lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1cc(=O)[nH]c2ccc(Cl)cc12)C(=O)[C@H](Cc1ccc(NC(=O)C2CC2(C)C)cc1)NC(=O)c1ccc(C(=O)O)s1
InChIKey: BFRHPWPFSOKGKT-GITCGBDTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 635.14, ALogP 4.93, HBA 6, HBD 4, PSA 148.67, QED 0.19
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCN(c2ccc(-c3ccccc3Cl)cc2)C1=O
InChIKey: HSHNBVWAXUKSER-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487.91, ALogP 6.34, HBA 2, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)CF)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: HCZGAPKPALGTAM-AZWBBEIMSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal hexa-histidine tagged human recombinant PRMT1 extracted from Escherichia coli BL21 (DE3) incubated for 1 hrs by scintillation proximity assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 2207.56
Compound (SMILES): C=CCSc1nc2ccccc2n1C(=O)c1ccc(C)cc1
InChIKey: AUGWXDZWHYFCTJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 308.41, ALogP 4.31, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): CC(C)N(C)CCc1cccc2cccc(O)c12
InChIKey: FRMLYYUFOZRQBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx incubated for 50 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 243.35, ALogP 3.43, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Brc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: CHVVUAOZHFXKDP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.36, ALogP 5, HBA 5, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): Cc1c(-c2ccccc2F)ccc2nc(-c3cccc(CNCCO)c3)oc12
InChIKey: VRZKTNNTLGDUTH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.43, ALogP 4.69, HBA 4, HBD 2, PSA 58.29, QED 0.48
Compound (SMILES): Cc1c(OCCCN2CC[C@@H](N)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: IXMVTEMAKKTFEA-RUZDIDTESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 500.64, ALogP 4.35, HBA 7, HBD 3, PSA 96.78, QED 0.26
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C#N)c3)s2)cc1Cl
InChIKey: XYMVIOWQRUWRTR-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.89, ALogP 5.13, HBA 6, HBD 1, PSA 70.83, QED 0.64
Compound (SMILES): COc1c(C)cc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1C
InChIKey: ISCHZWHWIFFZLF-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 393.43, ALogP 5.46, HBA 5, HBD 1, PSA 47.04, QED 0.63
Compound (SMILES): CCC(C)(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
InChIKey: XGKIRSQMAWQLFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARgamma LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 320.39, ALogP 5.14, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
InChIKey: KMCFZYFLOLCIFG-VVPXDRCFSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1032.28
Compound (SMILES): C=CC(=O)N(Cc1ccc(Cl)cc1)c1ccc(O[C@@H]2CC[C@@H](NC)C2)cc1
InChIKey: OPBPBSIMULDSLA-WIYYLYMNSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.91, ALogP 4.58, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@@H]1CO
InChIKey: OFLSNCZGSYCOOF-JOCHJYFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 464.56, ALogP 3.72, HBA 6, HBD 1, PSA 71.47, QED 0.58
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5nccs5)c4=O)CC[C@@H]32)C1
InChIKey: KOMQWBDSZPBRTP-ZKLYXDDBSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 484.67, ALogP 4.08, HBA 8, HBD 1, PSA 90.01, QED 0.71
Compound (SMILES): CNC(=O)Nc1ncc(-c2nc(-c3ccc(CN4CCN(S(C)(=O)=O)CC4)s3)nc(N3CCOCC3)n2)cn1
InChIKey: LYJJTMKJMIRDGG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin)
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 574.69, ALogP 0.72, HBA 12, HBD 2, PSA 158.67, QED 0.41
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cccc(F)n5)c4=O)CC[C@@H]32)C1
InChIKey: HCJBEZIGIIZOPX-GGBAUQRKSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.64
Compound (SMILES): O=S(=O)(NCCNc1nc(-c2ccc(F)cc2)nc2cc(Cl)ccc12)c1ccc(F)cc1
InChIKey: OUGSZHIYGQMSTI-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Binding affinity to avi-tagged HO-1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.92, ALogP 4.62, HBA 5, HBD 2, PSA 83.98, QED 0.38
Compound (SMILES): Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)ccc1F
InChIKey: JWXLDVWYUHAIMV-ABBKLYJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: cAMP Assay: hGLP1R-HEK293 was seeded in 96 well plates at 2.0×104 cells per well and cultured over night. The medium for culturing the cells was changed to 50 μL of Medium A (DMEM, 20 mM HEPES, 0.05% BSA, 0.5 mM 3-isobutyl-1-methylxanthine) the next day, and the cells were incubated at 37° C. for 30 min. Then, 50 μL of Medium B (DMEM, 20 mM HEPES, 0.05% BSA, 0.5 mM 3-isobutyl-1-methylxanthine) containing GLP-1 or the compound was added, and the cells were incubated at 37° C. for an additional 30 min. Then, 100 μL of Assay lysis buffer (Applied Bioscience) was added, and the cells were incubated at 37° C. for 30 min. The cAMP concentration was quantified using cAMP HiRange kit (Cisbio Bioassays).<Calculation of EC50>By setting the cAMP concentration when the human GLP-1 (7-37) was put into action at a concentration of 1 nM to 100%, the cAMP concentration of each well was converted to a reaction rate (%). By using a 4 parameter logistic regression analysis by XLfit (ver 5.4.0.8), dose-response curves of the each Example Compound were created, and the half maximal (50%) effective concentrations (EC50) were calculated.
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 868.95, ALogP 7.13, HBA 13, HBD 1, PSA 155.93, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3[nH]nc(-c4ccc(F)c(N)c4)c3C2)cc1Cl
InChIKey: IPPIMJJPEOOJLN-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Binding affinity to avi-tagged HO-1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 436.9, ALogP 3.21, HBA 5, HBD 2, PSA 101.31, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)n2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: SQKSGVYQLGJPER-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 304.27, ALogP 4.05, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Cc1ccc(CCc2nnc(-c3nccn3C)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: QELSWRRCAXJKAZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 431.49, ALogP 4.9, HBA 6, HBD 0, PSA 48.53, QED 0.44
Compound (SMILES): Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCOc4ccncc43)c12
InChIKey: IFUHGGWHUVTOFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by patch clamp method
Measurement: EC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 391.48, ALogP 3.81, HBA 6, HBD 0, PSA 73.14, QED 0.66
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@@H](C)c1ccc(Cl)cc1
InChIKey: UDCTXXDDIJLFNU-RRMPHLOHSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 384.91, ALogP 4.88, HBA 3, HBD 1, PSA 55.56, QED 0.72
Compound (SMILES): C=CC(=O)N(Cc1ccc(Cl)cc1)c1ccc(OC)cc1
InChIKey: RQRGEOLKBRTALB-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 301.77, ALogP 4.07, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JUOLMCXLVBKNEW-RLBQVKLDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of anti-CXCR4 binding preincubated with compound for 45 mins followed by anti-CXCR4 PE antibody addition and measured after 30 mins by fluorescence based competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1017.16
Compound (SMILES): CN(Cc1cc(=O)[nH]c2ccc(Cl)cc12)C(=O)[C@H](Cc1ccc(NC(=O)C2CCC2)cc1)NC(=O)c1ccc(C(=O)O)s1
InChIKey: YNJDYYVWIHSNGE-DEOSSOPVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 621.12, ALogP 4.68, HBA 6, HBD 4, PSA 148.67, QED 0.2
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1CN1CCOCC1
InChIKey: ICAUMIFXLZXAGZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 519.7 nM (pChEMBL 6.28000020980835)
Descriptors: MW 420.51, ALogP 3.71, HBA 5, HBD 0, PSA 51.24, QED 0.68
Compound (SMILES): CN(C)C[C@@H]1CN(CCc2cccc(C(F)(F)F)c2)CC[C@@]1(O)c1cccc(O)c1
InChIKey: NAQNNHXKZLRATI-IFMALSPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human kappa-opioid receptor extracted from CHO cell membrane assessed as inhibition constant incubated for 60 mins in presence of [3H]U69593 by radioligand binding assay
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 422.49, ALogP 3.72, HBA 4, HBD 2, PSA 46.94, QED 0.74
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](O)C=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QBKROBXFYAEXGG-URNMSOJJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin) using 5'-[FAM]AACGTCAGGGTCTTCC[BHQ1]-3' as substrate measured every 55 sec by fluorescence based analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.84, ALogP 8.72, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): Brc1ccc2nc3c(n2c1)C1(CCCC1)Nc1ccccc1-3
InChIKey: XFXHDEFNJUUHGF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 26990 nM (pChEMBL 4.570000171661377)
Descriptors: MW 354.25, ALogP 4.96, HBA 3, HBD 1, PSA 29.33, QED 0.62
Compound (SMILES): CC(C)Nc1ccc2c(Cl)nn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: FUAOCHWWNKCSNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Nano Luc-fused PIM3 (unknown origin) expressed in HEK293 cells using NanoGlo as substrate by NanoBRET In-cell target engagement assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.86, ALogP 4.65, HBA 6, HBD 2, PSA 92.93, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCc2cccc(Br)c2)[C@@H](O)[C@H]1O
InChIKey: JGFTVBMOETWOQF-NVQRDWNXSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human PRMT4 using histone H3 as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 495.4, ALogP 1.31, HBA 10, HBD 4, PSA 131.34, QED 0.34
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOc2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
InChIKey: DQDNKGFWJQBIFN-NBYDEXLBSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 989.26, ALogP 7.08, HBA 11, HBD 6, PSA 214.22, QED 0.05
Compound (SMILES): Cc1c(-c2cccc(F)c2)ccc2nc(-c3cccc(CNCCO)c3)oc12
InChIKey: PKJGSTAOYZWSPD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.43, ALogP 4.69, HBA 4, HBD 2, PSA 58.29, QED 0.48
Compound (SMILES): NCCCN(CCCNc1ccccn1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YWUJVBSQHYBLFQ-HAXDFEGKSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal His-tagged human PRMT1 (22 to 361 residues)
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 457.54, ALogP -0.42, HBA 12, HBD 5, PSA 173.49, QED 0.24
Compound (SMILES): COc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1Cl
InChIKey: JTVBBMDGKXMKMN-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.83, ALogP 5.5, HBA 5, HBD 1, PSA 47.04, QED 0.62
Compound (SMILES): CCN1CCC[C@@H](N2CCOc3cc(-c4c(C)cc(C#N)cc4O)nnc32)C1.O=CO
InChIKey: AOAQHROKWVFKRW-PKLMIRHRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 dependent pyroptosis in human THP-1 cells preincubated with compound for 3 hrs followed by nigericin addition and measured after 1 hrs by resazurin dye based assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 379.46, ALogP 2.71, HBA 7, HBD 1, PSA 85.51, QED 0.88
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCc4ccc(S(N)(=O)=O)cc4)ccc3c2)c1
InChIKey: NNQSAMMWWAWLKH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 492.56, ALogP 3.89, HBA 6, HBD 3, PSA 132.64, QED 0.36
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N(C)[C@H]5C[C@@H]5F)nc(OC[C@]56CCCN5CC(=C)C6)nc4c3F)c12
InChIKey: LQDGUIBULZBERG-PNRGXICFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound KRAS G12V mutant (unknown origin)
Measurement: IC50 = 0.589 nM (pChEMBL 9.229999542236328)
Descriptors: MW 571.6, ALogP 5.53, HBA 7, HBD 1, PSA 74.61, QED 0.24
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H]6O[C@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ZZRJDLMWZXOEAN-VWDPGSHPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin) using 5'-[FAM]AACGTCAGGGTCTTCC[BHQ1]-3' as substrate measured every 55 sec by fluorescence based analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 562.84, ALogP 7.93, HBA 4, HBD 1, PSA 59.06, QED 0.3
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)CC2CCC2)cc1
InChIKey: OBPIFZZWWPVGNI-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 458.65, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): C=Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cc(CN2C[C@@H](C)O[C@H](C)C2)n1
InChIKey: OBWCIORHCHPDPA-KZNAEPCWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) using ST3-Sox peptide as substrate measured for 120 mins in presence of ATP by Synergy H4 plate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 513.67, ALogP 5.31, HBA 7, HBD 2, PSA 79.38, QED 0.39
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CN2CC(C(=O)O)C2)c1
InChIKey: PSVSMUOVFWYVSW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 555.58, ALogP 5.9, HBA 6, HBD 1, PSA 95.68, QED 0.25
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CC)CCc2c(C)[nH]c3ccccc23)cc1
InChIKey: BWYRUFWWKHTZBX-CCEZHUSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 418.59, ALogP 4.58, HBA 3, HBD 3, PSA 60.16, QED 0.24
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: GZDNMISEVQBULP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 629.68, ALogP 7.7, HBA 8, HBD 1, PSA 100.37, QED 0.19
Compound (SMILES): C=C1[C@H]2CC[C@@H]3[C@H]4[C@H](C(C)C)CC[C@]4(COC(=O)c4ccccc4)CC[C@@]3(C)[C@]2(C)CC[C@@H]1C(C)(C)[C@@H]1C[C@H]1C#N
InChIKey: WCJVCKPRRKTHIE-MJIHWAKYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin) using 5'-[FAM]AACGTCAGGGTCTTCC[BHQ1]-3' as substrate measured every 55 sec by fluorescence based analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 555.85, ALogP 9.5, HBA 3, HBD 0, PSA 50.09, QED 0.26
Compound (SMILES): Cc1ccncc1Nc1ccc2c(c1)CC[C@@H]1C3=CC(=O)C[C@]3(C)CC[C@@]21Cc1ccccc1
InChIKey: RGKGPBLPNHAEBD-JMJMSVOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 1902 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.61, ALogP 6.88, HBA 3, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): Cc1nc([C@H]2CCCN2[C@@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: HNSRQPXATXLWIX-NHCUHLMSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.55, ALogP 3.15, HBA 6, HBD 0, PSA 48.39, QED 0.8
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
InChIKey: QESKJLNPFAAHST-MBHYMDOESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 988.23, ALogP 5.65, HBA 11, HBD 7, PSA 234.09, QED 0.06
Compound (SMILES): COc1cc(C(=O)n2c(SC)nc3ccccc32)ccc1C
InChIKey: YQMNIXIYTFNFAT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 312.39, ALogP 3.76, HBA 5, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): N=C(N)NCC/C=C1\NC(=O)N(/C=C/c2cccc3ccccc23)C1=O
InChIKey: VOBMRIULDUOKEW-ZWIRUKCSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 349.39, ALogP 2.12, HBA 3, HBD 4, PSA 111.31, QED 0.22
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCO
InChIKey: WKFNZAZXDQRSLN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 381.43, ALogP 3.25, HBA 5, HBD 1, PSA 68.23, QED 0.76
Compound (SMILES): OCC(O)CNCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C(F)F)cc1OCc1cccnc1
InChIKey: YVIVUXDBWJLXMR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 578.61, ALogP 5.06, HBA 8, HBD 3, PSA 102.3, QED 0.2
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@H](C)c1ccc(Cl)cc1
InChIKey: UDCTXXDDIJLFNU-FQELHTAISA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 384.91, ALogP 4.88, HBA 3, HBD 1, PSA 55.56, QED 0.72
Compound (SMILES): O=C(NCCc1ccccc1)c1cnn2c(=O)cc(-c3ccccc3)[nH]c12
InChIKey: KKAYRGJDALPLCF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin) using 3H-cGMP as substrate
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 358.4, ALogP 2.66, HBA 4, HBD 2, PSA 79.26, QED 0.58
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCC2=C4C[C@@H](O)C[C@]4(C)CC[C@]23C)c(C)n1
InChIKey: XNJLOTZTFPZEBB-NGXZDTIWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 1269 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.54, ALogP 5.29, HBA 4, HBD 2, PSA 58.04, QED 0.69
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(-c2cccc(O)c2)s1
InChIKey: JSNXJEGUHHEHBB-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 329.81, ALogP 5.03, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): O=C(NCC1CCOCC1)Nc1ccc2cc(-c3cccc(OC(F)(F)F)c3)cnc2c1
InChIKey: TUGZZFJNPCINSR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 445.44, ALogP 5.35, HBA 4, HBD 2, PSA 72.48, QED 0.56
Compound (SMILES): CCc1c(C#N)c(S[C@H](C(N)=O)c2ccccc2)nc(N2CCC(CNCc3ccc(/C=C/C(=O)NO)cc3)CC2)c1C#N
InChIKey: ODDZJSGIPIWFAU-AMYCCCOXSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of NLuc-fused DNMT1 expressed hypomorphic in human HCT-116 cells assessed as TSG repoter activation at 3 uM incubated for 72 hrs by Nano-Glo Luciferase assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 609.76, ALogP 4.23, HBA 9, HBD 4, PSA 168.16, QED 0.1
Compound (SMILES): O=C(Cc1ccc(Cl)nc1)Nc1cccc(-c2cnc3cc(NC(=O)NCC4CCOCC4)ccc3c2)c1
InChIKey: IVUYVWHDYONEFG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 530.03, ALogP 5.68, HBA 5, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): FC(F)(F)c1cc(NCc2nnc(-c3ccc(Oc4ccccc4)cc3)o2)ccn1
InChIKey: CNVYUJSIWVGSFT-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.37, ALogP 5.55, HBA 6, HBD 1, PSA 73.07, QED 0.45
Compound (SMILES): COCC[C@@]12CC[C@@]3(C)C[C@H](O)CC3=C1CCc1cc(Nc3cnccc3C)ccc12
InChIKey: BPAZODVMHJKUDX-COFKYPDJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.58, ALogP 5.61, HBA 4, HBD 2, PSA 54.38, QED 0.62
Compound (SMILES): CC(C)CNC(=O)Nc1ccc2cc(-c3ccc4c(c3)OCO4)cnc2c1
InChIKey: HLQISTOENYGXPK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 363.42, ALogP 4.41, HBA 4, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2cccc(Cl)c2F)cc1
InChIKey: HYGFRQVUCQWBPJ-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 279.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 533.09, ALogP 6.56, HBA 3, HBD 3, PSA 60.16, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCNC(=N)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: OQFRQLWUXSTHHK-KYLPPQTDSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human PRMT4 using histone H3 as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 824.97, ALogP -4.45, HBA 17, HBD 15, PSA 405.76, QED 0.03
Compound (SMILES): N=C(NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1
InChIKey: CBLOJJICRSGZRU-SCFUHWHPSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human PRMT4 using histone H3 as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 444.52, ALogP 0.4, HBA 10, HBD 6, PSA 167.22, QED 0.17
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cc2csc3nc(-c4ccc(C#N)cc4)cn23)cc1
InChIKey: IKWLVVCCHHCVIA-WYMPLXKRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A549 cells incubated for 24 hrs by ELISA
Measurement: IC50 = 12890 nM (pChEMBL 4.889999866485596)
Descriptors: MW 415.48, ALogP 3.64, HBA 7, HBD 1, PSA 91.78, QED 0.38
Compound (SMILES): O=P(O)(O)OP(=O)(O)OC/C=C(/CO)Cc1ccc(Br)cc1
InChIKey: MMNMBBLQEFKJPA-BJMVGYQFSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to butyrophilin 3A1 (unknown origin) intracellular domain assessed as dissociation constant by ITC analysis
Measurement: Kd = 34330 nM (pChEMBL 4.460000038146973)
Descriptors: MW 417.08, ALogP 2.14, HBA 5, HBD 4, PSA 133.52, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCc2cccc(-c3ccoc3)c2)[C@@H](O)[C@H]1O
InChIKey: IRYVOCXRDNXWLW-ZDXOVATRSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human PRMT4 using histone H3 as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 482.57, ALogP 1.81, HBA 11, HBD 4, PSA 144.48, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)n2ncc3ccccc32)cc1
InChIKey: BYBRYMJUSKODNW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 3.03, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc(CN(C)C)cc4)cnc3c2)CC1
InChIKey: XBGIILFYQFIUJV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.62, ALogP 4.73, HBA 4, HBD 2, PSA 77.57, QED 0.52
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)cc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: DZKQWZKHCZHIPK-MZOQIQKLSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 513.63, ALogP 4.9, HBA 6, HBD 1, PSA 77.12, QED 0.63
Compound (SMILES): Cc1c(OCCCN2CCC(C(=O)O)CC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: XYKAUDWAGCDYBC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 543.66, ALogP 5.12, HBA 7, HBD 3, PSA 108.06, QED 0.21
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@@H](C)c1ccc(C(F)(F)F)c(C#N)c1
InChIKey: XUNQZBSJKCTTNE-RRMPHLOHSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 443.47, ALogP 5.12, HBA 4, HBD 1, PSA 79.35, QED 0.63
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN(C)CCO
InChIKey: FSPMHBCVMHAFTN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 438.52, ALogP 3.19, HBA 6, HBD 1, PSA 71.47, QED 0.58
Compound (SMILES): COC(=O)C(C)(C)CNC(=O)Nc1ccc2cc(-c3cc(OC)cc(OC)c3)cnc2c1
InChIKey: ZKMWAIRZHSVHJK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 84.49 nM (pChEMBL 7.070000171661377)
Descriptors: MW 437.5, ALogP 4.24, HBA 6, HBD 2, PSA 98.78, QED 0.54
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: CTRQETLMZLXJHC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 6.22, HBA 4, HBD 2, PSA 58.29, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)n2ccc3ccccc32)cc1
InChIKey: IGYQLLRMNWMUPR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.29, ALogP 3.64, HBA 2, HBD 0, PSA 22, QED 0.63
Compound (SMILES): CCn1ncn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1=O
InChIKey: LIUDMHULSWPKBM-WLHRNOONSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 429.61, ALogP 3.65, HBA 6, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ALHPCEPJSVNXNR-AARZYWIJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of anti-CXCR4 binding preincubated with compound for 45 mins followed by anti-CXCR4 PE antibody addition and measured after 30 mins by fluorescence based competitive binding assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 993.14, ALogP -2.32, HBA 11, HBD 15, PSA 385.28, QED 0.03
Compound (SMILES): CC(C)Oc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: PMSMZWVAMDIAJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Nano Luc-fused PIM3 (unknown origin) expressed in HEK293 cells using NanoGlo as substrate by NanoBRET In-cell target engagement assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.4, ALogP 3.97, HBA 6, HBD 1, PSA 90.13, QED 0.57
Compound (SMILES): N=C(NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1Br
InChIKey: DVZZYZNFLHFCPI-SCFUHWHPSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 523.42, ALogP 1.16, HBA 10, HBD 6, PSA 167.22, QED 0.15
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3C(F)F)ccc2CNCC(=O)O)c1
InChIKey: QBQKWXIJSJVIBN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 547.53, ALogP 6.03, HBA 6, HBD 2, PSA 104.47, QED 0.22
Compound (SMILES): O=C(O)CCCCCCCOc1cccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: ZPCBHJPHPGIEAX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 467.59, ALogP 5.96, HBA 4, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(C5CCCCC5)c4=O)CC[C@@H]32)C1
InChIKey: ZOYPQCVVZZWDEX-VMGXIZMZSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 483.7, ALogP 5.14, HBA 6, HBD 1, PSA 77.12, QED 0.64
Compound (SMILES): Clc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: UBVBZEJTFBJXMT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 380.9, ALogP 4.89, HBA 5, HBD 0, PSA 43.6, QED 0.48
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc3cc(-c4cc(OC)cc(OC)c4)cnc3c2)CC1
InChIKey: RJYIRAHVKGGSIA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 21.83 nM (pChEMBL 7.659999847412109)
Descriptors: MW 462.55, ALogP 4.44, HBA 5, HBD 2, PSA 92.79, QED 0.56
Compound (SMILES): C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)NN)cc3)c2)CC1
InChIKey: XYYROHFZJGYLHN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His/FLAG tagged full length human recombinant HDAC1 (1 to 482 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.61, ALogP 1.5, HBA 8, HBD 2, PSA 109.9, QED 0.15
Compound (SMILES): C[C@@]12CC[C@]3(Cc4ccccc4)C(=C1C[C@H](O)C2)CCc1cc(O)ccc13
InChIKey: POJVQYPIOGGTSP-KSNOWIBYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHO cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of agonist-induced response incubated for 22 to 24 hrs by luciferase detection reagent based assay
Measurement: IC50 ~ 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 360.5, ALogP 5.07, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccccn3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: LQTYJBLQSIAASP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 562.67, ALogP 6.07, HBA 9, HBD 1, PSA 113.26, QED 0.24