lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cccnc4-c4ccc(F)nc4)CC3)C2)C1
InChIKey: JMDAOFRTLSUSCK-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Modulatory activity at M4 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 439.54, ALogP 3.42, HBA 6, HBD 0, PSA 61.8, QED 0.68
Compound (SMILES): COc1cc(OC)cc(-c2cnc3[nH]cc(-c4csc(C)n4)c3c2)c1
InChIKey: WUWDEJIVGSVHJM-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 241.35 nM (pChEMBL 6.619999885559082)
Descriptors: MW 351.43, ALogP 4.68, HBA 5, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4c(cnn4CC(F)(F)F)c3)nn2)cc1F
InChIKey: NLYKTSMKLHENPY-ZKKBRJJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 448.4, ALogP 4.1, HBA 6, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: KXDWQWPLUBDDIU-MYLNTLEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 808.07, ALogP 1.39, HBA 8, HBD 9, PSA 214.61, QED 0.04
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(CC2CCNCC2)C1
InChIKey: ZEOVBBZEBDKWQW-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 479.97, ALogP 3.84, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@H](OC)[C@@H]3O)nn2)cc1
InChIKey: LMBDWDRNJQZJMX-CTWRKMMKSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 506.54, ALogP 0.38, HBA 11, HBD 4, PSA 165.26, QED 0.34
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2ccc(Br)cc21
InChIKey: KPXMBBXEDXIEPC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant GST-tagged nsp15 endonuclease activity using 5'-6-FAM-AArUAA-lowa Black FQ-3' as substrate assessed as cleavage of substrate measured every 2 min for 1 hrs by FRET-based Nsp15 EndoU assay
Measurement: IC50 = 82900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 274.08, ALogP 2.2, HBA 3, HBD 1, PSA 76.68, QED 0.58
Compound (SMILES): O=C(NCc1cccc2cnccc12)c1cc(O)ccc1Cl
InChIKey: OKFDIESUISAIHK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced increase in fluorescence preincubated for 30 mins followed by BzATP addition and measured after 15 mins by YO-PRO-1 based inverted fluorescence microscopic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.76, ALogP 3.52, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1ccc(C#N)cc1F)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: IXOBYZSYXWEOPO-MORLXBONSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 324.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 467.93, ALogP 3.27, HBA 6, HBD 2, PSA 103.39, QED 0.7
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOCC2c2ccc(-n3nc(C(F)(F)F)cc3C)cc2)c2occc2n1
InChIKey: JFJGUFRLVSYRRU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 212.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 577.57, ALogP 5.66, HBA 10, HBD 0, PSA 104.22, QED 0.25
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(OC)cc2)sc1C
InChIKey: QHYZIOGPCMVEPK-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 277.35, ALogP 3.3, HBA 5, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): COc1c(Cl)cccc1Nc1c(-c2ccnc(C)n2)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1
InChIKey: VOYTYYKXZFWRTH-LSDHHAIUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 483.96, ALogP 3.82, HBA 7, HBD 3, PSA 110.39, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCCCC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: AKSMJHNAOPOQIW-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.57, ALogP 6.1, HBA 3, HBD 2, PSA 43.95, QED 0.4
Compound (SMILES): C=CC(=O)NCC(=O)NC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: PJQWCQDYRNHJAZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly as a substrate by continuous colorimetric assay
Measurement: Ki = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 373.5, ALogP 1.61, HBA 3, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): [2H]C([2H])(c1c[nH]c2cccc(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)c12)[C@H]1CCCN1C([2H])([2H])[2H]
InChIKey: KNVUQBOOJFHZIJ-AMBFSIFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor incubated for 90 mins by Microbeta2 scintillation counting analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 478.72, ALogP 8.13, HBA 3, HBD 1, PSA 45.33, QED 0.11
Compound (SMILES): CCn1c(=O)c2cc(OC)c(OC)cc2c2cccc(/C=N/C3C=CNN3)c21
InChIKey: VEXLBMJFNHTNHE-WSDLNYQXSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC9
Assay: Binding affinity to SARS-CoV-2 N-pro assessed as dissociation constant by SPR analysis
Measurement: Kd = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.43, ALogP 2.56, HBA 7, HBD 2, PSA 76.88, QED 0.53
Compound (SMILES): CC(C)(C)COC(=O)c1csc(-c2c(Cl)cccc2Cl)n1
InChIKey: CXBRTUGWDZKWHD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.26, ALogP 5.32, HBA 4, HBD 0, PSA 39.19, QED 0.71
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCOCCOCCOCCOCCOCCNCc3cccc(Nc4nnc(-c5ccccc5)o4)c3)c2)o1
InChIKey: SJTMDMCKJBYQQH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 869.04, ALogP 8.21, HBA 15, HBD 4, PSA 172.11, QED 0.03
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(B(O)O)c3)c(OC)c2)[C@H]1NC(C)=O
InChIKey: SLIUOVZPDYZKMT-HNPKZYAISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 22390 nM (pChEMBL 4.650000095367432)
Descriptors: MW 554.45
Compound (SMILES): Cl.OCCNC1c2ccccc2CCc2ccccc21
InChIKey: KHVVJXDDCYKRRK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at human GluN1/GluN2A receptor expressed in HEK293 cells assessed as inhibition of L-glutamate induced response at -60 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 253.35, ALogP 2.46, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)cc3)sc3c2CCOC3)cc1
InChIKey: AKSMXJLDRUUWDB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 125.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 523.61, ALogP 6.45, HBA 5, HBD 2, PSA 88.77, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(Br)cc43)C(=O)N2C2CC2)cc1
InChIKey: MIMGIDPGUZKVJN-WPVBHTSVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase I catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3866 nM (pChEMBL 5.409999847412109)
Descriptors: MW 519.4, ALogP 3.19, HBA 6, HBD 2, PSA 121.93, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(C(F)(F)F)cc6)cc5)[nH]c4c3)cc2)CC1
InChIKey: VCOROHYWPBOXEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 28.66 nM (pChEMBL 7.539999961853027)
Descriptors: MW 555.6, ALogP 6.92, HBA 4, HBD 2, PSA 64.26, QED 0.25
Compound (SMILES): Cc1nc(C(C)C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: MDEOKTNQAUGBTF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2682 nM (pChEMBL 5.570000171661377)
Descriptors: MW 543.64, ALogP 7.4, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc(CN5CCC(O)CC5)co4)cc3OC)nc2N1C1CCCC1
InChIKey: CSIKNEGBVPVXJO-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 561.69, ALogP 4.34, HBA 10, HBD 2, PSA 120.09, QED 0.41
Compound (SMILES): O=C(NC1Cc2ccccc2C1)c1c(-c2ccc3c(c2)OCCO3)nc2occn12
InChIKey: GNIZKMAYYDMGII-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.42, ALogP 3.26, HBA 6, HBD 1, PSA 78, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccccc3O)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: PZHIPMHVJJVELL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 375.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 500.56, ALogP 1.77, HBA 7, HBD 4, PSA 172.89, QED 0.4
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCc2ccncn2)c(CO)c1
InChIKey: RWBYCMBEHBTAPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.59, ALogP 4.03, HBA 6, HBD 1, PSA 92.62, QED 0.54
Compound (SMILES): CCn1c(NC(C)C)nc2c(Br)csc2c1=O
InChIKey: ODNUZADUQKUBRE-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 316.22, ALogP 3.06, HBA 5, HBD 1, PSA 46.92, QED 0.95
Compound (SMILES): CC(=O)N[C@@H](C(=O)N1C[C@H](O)[C@@H](F)C1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: MNNVXLLCYGGFOQ-VHRCFOOQSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to HIF-2alpha (unknown origin) assessed as dissociation constant
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 490.6, ALogP 2.2, HBA 6, HBD 3, PSA 111.63, QED 0.57
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C(=O)Nc3cccc(B(O)O)c3)cc2)[C@H]1NC(C)=O
InChIKey: PMKNNOOONUDRCN-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 47470 nM (pChEMBL 4.320000171661377)
Descriptors: MW 537.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: NOCXESWRDNYZNR-UEUMJFBFSA-N
Target: Apoptosis-associated speck-like protein containing a CARD (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ3
Assay: Binding affinity to Alexa647-labeled ASC (unknown origin) assessed as dissociation constant incubated for 5 mins by fluorescence spectra based analysis
Measurement: Kd = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1245.5
Compound (SMILES): COc1ccc(-c2cn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)cn1
InChIKey: AUWGBUPPTQWBMH-BDPMCISCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.59, ALogP 2.94, HBA 9, HBD 1, PSA 90.1, QED 0.55
Compound (SMILES): Cc1cc(C(=O)NCc2cscn2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIKey: JAWRSCZGHLPVMC-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Z-RLRGG-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.62, ALogP 4.82, HBA 7, HBD 2, PSA 101.8, QED 0.33
Compound (SMILES): CCCNS(=O)(=O)c1ccc(-c2ccccc2N(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1
InChIKey: OTZXCUSDGCWVEA-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 JJ74.A1 cells assessed as reduction in LPS/ATP-induced IL-1 beta release pretreated with LPS for 4.5 hrs followed by compound addition for 30 mins prior to ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 597.2, ALogP 7.32, HBA 5, HBD 1, PSA 75.71, QED 0.18
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(CC2CCCCN2)C1
InChIKey: XHCVYQPPPCTZOI-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 479.97, ALogP 3.99, HBA 6, HBD 2, PSA 100.36, QED 0.55
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc(C(F)(F)F)c4)cs3)cc2)no1
InChIKey: HFDUXMKRIDOQKQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.49, ALogP 5.67, HBA 7, HBD 2, PSA 97.12, QED 0.37
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccccc1C.O=C(O)C(=O)O
InChIKey: FPZSBAHLRPAGDD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 299.37, ALogP 3.45, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1-c1nc(-c2ccncc2Cl)no1
InChIKey: QFYZBMWHMMJUSC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 in HEK293T cells by measuring 14C-uric acid uptake pre-incubated fro 5 mins and measured after 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.79, ALogP 4.82, HBA 5, HBD 1, PSA 89.11, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: OSBWEQAOENBUAC-PYYQBVBOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTPN1 using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1685.05
Compound (SMILES): Cn1ncc2ccc(Cc3cccc(OC4CCN(Cc5nc6c(F)cc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)n3)c(F)c21
InChIKey: QYYWCWASXAXYFX-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 602.64, ALogP 4.72, HBA 9, HBD 1, PSA 107.53, QED 0.26
Compound (SMILES): CC(=O)c1ccc(-n2cc(C(=O)O)cn2)nc1
InChIKey: QFCJGHPXQJLXLS-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 231.21, ALogP 1.17, HBA 5, HBD 1, PSA 85.08, QED 0.8
Compound (SMILES): Cc1cc(N2CC3CCCCC3C2)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: JMPXMWCNTKKTEO-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.55, ALogP 4.87, HBA 4, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): O=C(c1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)N1CCCC(CO)C1
InChIKey: HXSNYGAFUGIUSD-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 measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 618.76, ALogP 2.87, HBA 10, HBD 3, PSA 128.21, QED 0.34
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)c(CO)c1-2
InChIKey: FMVWPZADTYVIRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin)
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 396.57, ALogP 6.74, HBA 3, HBD 2, PSA 49.69, QED 0.51
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cccc(O)c1
InChIKey: MYZZWKYDVPNBNI-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 papain-like protease (PLpro) incubated for 30 mins by FRET assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 291.39, ALogP 4.74, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: HJFXWKVGROXVSG-PMACEKPBSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 546.65, ALogP 1.56, HBA 7, HBD 6, PSA 188.53, QED 0.13
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1ccc(F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)c(F)c1
InChIKey: ZZDVRWBZZKYIID-AJTFRIOCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 487.49, ALogP 5.4, HBA 4, HBD 1, PSA 41.93, QED 0.45
Compound (SMILES): Nc1nc(NCC2CCNC2)cnc1Sc1cccc(Cl)c1Cl
InChIKey: MIZLBWMSFWORGI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged full-length recombinant SHP2 (unknown origin) using bisphosphorylated IRS-1 peptide/DiFMUP as substrate preincubated with compound and bisphosphorylated IRS-1 peptide for 40 mins followed by DiFMUP addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 370.31, ALogP 3.54, HBA 6, HBD 3, PSA 75.86, QED 0.75
Compound (SMILES): CC(C)c1csc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)n1
InChIKey: HRQYEIDDBHBXFV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.48, ALogP 3.33, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cc(C(=O)O)cc(-c2nc3ccccc3o2)c1
InChIKey: FTBWXTIPYHFZFN-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.83, ALogP 5.03, HBA 4, HBD 2, PSA 92.43, QED 0.48
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3c(c2)CN2CCc4cc5c(cc4C2C3)OCO5)CC1
InChIKey: AMPFIRDVUUDMSF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 15.62 nM (pChEMBL 7.809999942779541)
Descriptors: MW 490.6, ALogP 3.84, HBA 5, HBD 2, PSA 83.14, QED 0.68
Compound (SMILES): CCC1CCCCC1c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: RLGQIGLWXRBQPV-QJLPXFQTSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 336.41, ALogP 2.65, HBA 3, HBD 3, PSA 92.42, QED 0.74
Compound (SMILES): N#Cc1nccc(C(=O)NCc2ccn(C(=O)Cc3ccccc3)n2)n1
InChIKey: ZLTUTEIQFIFNRW-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 346.35, ALogP 1.36, HBA 7, HBD 1, PSA 113.56, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2)c2c(N)noc2n1
InChIKey: VPKOTZQWBZRYHL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.41, ALogP 4.64, HBA 7, HBD 3, PSA 149.21, QED 0.32
Compound (SMILES): C[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: BICLKYBBUQQJQX-DPNDMPAOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR stably expressed in HeLa cell membrane
Measurement: Ki = 134.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 477.31, ALogP 2.35, HBA 7, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCCCCCCC(=O)N5CCN(c6ccc(CCOc7ccc(C8CCC(=O)NC8=O)cc7)cn6)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: OJHKUWHPFUWVCK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET auto-kinase activity in human TPC1 cells
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 972.16, ALogP 6.74, HBA 15, HBD 1, PSA 183.65, QED 0.06
Compound (SMILES): Cc1nc(-c2c[nH]c3ncc(-c4ccsc4)cc23)cs1
InChIKey: JQUFHYFAXJSBSK-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 120.15 nM (pChEMBL 6.920000076293945)
Descriptors: MW 297.41, ALogP 4.72, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cc1n[nH]c(C2CCC2)c1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: VXCFKAWUHOQERW-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.57, ALogP 4.77, HBA 6, HBD 2, PSA 90.04, QED 0.59
Compound (SMILES): CC(=O)Nc1nc(OC(C)c2ccc(F)cc2)ccc1N
InChIKey: KVLWTDGWZWMYIZ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 18880 nM (pChEMBL 4.71999979019165)
Descriptors: MW 289.31, ALogP 2.9, HBA 4, HBD 2, PSA 77.24, QED 0.91
Compound (SMILES): Oc1ccc(NC(=S)c2ccc(O)c(O)c2)cc1
InChIKey: DBBAXIWIWMJKOX-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 261.3, ALogP 2.59, HBA 4, HBD 4, PSA 72.72, QED 0.38
Compound (SMILES): CC(C)[C@H]1C2=C(Oc3cc4c(c(O)c31)[C@@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-RTBURBONSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cncn4CCCCCCCCc4ccccc4)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: QRSBYTHQEQXTJY-WTUNZCRBSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1913.25
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=CCCC2)n1
InChIKey: PODLLJSGIUWPAB-SECBINFHSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 315.34, ALogP 3.62, HBA 5, HBD 2, PSA 62.73, QED 0.87
Compound (SMILES): COCCn1cc(-c2cc(-c3cnn(CC(N)=O)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)cn1
InChIKey: KIJREEXIGFXERD-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 573.7, ALogP 3.29, HBA 9, HBD 2, PSA 129.53, QED 0.24
Compound (SMILES): NC(CCS(=O)(=O)O)P(=O)(O)CCc1ccccc1
InChIKey: WLJPOPHEYGAFDH-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 307.31, ALogP 1.06, HBA 4, HBD 3, PSA 117.69, QED 0.51
Compound (SMILES): C=CC[N+]12CC[C@]34C(=C(C(=O)OC)[C@@H](C[C@@H]31)/C(=C\C)C2)Nc1ccc(Br)cc14.[Br-]
InChIKey: JBZGEHYGVVYZHA-OTBQSESESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.38, ALogP 4.29, HBA 3, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): Cc1cc(OCc2ccccc2)ccc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIKey: JFOORRYPGXPHNB-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel expressed in CHO cells by thallium flux assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 466.97, ALogP 6.83, HBA 4, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cc[nH]n2)cc1)c1ccc(F)cc1Cl
InChIKey: YOXDZYVCSSTDBL-NLODCUAQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.95, ALogP 7.34, HBA 2, HBD 2, PSA 65.98, QED 0.22
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: ZWLRNCAGTSJCIV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.99, ALogP 3.76, HBA 7, HBD 4, PSA 114.52, QED 0.41
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1ccc(-c2ccnc(C(=O)NC3CC3)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YCBYBKQBCKWQDB-VWLOTQADSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 603.04, ALogP 5.87, HBA 5, HBD 3, PSA 109.42, QED 0.28
Compound (SMILES): O=C1COc2cc(OCc3ccc(F)nc3)ccc21
InChIKey: RWFGZIDOVUORCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using tyramine hydrochloride as substrate preincubated with compound for 90 mins followed by substrate addition and measured after 90 mins by absorbance based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 259.24, ALogP 2.37, HBA 4, HBD 0, PSA 48.42, QED 0.79
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=CCCC(O)C2)n1
InChIKey: JEIKSXLTZYHUSV-BFHBGLAWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 1775 nM (pChEMBL 5.75)
Descriptors: MW 345.37, ALogP 2.98, HBA 6, HBD 3, PSA 82.96, QED 0.76
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(N)c3Cl)nc2)CC1
InChIKey: JDVNIJSBDLSNDR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 349.89, ALogP 3.18, HBA 6, HBD 2, PSA 81.06, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3F)CC2)c(C)n1
InChIKey: QMONJNWCNJLKFI-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 451.51, ALogP 2.07, HBA 7, HBD 2, PSA 95.39, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4cnn5c4c(c3F)NC(=O)C53CC3)CC2)c(C)n1
InChIKey: VWUVWQAETFBDMC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 463.52, ALogP 2, HBA 7, HBD 2, PSA 95.39, QED 0.61
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: ZWNDXICQQVNEMI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 591.73, ALogP 5.14, HBA 8, HBD 4, PSA 153.44, QED 0.11
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)Nc4ccccc4Cl)c3Cl)cn2)CC1
InChIKey: WRNQDPDFXBLQNM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 503.46, ALogP 5.9, HBA 6, HBD 3, PSA 96.17, QED 0.4
Compound (SMILES): Cc1ccc(NC(N)=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: CJGCUCGCFMTOGI-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 347.42, ALogP 4.13, HBA 2, HBD 3, PSA 84.22, QED 0.66
Compound (SMILES): O=C(NCc1ccco1)c1cc2c3ccccc3n(Cc3ccc(Cl)cc3)c2cn1
InChIKey: XZQGBDGWIHDVSB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.88, ALogP 5.41, HBA 4, HBD 1, PSA 60.06, QED 0.42
Compound (SMILES): Cn1cnc(CN2C(=O)NC(Nc3cc4cn(C)nc4cc3Cl)N(Cc3cc(F)c(F)cc3F)C2=O)n1
InChIKey: WTMJWWYFNRVKGO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 533.9, ALogP 3.32, HBA 8, HBD 2, PSA 113.21, QED 0.37
Compound (SMILES): OC1(c2ccccc2)CCOC2(CCN(Cc3ccccc3)CC2)C1
InChIKey: LCIQIXJTPHDKHY-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 guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 337.46, ALogP 3.72, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Cn1cc(-c2cc3c(N4CC5CCC(C4)N5C4CC(F)(F)C4)ccnn3c2)cn1
InChIKey: YMYIKBQRWOEPLU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 kinase domain (unknown origin) using LPLDKDYYVVR peptide as substrate assessed as substrate phosphorylation incubated for 100 mins in presence of ATP by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 398.46, ALogP 3.19, HBA 6, HBD 0, PSA 41.6, QED 0.68
Compound (SMILES): COCCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCOCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: TYYOTSJVTZGSBF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 485.57, ALogP 1.85, HBA 9, HBD 2, PSA 131.6, QED 0.47
Compound (SMILES): COC[C@H](NC(=O)c1cn(C2(C)COC2)cn1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: HOQJLCVQELPFGT-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 555.66, ALogP 2.14, HBA 11, HBD 2, PSA 132.73, QED 0.41
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: KPWMXPWIZPTRCU-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 560.73, ALogP 5.41, HBA 8, HBD 1, PSA 65.99, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(CC)nc3-c3cccc(NC(=O)c4cccc(O)c4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIKey: ZVDWNYQEXNBQDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Irreversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 719.8, ALogP 7.69, HBA 8, HBD 5, PSA 161.57, QED 0.08
Compound (SMILES): C[C@@H]1C[C@H](N2CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)C[C@H](C)N1Cc1ccccc1.Cl
InChIKey: JWAWOKSEZFQXNN-CYSNXHMASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 669.27, ALogP 6.48, HBA 8, HBD 2, PSA 113.75, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc4c(c3)OCO4)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: UFZILFVJTHXTGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 630.1 nM (pChEMBL 6.199999809265137)
Descriptors: MW 528.57, ALogP 1.79, HBA 8, HBD 3, PSA 171.12, QED 0.43
Compound (SMILES): CCOC(=O)CNc1ccnc(Nc2ccc(OC)cc2)n1
InChIKey: PMKHGVGDBWKQTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 302.33, ALogP 2.2, HBA 7, HBD 2, PSA 85.37, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(Br)cnc32)c(F)c1
InChIKey: FEANSXGLARVALX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 8.11 nM (pChEMBL 8.09000015258789)
Descriptors: MW 380.22, ALogP 3.06, HBA 4, HBD 2, PSA 65.46, QED 0.63
Compound (SMILES): COCCOc1cccc(C(CC(=O)O)CN2CC(OCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: VZJRZLLZONWPSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 455.56, ALogP 2.92, HBA 7, HBD 2, PSA 93.15, QED 0.47
Compound (SMILES): Fc1ccc(CCN(CCc2ccc3nc[nH]c3c2)CC2CCC2)nc1
InChIKey: WHXAPAHERKDUMV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.46, ALogP 3.98, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CN2CCCC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: BLRXIMOQRQCCQJ-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.54, ALogP 4.67, HBA 3, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): COC(=O)c1ccc(-n2cc(C(Cc3ccccc3)n3cc(OC)c(-c4cc(Cl)ccc4-n4cc(C(F)(F)F)nn4)cc3=O)nn2)cc1
InChIKey: OJNAOPUDTGPUIE-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 676.06, ALogP 5.98, HBA 11, HBD 0, PSA 118.95, QED 0.17
Compound (SMILES): CN(C)C1CN(c2ncnc3c2ccn3[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)C1
InChIKey: CNJXJLUHVBWMRH-YABBVRICSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 566.5, ALogP 2.99, HBA 9, HBD 3, PSA 116.56, QED 0.33
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2ccc(Nc3nccc(-c4c(C5CC5)nn(C)c4C)n3)cc2N1C(C)C
InChIKey: LPPZJKITYIQUKN-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 459.6, ALogP 4.78, HBA 7, HBD 1, PSA 79.18, QED 0.57
Compound (SMILES): Cn1nc(C(F)(F)F)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: KYGNGFDMOUNOBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 383.76, ALogP 4.28, HBA 4, HBD 1, PSA 60.06, QED 0.73