65, ALogP 2.85, HBA 7, HBD 2, PSA 124.15, QED 0.26
Compound (SMILES): Cc1c(CC[S+]([O-])CCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: QUSFFGBNDHUOAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate preincubated for 15 mins followed substrate addition and assessed as inhibition of PGE2 production after 30 mins by enzyme immuno-assay (EIA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.56, ALogP 3.42, HBA 5, HBD 1, PSA 82.36, QED 0.51
Compound (SMILES): Cc1nc2c(o1)C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: ZAZYMDGITPXKEN-NJCCJZKLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 28080 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508.75, ALogP 6.49, HBA 4, HBD 0, PSA 55.57, QED 0.44
Compound (SMILES): COc1ccc(-c2ccccn2)c2c1-c1c(O)ccc(C)c1C(COC(C)=O)C2
InChIKey: RPIPGYJMWYJASB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.45, ALogP 4.64, HBA 5, HBD 1, PSA 68.65, QED 0.66
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: OXKXQGLHLVAFBV-RZCQQDKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 501.67, ALogP 1.97, HBA 5, HBD 3, PSA 131.4, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Oc3ccc(N)nc3)cc2)c1
InChIKey: AKESJQKZAXZFNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.38, ALogP 4.11, HBA 5, HBD 3, PSA 98.5, QED 0.64
Compound (SMILES): CN(C)C(=O)[C@]1(C)CC[C@@](CF)(c2cc(-c3ccc(F)cn3)ccc2F)N=C1N
InChIKey: BTEDEEMQWBFCGI-NHCUHLMSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 404.44, ALogP 3.44, HBA 4, HBD 1, PSA 71.58, QED 0.85
Compound (SMILES): COC(=O)c1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: RRVKHMUIVRFXHN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 463.33, ALogP 5.23, HBA 4, HBD 0, PSA 58.97, QED 0.5
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(O)c1)Nc1ccc2oc3ccc(NC(=O)/C=C/c4cc(O)c(O)c(O)c4)cc3c(=O)c2c1
InChIKey: BMYMMOPXQGXILG-FACPPWRESA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Synuclein (unknown origin) aggregation assessed as aggregation inhibitory ratio by measuring relative fluorescence intensity and measured after 72 hrs by ThT flourescence assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 582.52, ALogP 4.48, HBA 10, HBD 8, PSA 209.79, QED 0.08
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)CCC(=O)N5C(C)C)n3)nc2)CC1
InChIKey: FANLUYWGFPJTRL-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 3717 nM (pChEMBL 5.429999828338623)
Descriptors: MW 517.61, ALogP 3.89, HBA 7, HBD 1, PSA 94.56, QED 0.53
Compound (SMILES): CC(=O)O[C@H]1CCc2c(ccc3c2C(=O)C(=O)c2c(C)coc2-3)C1(C)C
InChIKey: ZNETYQNVRDRJJV-HNNXBMFYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.39, ALogP 3.79, HBA 5, HBD 0, PSA 73.58, QED 0.58
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)C(C)(C)SCc2ccc(cc2)CSC1(C)C
InChIKey: YZCBXHDXDMUXAB-NZBWMEQUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1163.49
Compound (SMILES): Fc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1C(F)(F)F
InChIKey: TYQXTKKNEIPCJE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 142.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.86, ALogP 6.9, HBA 6, HBD 2, PSA 62.73, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OS(=O)(=O)F)cc3)nc2n(CCC)c1=O
InChIKey: XXTORBAODRINLP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 410.43, ALogP 1.97, HBA 8, HBD 1, PSA 116.05, QED 0.6
Compound (SMILES): N/C(=N\C(=O)NCCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LWJGSJNOFIWGGP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 568.74, ALogP -0.09, HBA 10, HBD 8, PSA 262.62, QED 0.08
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6cccc7c6oc6ccccc67)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: JCSILUXBZPSGBQ-ZLUZWUJJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 839.61, ALogP 1.83, HBA 20, HBD 7, PSA 329.9, QED 0.12
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCC(C(=O)NCCCCCC(=O)NO)CC3)cc2)ncc1Cl
InChIKey: KHGPOAKMWUTOIJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.1242 nM (pChEMBL 9.90999984741211)
Descriptors: MW 672.25, ALogP 5.19, HBA 10, HBD 5, PSA 165.65, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cn(-c5ccc(Cl)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: QUKDJVQRQSRGMQ-PCULNXKLSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of DNA topoisomerase 2 alpha (unknown origin) measured by topoisomerase-mediated DNA relaxation assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 619.03, ALogP 4.08, HBA 11, HBD 1, PSA 132.26, QED 0.3
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CCCC(=O)NC3CCCC3)c(=O)c3ccccc32)cc1Cl
InChIKey: NLYBPJJNGWQWJA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.02, ALogP 3.31, HBA 8, HBD 2, PSA 120.66, QED 0.41
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(O)C5CCN(C)C5)cc4)c3c2)ccc1N1CCN(C)CC1
InChIKey: HYSOTUXYDRENNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 495.67, ALogP 4.94, HBA 5, HBD 2, PSA 58.63, QED 0.41