lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2cccc2)nn1
InChIKey: ZTHQWCJKZOGZHX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 33640 nM (pChEMBL 4.46999979019165)
Descriptors: MW 344.28, ALogP 2.5, HBA 5, HBD 2, PSA 97.11, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4ncccc4[nH]3)[nH]n2)cc1Cl
InChIKey: AHQPHDACUQGZQP-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 368.78, ALogP 3.26, HBA 5, HBD 3, PSA 108.58, QED 0.51
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)CC1CCOC1)C2
InChIKey: GEKBWQLOEJSOMU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 565.13, ALogP 3.98, HBA 6, HBD 1, PSA 94.17, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(N2C3CCC2COC3)nc1Nc1ccc2[nH]nnc2c1
InChIKey: WQQDFWSJBHKHII-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 444.52, ALogP 1.68, HBA 8, HBD 3, PSA 128.37, QED 0.52
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(OC)cc2)CC1(F)F
InChIKey: TZNBZMLJHYDPET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 429.47, ALogP 3.25, HBA 5, HBD 3, PSA 82.28, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIKey: DDUCWHJWJPJLAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 837.89, ALogP 5.48, HBA 13, HBD 4, PSA 209.43, QED 0.07
Compound (SMILES): CC(C)(CO)C(=O)n1nc(C2CCNCC2)cc1NCc1ccc(Cl)s1
InChIKey: PQUFJZSOKGCGIK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.94, ALogP 3.34, HBA 7, HBD 3, PSA 79.18, QED 0.7
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2cccc3ccccc23)c2ccccc12
InChIKey: AMECTWTXWAJAOH-QGOAFFKASA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.45, ALogP 4.51, HBA 5, HBD 1, PSA 84.12, QED 0.3
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C(=O)c1cc[n+](Cc3ccccc3Cl)cc1)CC2.[Br-]
InChIKey: NFRXZIOVKXQHSF-UFTMZEDQSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 512.03, ALogP 5.66, HBA 3, HBD 0, PSA 42.65, QED 0.32
Compound (SMILES): Nc1cccc(SCC2CCC(=O)NC2=O)c1
InChIKey: YGPLIXYOXPSSRZ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 250.32, ALogP 1.41, HBA 4, HBD 2, PSA 72.19, QED 0.48
Compound (SMILES): CCNC(=O)c1ccc2c(C3CCN(CC4(O)C5CC6CC(C5)CC4C6)CC3)c(C)nn2c1
InChIKey: QSSAFMJRJQJFKL-YNMSWQDYSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia coli assessed as inhibition constant using biotin tagged lysine 27-crotonylated histone H3 peptide as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FRET analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.63, ALogP 3.76, HBA 5, HBD 2, PSA 69.87, QED 0.73
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(Cc2ccc(C(F)(F)F)cc2F)nn1
InChIKey: SISYZSSXJZVSNK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using MCAAVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 447.35, ALogP 2.31, HBA 6, HBD 1, PSA 111.18, QED 0.48
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccccc1-c1c(F)cccc12
InChIKey: YDJJQDWERNWGPC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 268.25, ALogP 1.89, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): Nc1ccc(-c2cnc([C@H](CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])[nH]2)c(Cl)n1
InChIKey: JLRBAVZPDZQFGE-LJQANCHMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 534.41, ALogP 4.57, HBA 8, HBD 2, PSA 138.13, QED 0.18
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccsc3)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: HTSNJIBRBCIQKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3291 nM (pChEMBL 5.480000019073486)
Descriptors: MW 475.61, ALogP 4.94, HBA 7, HBD 1, PSA 67.6, QED 0.27
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O
InChIKey: KKQCPHPNRCSZHS-DXTHKOOBSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to his sumo tagged N-terminal WDR5 (23 to 483 residues) (unknown origin) incubated for 3 hrs by HTRF binding assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1174.33
Compound (SMILES): O=C(Nc1cccnc1)c1ccncn1
InChIKey: XXRVKFISKZLEQI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 200.2, ALogP 1.12, HBA 4, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): CCCN(CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1
InChIKey: XIDCICLXZSWQGO-WUFINQPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 475.08, ALogP 6.37, HBA 2, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(SSc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: VTVGHZFNMJEVKO-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 781.88, ALogP 12.31, HBA 4, HBD 0, PSA 14.24, QED 0.1
Compound (SMILES): Nc1ccn(-c2ccc(CN3CCCCC(Nc4ccc5[nH]ncc5c4)C3)cc2)c(=O)n1
InChIKey: WPXCKOSCYHZDMI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.53, ALogP 3.16, HBA 7, HBD 3, PSA 104.86, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(F)cc3F)c2)cc1
InChIKey: UDLGKRMMTCVPSV-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.42, ALogP 4.97, HBA 2, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): CC(F)(F)C(=O)N1CCC2(CC1)CN(C1=C(Cl)C(=O)c3ncccc3C1=O)C2
InChIKey: BYNCITOIAHZHDY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.82, ALogP 2.49, HBA 5, HBD 0, PSA 70.58, QED 0.75
Compound (SMILES): CC(C)(C)CNCC(O)CNC(=O)CC1c2ccccc2-c2ccccc21
InChIKey: MLZYKJIUMVXNHM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 366.5, ALogP 3.3, HBA 3, HBD 3, PSA 61.36, QED 0.7
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: LZMGFBSYUJBWOZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 526.1, ALogP 4.96, HBA 6, HBD 2, PSA 65.04, QED 0.33
Compound (SMILES): COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2nc(C(C)(C)O)c[se]2)CCC3)ccn1
InChIKey: UWXJZCSFVLSSMI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity at NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 1 hrs followed by ATP addition measured after 18 hrs
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 535.48
Compound (SMILES): Fc1ccc(Oc2cccc(NCc3ccc(OCCCn4ccnc4)cc3)c2)cc1
InChIKey: IIMFUGBJHFVAOE-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 417.48, ALogP 5.9, HBA 5, HBD 1, PSA 48.31, QED 0.33
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(-c2ccccc2)ncn1
InChIKey: MQRUUTFHVZHQJF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 440.51, ALogP 3.27, HBA 7, HBD 4, PSA 110.86, QED 0.36
Compound (SMILES): CN(CCC1CC1)Cc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: UOJGAOAMUZJJBH-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 430.51, ALogP 2.5, HBA 7, HBD 1, PSA 84.01, QED 0.46
Compound (SMILES): COc1cc(CCc2cc(O)c3c(c2)OC(C)(C)CC3)cc2c1O[C@]1(C)CC[C@@H](OC=O)C(C)(C)[C@H]1C2
InChIKey: IQJLHDQHDSJGOX-MMXANPLTSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 3701 nM (pChEMBL 5.429999828338623)
Descriptors: MW 508.66, ALogP 5.96, HBA 6, HBD 1, PSA 74.22, QED 0.49
Compound (SMILES): O=C(NCc1cn2cc(CNCC3(F)CCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: UAKKIUFJZDVLBR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 434.48, ALogP 2.25, HBA 7, HBD 2, PSA 92.8, QED 0.47
Compound (SMILES): CN(c1ccc(F)cc1)[C@@H]1CCCC[C@]1(O)C(F)(F)F
InChIKey: OAFMAMFQRUUJFC-CHWSQXEVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 291.29, ALogP 3.5, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: DXDMAPPHDRVTQZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 407.56, ALogP 4.47, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3OC)n2)s1
InChIKey: VXJZBNQNFHAPSW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 570.67, ALogP 4.76, HBA 10, HBD 2, PSA 118.57, QED 0.29
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
InChIKey: AMPHELGGVNMYEX-RCZVLFRGSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 614.71, ALogP 4.53, HBA 7, HBD 1, PSA 90.9, QED 0.47
Compound (SMILES): CNC(C)C(=O)c1ccc2ccoc2c1
InChIKey: SZYQYVVTRVJIPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5HT1B receptor in forskolin induced CHO-K1 cells incubated for 60 mins by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 203.24, ALogP 2.22, HBA 3, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CC(C)c1ccc2c(c1Nc1nc(C(=O)NS(=O)(=O)N(C)C)co1)CCC2
InChIKey: CPGIOWLDUKZBTQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 392.48, ALogP 2.57, HBA 6, HBD 2, PSA 104.54, QED 0.78
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)F)cc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: OUOOACMQIRIKHQ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.47, ALogP 3.99, HBA 8, HBD 3, PSA 102.91, QED 0.38
Compound (SMILES): O=C(c1cc(Cl)c(O)c(Cl)c1)n1ncc2ccccc21
InChIKey: QBPSRXLNHBRBMD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.14, ALogP 3.74, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)nc1
InChIKey: YSCAFGPFKLJWHV-GFCCVEGCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 903.3 nM (pChEMBL 6.039999961853027)
Descriptors: MW 497.42, ALogP 3.17, HBA 5, HBD 3, PSA 117.42, QED 0.56
Compound (SMILES): C=CCCOc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)CC=C)nn3)s2)c1
InChIKey: AEJMPJDDGMLHGQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 506.63, ALogP 4.54, HBA 8, HBD 2, PSA 118.99, QED 0.23
Compound (SMILES): OC[C@H]1O[C@@H](Sc2cccc(Cl)c2Cc2ccc(O[C@H]3CCOC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ICQGKGAHOVJTJJ-BPIZAFOJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.98, ALogP 1.99, HBA 8, HBD 4, PSA 108.61, QED 0.47
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: UTYIBRLTBCAPEN-JVVMDBNWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 822.71, ALogP 0.9, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): CCOC(=O)c1nc(NCc2cccc(Br)c2)c2c(C)noc2n1
InChIKey: GZWABDIBIZQMBE-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.23, ALogP 3.48, HBA 7, HBD 1, PSA 90.14, QED 0.67
Compound (SMILES): N#Cc1ccc(N(CCc2ccc(OS(N)(=O)=O)c(Br)c2)n2cnnc2)cc1
InChIKey: QBYHKFHXUFALBW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1.099 nM (pChEMBL 8.960000038146973)
Descriptors: MW 463.32, ALogP 2.01, HBA 8, HBD 1, PSA 127.13, QED 0.57
Compound (SMILES): Nc1c(C(=O)c2ccc(O)cc2O)oc2c(O)cccc12
InChIKey: LOBKHXRTDQKIPV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.25, ALogP 2.36, HBA 6, HBD 4, PSA 116.92, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(C(=O)N[C@H](C(=O)c3ccc(C#N)cc3)C(C)(C)C)CC2)n1
InChIKey: LSUGPAVXOXLORK-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human wildtype TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 24 hrs by FLIPR tetra analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.53, ALogP 3.39, HBA 5, HBD 1, PSA 89.33, QED 0.77
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(Br)cc1)CS(=O)(=O)C2)c1cccc2ccccc12
InChIKey: RXLCFPHVLKUVOB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.36, ALogP 4.47, HBA 5, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): C[n+]1cn(C/C=C\CP(=O)(O)O)c2nc(N)[nH]c(=O)c21
InChIKey: KVAZAUATOPVVRV-IHWYPQMZSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of EDA-m7GTP-5-FAM binding to 10-His tagged human eIF4E expressed in Escherichia coli BL21 (DE3) cells incubated for 40 mins under shaking condition by competition fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.24, ALogP -1.13, HBA 5, HBD 4, PSA 138.11, QED 0.32
Compound (SMILES): CC(c1nn(-c2cccc(S(C)(=O)=O)c2)c2cc(Cl)ccc12)n1nc(-c2cnn(C)c2)c2c(N)ncnc21
InChIKey: VFFYCRUNCUAKBR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 548.03, ALogP 3.81, HBA 11, HBD 1, PSA 139.4, QED 0.34
Compound (SMILES): CCOc1cc2ncnc(-c3ccc(C(=O)O)c(C(C)C)c3)c2cc1F
InChIKey: XJIRZGFXJJLMOT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CaMKK2 (161 to 449 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) star cells incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 354.38, ALogP 4.66, HBA 4, HBD 1, PSA 72.31, QED 0.72
Compound (SMILES): NC(=O)c1nc(-c2cccc(C(=O)O)c2)nc2c1[nH]c(=O)n2-c1ccc([N+](=O)[O-])cc1
InChIKey: SEVOVJZDCNQHFJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.34, ALogP 1.48, HBA 8, HBD 3, PSA 187.1, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: IDYHOZNQVFMTNM-DIZIUSRTSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2132.54
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3cccc(OC(F)(F)F)c3)ccc2=O)cc1
InChIKey: BKJNSUGFKQBLHA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 723.8 nM (pChEMBL 6.139999866485596)
Descriptors: MW 480.45, ALogP 4.69, HBA 6, HBD 2, PSA 99.24, QED 0.39
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1cccc(Cl)c1C
InChIKey: BAVBVYZHFALFJB-QGZVFWFLSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.03, ALogP 4.22, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C(=O)OCc1ccccc1)CCC(N)=O
InChIKey: MPTSPHGWUSPONR-ZTFIZQGXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant hexa-His tagged SARS-COV2 main protease expressed in Escherichia coli using Dabcyl-KTSAVLQISGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 509.6, ALogP 3.38, HBA 6, HBD 3, PSA 136.82, QED 0.26
Compound (SMILES): O=C(Nc1cc(Cl)c(C(F)(F)F)cn1)N1[C@H]2CC[C@@H]1c1c[nH]c(=O)cc1C2
InChIKey: ANXPGZHXHXKOQF-TVQRCGJNSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 398.77, ALogP 3.74, HBA 3, HBD 2, PSA 78.09, QED 0.77
Compound (SMILES): CN1CCN(c2cc(-c3ccc(=O)n(C)c3)cc(CC3CCCCC3)n2)CC1
InChIKey: YCUMWMXTSWGYRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 380.54, ALogP 3.32, HBA 5, HBD 0, PSA 41.37, QED 0.82
Compound (SMILES): CCC([Se]Cc1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZDBURNHVADOXDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3065 nM (pChEMBL 5.510000228881836)
Descriptors: MW 405.41
Compound (SMILES): COc1cc(CNC2CCOCC2)ccc1Cn1ncc2nc(N)nc(N[C@H](CCO)C3CC3)c21
InChIKey: VJZADBZRAGCJAN-HXUWFJFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 481.6, ALogP 2.31, HBA 10, HBD 4, PSA 132.37, QED 0.33
Compound (SMILES): O=c1[nH]cnc2ccc(C3=Cc4ccccc4C3)cc12
InChIKey: GQPXLNBUZUKMDF-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 260.3, ALogP 3.02, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)CC3=O)Nc3cc([N+](=O)[O-])ccc3N2C(=O)CCl)cc1
InChIKey: GSPQYTDFVISYPY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 439.9, ALogP 4.89, HBA 5, HBD 1, PSA 92.55, QED 0.42
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(Cl)c2)cc1)c1cccc(NS(=O)(=O)C2CC2)n1
InChIKey: BKKQHGQSTDMLJG-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.98, ALogP 4.62, HBA 5, HBD 2, PSA 101.05, QED 0.52
Compound (SMILES): CSCC[C@@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: AAAOOFGUNGMUQS-ZFWNXTRLSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 9614 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1517.89
Compound (SMILES): O=C1CCC(NC(=O)Cc2cccc(S(=O)(=O)F)c2)C(=O)N1
InChIKey: LWEWTHYJTCCIIF-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of N-terminal fused Nano Luc CRBN in HEK293T cells by NanoBRET CRBN engagement assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.32, ALogP -0.19, HBA 5, HBD 2, PSA 109.41, QED 0.59
Compound (SMILES): COc1ccc(/N=C(\N)N2CCN(c3cnc(-c4cccc(Cl)c4Cl)c(N)n3)CC2)cc1
InChIKey: NJRSHKPASBWFJM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 472.38, ALogP 3.81, HBA 6, HBD 2, PSA 105.89, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21
InChIKey: ADOHASQZJSJZBT-SANMLTNESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 526.59, ALogP 5.96, HBA 6, HBD 2, PSA 106.86, QED 0.32
Compound (SMILES): O=c1cc(OCCCN2CCC(CNCc3ccccc3F)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: DJAQQMPPYQVKDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 10682 nM (pChEMBL 4.96999979019165)
Descriptors: MW 501.6, ALogP 5.26, HBA 6, HBD 1, PSA 67.6, QED 0.24
Compound (SMILES): Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CN(CC3CC4(COC4)C3)C2)C1
InChIKey: ROQSSTCFMRYHQZ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in HEK293T cells using zymosterol-d5 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by LC-MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 420.46, ALogP 1.17, HBA 6, HBD 0, PSA 67.67, QED 0.73
Compound (SMILES): CC[S@@](=N)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)cc3)c2n1
InChIKey: UTHROXJUYVNHHL-XMMPIXPASA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 366.83, ALogP 1.83, HBA 7, HBD 3, PSA 130.51, QED 0.61
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3cncc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: GFZCDFQRYNLYMU-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 482.57, ALogP 3.15, HBA 8, HBD 2, PSA 136.06, QED 0.47
Compound (SMILES): CN1CCN(c2cc(-c3ccccn3)cc(CC3CCCCC3)n2)CC1
InChIKey: HXRUUANPFIGLOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 350.51, ALogP 4.02, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)N4CCC(C(=O)NCCO)CC4)cc1F)(C3)C2
InChIKey: AIRAZTUEKRBLOY-JRBPCRLRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 514.64, ALogP 3.66, HBA 4, HBD 4, PSA 110.77, QED 0.46
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(C#N)nc4)cc3c21
InChIKey: FVAZSJLADJQDRK-OAHLLOKOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 376.42, ALogP 4.52, HBA 6, HBD 0, PSA 80.28, QED 0.46
Compound (SMILES): O=C(O)c1ccc(Cn2c(-c3ccccc3)n[nH]c2=S)cc1
InChIKey: RJDILCWGNNBNRJ-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 311.37, ALogP 3.35, HBA 4, HBD 2, PSA 70.91, QED 0.72
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2c3ccccc3nn2Cc2cccc(F)c2)c1
InChIKey: AJUFXAZHOSZOAQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.39, ALogP 4.17, HBA 4, HBD 2, PSA 84.22, QED 0.54
Compound (SMILES): CCOCC1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C\1
InChIKey: IVRVGVQSPVDTML-DUHBHEDDSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human Keap1 assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 608.64, ALogP 1.33, HBA 13, HBD 1, PSA 173.49, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc([Se][C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VNWKPHNIXMNPGQ-IIRVCBMXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 398.3
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1F
InChIKey: RPWDTXPUVLCSDW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.36, ALogP 3.78, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): N=C(N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1)C(=O)CCl
InChIKey: DMPXIFGNDCFZRQ-XHSDSOJGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 60 mins by fluorometric assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 436.94, ALogP -0.37, HBA 5, HBD 6, PSA 149.2, QED 0.16
Compound (SMILES): COc1ccc(Nc2nc(=O)c3[nH]cnc3n2Cc2ccc(F)c(F)c2)c(C)c1
InChIKey: NQEZPOJLDSINID-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 397.39, ALogP 3.51, HBA 6, HBD 2, PSA 84.83, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ORIAQJBEIAJSHN-HCFKQQSISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 727.82, ALogP 2.01, HBA 7, HBD 8, PSA 223.93, QED 0.17
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(C(=O)NC(C)C)cc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: VAFVDIZYCUHAJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 524.41, ALogP 6.53, HBA 7, HBD 2, PSA 98.26, QED 0.27
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1
InChIKey: NJYAARJGYCDQNP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual KI-hSTING-R232 cells assessed as cGAMP-induced IRF luciferase expression incubated for 2 hrs by QUANTI-Luc reagent based luciferase reporter assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 293.37, ALogP 4.94, HBA 1, HBD 3, PSA 56.92, QED 0.63
Compound (SMILES): OC1CCCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
InChIKey: DNGCXDZRLTYMQV-UHFFFAOYSA-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 incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 498.43, ALogP 5.36, HBA 7, HBD 3, PSA 86.2, QED 0.41
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(Nc2cn[nH]c2)nn1
InChIKey: QTKZXBOZTIAHIE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 22320 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.28, ALogP 2.17, HBA 6, HBD 4, PSA 132.89, QED 0.55
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(N[C@H]3COC[C@H]3N)nc21
InChIKey: ZPQJLFHWEYEDAH-OLZOCXBDSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 393.37, ALogP 2.26, HBA 8, HBD 3, PSA 102.91, QED 0.62
Compound (SMILES): COc1ccc(C2(C3=Cc4ccccc4C4=NCCN34)CC2)cc1
InChIKey: RGDGHDJNAVACED-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q66K64
Assay: Binding affinity to Avi-tagged DCAF1 (1073 to 1399 residues) (unknown origin) expressed in baculovirus infected in Sf9 insect cells by SPR analysis
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.4, ALogP 3.84, HBA 3, HBD 0, PSA 24.83, QED 0.86
Compound (SMILES): Fc1cccc(CSc2nc(N3CCNCC3)c3nn[nH]c3n2)c1F
InChIKey: XBQLYEKBLVQRPW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.4, ALogP 1.73, HBA 7, HBD 2, PSA 82.62, QED 0.54
Compound (SMILES): Cc1ncccc1-c1cc2c(Nc3ccc(C4CC4)cc3)ncnc2s1
InChIKey: QSIMRMAYTXRKSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.47, ALogP 5.68, HBA 5, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc(=O)n(Cc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIKey: YNIILDXWEAAYTM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.48, ALogP 3.8, HBA 6, HBD 2, PSA 99.24, QED 0.46
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnco2)cc1=O
InChIKey: NAFNAAZYCZFUNR-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 548, ALogP 4.94, HBA 9, HBD 1, PSA 113.41, QED 0.28
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(OCCN3CCCC3)c2)oc2cc(O)cc(O)c12
InChIKey: XHMRNZRWIBWANJ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 56810 nM (pChEMBL 4.25)
Descriptors: MW 399.4, ALogP 2.76, HBA 8, HBD 4, PSA 123.6, QED 0.52
Compound (SMILES): CCN(C[C@]1(C)CN(C(=O)c2nn(C)c3c2CCc2ccccc2-3)CCC1=O)C(=O)c1nn(C)c2c1CCc1ccccc1-2
InChIKey: CLXRADSDVGMMCK-PGUFJCEWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant N-terminal GST-tagged SARS-Cov-2 Main protease
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 590.73, ALogP 4.27, HBA 7, HBD 0, PSA 93.33, QED 0.35
Compound (SMILES): NCCNC(=O)c1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: CEYZIPSCFLJRCX-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.36, ALogP 3.02, HBA 6, HBD 2, PSA 103.27, QED 0.63
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(N5CCCCC5)cc4)c3c2)cc1
InChIKey: FNRABTGNBCAJRQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.63, ALogP 5.37, HBA 5, HBD 2, PSA 65.43, QED 0.37