lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12C
InChIKey: OFPJLMJVJSEKIP-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 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 374.53, ALogP 5.59, HBA 3, HBD 2, PSA 45.15, QED 0.67
Compound (SMILES): CC1CC1C(=O)Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12
InChIKey: HONQKLLWWDSCMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92772
Assay: Displacement of tracer K10 from N-terminal NLuc-fused full-length CDKL2 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.73, HBA 4, HBD 3, PSA 103.95, QED 0.58
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCO3
InChIKey: XPCPWVBFYFKQTO-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 60 mins in absence of GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 326.38, ALogP 3.48, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: NTZBQYOJABHMES-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 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.81, ALogP 5.03, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: NVAUHAXNIJXLTH-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 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 336.34, ALogP 4.47, HBA 4, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CC(C)CNC(=O)Nc1ccc2ncc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: QFSNREOCCWJUAS-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 = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 363.42, ALogP 4.41, HBA 4, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(c3ccco3)(C2)C1=O.Cl
InChIKey: HBWVNCMTPOWRKL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant human HDAC1 assessed as inhibition constant using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence microplate reader
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 599.64, ALogP 2.81, HBA 9, HBD 2, PSA 129.72, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: ZSFZVUOOZAXUPC-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 531.56, ALogP 5.09, HBA 4, HBD 2, PSA 95.58, QED 0.48
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4)c3C(F)(F)F)ccc2CNCCO)c1
InChIKey: NIIRMPDCWOVFAK-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 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 533.55, ALogP 5.88, HBA 6, HBD 2, PSA 87.4, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)c(F)c1
InChIKey: WYKCQXJNATVIHI-OAQYLSRUSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 549.55, ALogP 5.23, HBA 4, HBD 2, PSA 95.58, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCOCCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIKey: YZXKFVCFNMVLOD-RUZDIDTESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 569.73, ALogP 6.86, HBA 9, HBD 2, PSA 134.61, QED 0.1
Compound (SMILES): NNC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OCc4ccccc4)ccc32)cc1
InChIKey: NKFZJQOGHFCNII-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 421.48, ALogP 3.06, HBA 6, HBD 2, PSA 103.42, QED 0.28
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ncccc3C)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: PVJXIDMAATZZTQ-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.51, ALogP 5.87, HBA 5, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): Cc1cc(NC2CCN(C(=O)CCNCC(=O)O)CC2)nc(NCc2nc(CCCNCCCNC3CCCCC3)co2)n1
InChIKey: VCWYMQHOZVXEAP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 613.81, ALogP 2.69, HBA 11, HBD 6, PSA 169.57, QED 0.13
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc(S(C)(=O)=O)cc4)cnc3c2)CC1
InChIKey: OKHBUDVWHKCGJY-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 494.62, ALogP 4.08, HBA 5, HBD 2, PSA 108.47, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3)C2=O)cc1
InChIKey: IAXJUOFHCLKDII-XMMPIXPASA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 508.6, ALogP 4.05, HBA 5, HBD 3, PSA 116.84, QED 0.45
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccncn3)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: XIAFSHJLCQIBFN-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 = 991 nM (pChEMBL 6)
Descriptors: MW 429.47, ALogP 4.96, HBA 6, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): OCCNCc1cccc(-c2nc3ccc(-c4cccc(OCCCN5CCC(O)CC5)c4)cc3o2)c1
InChIKey: FOXXXHJXFRSVOD-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 501.63, ALogP 4.47, HBA 7, HBD 3, PSA 90.99, QED 0.26
Compound (SMILES): N#Cc1ccc(NCc2cnc(-c3ccc(Oc4ccccc4)cc3)s2)cn1
InChIKey: JRYOYFYJNZGRDT-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 384.46, ALogP 5.48, HBA 6, HBD 1, PSA 70.83, QED 0.48
Compound (SMILES): CC1(NC(=O)[C@@H]2CCc3c(-c4cc(OC(F)F)ccc4F)nn(-c4ncc(F)cc4F)c3C2)CS(=O)(=O)C1
InChIKey: HAIANXCAVSPIAG-GFCCVEGCSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in expressed in baculovirus infected Sf9 insect cells by immunoblotting analysis
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 556.51, ALogP 3.36, HBA 7, HBD 1, PSA 103.18, QED 0.47
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCCN
InChIKey: IGZKWNHHWYBLOU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells harboring SEAP reporter gene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 311.43, ALogP 3.25, HBA 5, HBD 2, PSA 82.75, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: QDPHAXXFFOPXSP-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 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 418.52, ALogP 4, HBA 5, HBD 2, PSA 83.98, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(F)(F)F
InChIKey: XLJNXRHUWISSJS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.25, ALogP 3.87, HBA 2, HBD 1, PSA 61.09, QED 0.94
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIKey: ZEXINQBGHOBKRC-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 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 436.51, ALogP 2.94, HBA 6, HBD 1, PSA 71.47, QED 0.65
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CN[C@H](CO)C(=O)O)c1
InChIKey: BCUVDRXGROFXGB-GDLZYMKVSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 559.57, ALogP 4.92, HBA 7, HBD 3, PSA 124.7, QED 0.21
Compound (SMILES): CCNC(=S)c1ccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1
InChIKey: KZYJYQLNHZCLDV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human SIRT3 using Fluor de lys as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.69, ALogP 3.17, HBA 8, HBD 3, PSA 113.24, QED 0.41
Compound (SMILES): C=Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(CN2CC3(COC3)C2)cn1
InChIKey: LUJWAYPDJMBJRZ-MRXNPFEDSA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 497.62, ALogP 4.53, HBA 7, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)ccc12)C1CC1
InChIKey: OBVVUHUXGUSACE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92772
Assay: Displacement of tracer K10 from N-terminal NLuc-fused full-length CDKL2 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.5, ALogP 4.52, HBA 4, HBD 3, PSA 103.95, QED 0.4
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCC)CCc2c(C)[nH]c3ccccc23)cc1
InChIKey: KTZIQKOPTPCBGT-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 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 432.61, ALogP 4.98, HBA 3, HBD 3, PSA 60.16, QED 0.21
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4cc(NC(=O)NCC5CCOCC5)ccc4c3)cc2)CC1
InChIKey: LMPNPAUKHGQYME-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 = 37.71 nM (pChEMBL 7.420000076293945)
Descriptors: MW 459.59, ALogP 4.2, HBA 5, HBD 2, PSA 69.73, QED 0.6
Compound (SMILES): N#Cc1ccc(NCc2cnc(-c3ccc(Oc4ccccc4)cc3)s2)nc1
InChIKey: PQXZTGJTCSRIBL-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 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.46, ALogP 5.48, HBA 6, HBD 1, PSA 70.83, QED 0.48
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)Cn4ncn(-c5cccc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: LHQIBHOCVLIXPY-BYRLDAIPSA-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 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 495.64, ALogP 4.76, HBA 6, HBD 1, PSA 77.12, QED 0.66
Compound (SMILES): CN(C)CCc1cccc2cccc(O)c12
InChIKey: YSUDMRFNVJEXBE-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 215.3, ALogP 2.65, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: BGVGNLMIKBUFML-LXWZPLCDSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Binding affinity to recombinant human 15N-labeled SHIP2 Sam domain (1194 to 1258 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by NMR spectroscopy
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 2045.53
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)NC(CCCNC(=N)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: JGBIYXMGJKRKOU-DYFAZLMSSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 695.81, ALogP -4.67, HBA 15, HBD 13, PSA 356.43, QED 0.04
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CN2CCCCC2C(=O)O)c1
InChIKey: GWPGNLINTLACAA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 583.64, ALogP 6.83, HBA 6, HBD 1, PSA 95.68, QED 0.21
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NC[C@@H]4CCCO4)ccc3c2)c1
InChIKey: PTPJFKCEPJXDBW-IBGZPJMESA-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 = 28.86 nM (pChEMBL 7.539999961853027)
Descriptors: MW 407.47, ALogP 4.22, HBA 5, HBD 2, PSA 81.71, QED 0.64
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C)c(C)c1
InChIKey: YGZVZIRDGXYGTA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.4, ALogP 4.06, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): Cn1cc(C(=O)C(F)(F)F)c2cc(-c3ccc(CC(=O)O)cc3)ccc21
InChIKey: XINUVCUDTFUXSC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 361.32, ALogP 4.22, HBA 3, HBD 1, PSA 59.3, QED 0.71
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)ccn5)c4=O)CC[C@@H]32)C1
InChIKey: FRNVVRHXJVLBCX-CCZABAJOSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.69
Compound (SMILES): CC(=O)[C@@H]1C[C@H]2CN1c1nc(nc3c1oc1ccccc13)CCOCCCC(=O)N1CC[C@@H]([C@@H](C)C1)n1c(nc3cc(Cl)ccc31)O2
InChIKey: MYZXGPHMLLRDAN-TZOBERNZSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of N-terminal 6His-SUMO tagged human cGAS (1 to 522 residues) extracted from Escherichia coli BL21(DE3)pLysS cells using GTP/ATP as substrate by measuring cGAMP production incubated for 90 mins in presence of 45 base pair DNA by mass spectrometric analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 657.17, ALogP 5.76, HBA 10, HBD 0, PSA 115.82, QED 0.22
Compound (SMILES): CC1(NC(=O)c2cn3cc(Oc4ncc(Cl)cc4OCC(F)(F)F)ccc3n2)CCS(=O)(=O)CC1
InChIKey: RNYWROOZYXTBSF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in expressed in baculovirus infected Sf9 insect cells by immunoblotting analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 532.93, ALogP 3.81, HBA 8, HBD 1, PSA 111.89, QED 0.51
Compound (SMILES): CC1(C)Nc2ccccc2-c2nc3ccccn3c21
InChIKey: ZQZSAVCLGILJHW-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 = 47920 nM (pChEMBL 4.320000171661377)
Descriptors: MW 249.32, ALogP 3.66, HBA 3, HBD 1, PSA 29.33, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: BSMGXQUOODVTEH-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 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 604.71, ALogP 5.78, HBA 9, HBD 2, PSA 143.46, QED 0.22
Compound (SMILES): Cc1ccncc1Nc1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: SXLCNZXKZXEGKZ-LGXAAPQCSA-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 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 450.63, ALogP 6.81, HBA 3, HBD 2, PSA 45.15, QED 0.43
Compound (SMILES): CN(C)CCNCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C(F)F)cc1OCc1cccnc1
InChIKey: GSUZIPCPGLSFAJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 575.66, ALogP 6.27, HBA 7, HBD 1, PSA 65.08, QED 0.19
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc(N5CCN(C)CC5)cc4)cnc3c2)CC1
InChIKey: GNNSQWSKEVAKGV-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 = 22.68 nM (pChEMBL 7.639999866485596)
Descriptors: MW 514.67, ALogP 4.42, HBA 5, HBD 2, PSA 80.81, QED 0.51
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)O[C@H](CC#N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: IGQNHGWNNWDDAG-YGGVTNGQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.73, ALogP 6.99, HBA 3, HBD 1, PSA 53.25, QED 0.5
Compound (SMILES): CCN1CCC[C@@H](N2CCCc3cc(-c4c(C)cc(C#N)cc4O)nnc32)C1
InChIKey: NSSKAVMMIRGQMJ-GOSISDBHSA-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 377.49, ALogP 3.27, HBA 6, HBD 1, PSA 76.28, QED 0.88
Compound (SMILES): Nc1cc(-c2cn3c(n2)CN(S(=O)(=O)c2csc4ccccc24)CC3)ccc1F
InChIKey: HHMBAMMJPVEETG-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 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 428.51, ALogP 3.69, HBA 6, HBD 1, PSA 81.22, QED 0.5
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)nc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: GHAOOCHLXKWFCW-FRIXSPHFSA-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 514.62, ALogP 4.3, HBA 7, HBD 1, PSA 90.01, QED 0.61
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3SCc3c2ccc(F)c3F)C[C@H]2CCCN12
InChIKey: VLANWLSRXSEFIN-HNNQXCQYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal Polymerase acidic protein endonuclease activity in HEK293T cells transfected with IAV RNA polymerase complex and firefly/renilla luciferase reporter by fluorescence based Dual-Glo luciferase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 481.52, ALogP 3.78, HBA 6, HBD 1, PSA 65.78, QED 0.57
Compound (SMILES): C=CC(=O)N(Cc1ccc(Cl)cc1)c1ccc(O[C@H]2CC[C@@H](N)C2)cc1
InChIKey: RCIGCKKIWRZXFW-XLIONFOSSA-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 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 370.88, ALogP 4.32, HBA 3, HBD 1, PSA 55.56, QED 0.77
Compound (SMILES): NC(=O)c1cc2ncnc(N3[C@@H]4CC[C@H]3CN(C(=O)Nc3ccc(Cl)c(Cl)c3)C4)c2s1
InChIKey: SIEIKBPKUNDLQY-TXEJJXNPSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human SIRT3 using Fluor de lys as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.38, ALogP 3.98, HBA 6, HBD 2, PSA 104.45, QED 0.59
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3CF)ccc2CN[C@@H](CO)C(=O)O)c1
InChIKey: WKIZYWPGYFPUHW-LJAQVGFWSA-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 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 599.62, ALogP 4.55, HBA 9, HBD 3, PSA 143.16, QED 0.2
Compound (SMILES): N#CCc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(F)(F)F
InChIKey: WGTRVGNITUCJLT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 319.28, ALogP 4.07, HBA 2, HBD 1, PSA 61.09, QED 0.92
Compound (SMILES): CC[C@@]1(C)[C@@H]2[C@H](O)C[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]43C)[C@@]2(C)C[C@@H](O)[C@@H]1O
InChIKey: FNAWOJUHIJZQHA-LCEPJKCQSA-N
Target: Serine racemase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT4
Assay: Inhibition of recombinant human SR incubated for 30 mins by chemiluminescence based luminometer assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 973.16, ALogP -0.64, HBA 19, HBD 12, PSA 315.21, QED 0.1
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)CC=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FFLSZPLDTYLOCN-XTSONMBMSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.84, ALogP 9.75, HBA 2, HBD 0, PSA 26.3, QED 0.29
Compound (SMILES): Cc1c(OCCCN2CCC(O)CC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1C
InChIKey: OVRKUCJFGTWPRN-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 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 529.68, ALogP 5.09, HBA 7, HBD 3, PSA 90.99, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: IDHIPMCYCJBLDE-PEAZFSKXSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Binding affinity to recombinant human 15N-labeled SHIP2 Sam domain (1194 to 1258 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by NMR spectroscopy
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 1923.35
Compound (SMILES): CCOc1cc(-c2ccc(CC(=O)O)cc2)cc(C(F)(F)F)c1
InChIKey: LLXKACGIZGHPAJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.3, ALogP 4.4, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Clc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)c(Cl)c1
InChIKey: FFZQWWACSYYVAZ-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 415.35, ALogP 5.54, HBA 5, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): CSc1nnc(-c2ccc(CNC(=O)c3ccccc3)nc2C)o1
InChIKey: HKISKQSALPSCKX-UHFFFAOYSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 340.41, ALogP 3.09, HBA 6, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): COc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1
InChIKey: HGQCEMWNBHBLTG-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 365.38, ALogP 4.84, HBA 5, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): Cc1c(OCCCN2CCNCC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: AUJZQRISWIVEOB-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 500.64, ALogP 4.23, HBA 7, HBD 3, PSA 82.79, QED 0.27
Compound (SMILES): Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: DFZYMRBKXQWSTE-SDDUWZMOSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.63, ALogP 6.81, HBA 3, HBD 2, PSA 45.15, QED 0.43
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)Nc1ccc2cc(-c3cccc(OC(F)(F)F)c3)cnc2c1
InChIKey: KTKMRLLNPXGZEZ-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 = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 521.42, ALogP 7.02, HBA 4, HBD 2, PSA 72.48, QED 0.27
Compound (SMILES): CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CO
InChIKey: OUCJPRRBOIHWAV-SANMLTNESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition Assay: The motor domain of the human kinesin spindle protein KSP/Eg5 (tebu-bio/Cytoskeleton Inc, No. 027EG01-XL) was incubated in a concentration of 10 nM with microtubuli (bovine or porcine, tebu-bio/Cytoskeleton Inc) stabilized with 50 μg/ml taxol (Sigma No. T7191-5MG) for 5 min at RT in 15 mM PIPES, pH 6.8 (5 mM MgCl2 and 10 mM DTT, Sigma). The freshly prepared mixture was aliquoted into a 384 MTP (Greiner bio-one REF 781096). The inhibitors to be examined at concentrations of 1.0×10-6 M to 1.0×10-13 M and ATP (final concentration 500 μM, Sigma) were then added. Incubation was at RT for 2 h. ATPase activity was detected by detecting the inorganic phosphate formed using malachite green (Biomol). After addition of the reagent, the assay was incubated at RT for 50 min prior to detection of the absorption at a wavelength of 620 nm. The positive controls used were monastrol (Sigma, M8515-1 mg) and ispinesib (AdooQ Bioscience A10486). The individual data of the dose-activity curve are eight-fold determinations.
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 469.58, ALogP 4.74, HBA 4, HBD 2, PSA 71.49, QED 0.48
Compound (SMILES): CCc1ccc(OC)c(S(=O)(=O)N2CCc3[nH]nc(-c4ccc(F)c(N)c4)c3C2)c1
InChIKey: DJWGGFMWIDLDQV-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 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.51, ALogP 3.12, HBA 5, HBD 2, PSA 101.31, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ICLQPXVEAZLRRT-IWPGBRFISA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 975.08, ALogP -3.7, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NC[C@@H](C)O)ccc3c2)c1
InChIKey: NYFFGJUTSHTICD-CYBMUJFWSA-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 = 2876 nM (pChEMBL 5.539999961853027)
Descriptors: MW 381.43, ALogP 3.42, HBA 5, HBD 3, PSA 92.71, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1Cl
InChIKey: GQVXDNRONWTUJQ-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.88, ALogP 6.28, HBA 5, HBD 1, PSA 47.04, QED 0.5
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)NCCN(CCC(N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=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: NBHWHFAOTRLOBC-YPBWLNGWSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 2526.91
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCCC1
InChIKey: NDQYSDBXPKTXCY-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 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 434.54, ALogP 4.36, HBA 5, HBD 0, PSA 51.24, QED 0.59
Compound (SMILES): COC[C@H]1CC[C@H](Oc2nn3c(C4CCOCC4)ncc3c(=O)n2C)CC1
InChIKey: KERRPWCSVWFGAU-CTYIDZIISA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 376.46, ALogP 1.91, HBA 8, HBD 0, PSA 79.88, QED 0.79
Compound (SMILES): C(CCCCCNC1=NCCN1)CCCCNC1=NCCN1
InChIKey: JKAYOQYDTFDNGL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 308.47, ALogP 1.2, HBA 6, HBD 4, PSA 72.84, QED 0.43
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc(C(C)=O)cc4)cnc3c2)CC1
InChIKey: APQLLMQJTDLFHB-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 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 458.56, ALogP 4.87, HBA 4, HBD 2, PSA 91.4, QED 0.52
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(N2C[C@H]3CNC[C@H]3C2)nc1Nc1ccccc1SC(F)F
InChIKey: AZYGZLXWXQNSGB-TXEJJXNPSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His tagged human KHK-C incubated for 60 mins in presence of ATP by ADP-GloTM kinase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 455.46, ALogP 4.69, HBA 6, HBD 2, PSA 63.98, QED 0.5
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc(OC(F)(F)F)cc4)cnc3c2)CC1
InChIKey: XMYSMZRZAZZJGR-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 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 500.52, ALogP 5.57, HBA 4, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): C[C@H]1CN2CC[C@@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1cc(Cl)ccc13)C(F)(F)CCCOCC2=O
InChIKey: URARPPGCMARVNX-PMYHVQSLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of N-terminal 6His-SUMO tagged human cGAS (1 to 522 residues) extracted from Escherichia coli BL21(DE3)pLysS cells using GTP/ATP as substrate by measuring cGAMP production incubated for 90 mins in presence of 45 base pair DNA by mass spectrometric analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 695.12, ALogP 5.8, HBA 10, HBD 1, PSA 136.05, QED 0.23
Compound (SMILES): c1ccc(-c2nnc(CCc3cccc4ccccc34)n2Cc2cccs2)nc1
InChIKey: WIRRBXRHLOURHY-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 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 396.52, ALogP 5.39, HBA 5, HBD 0, PSA 43.6, QED 0.39
Compound (SMILES): C=C1[C@H](C(C)(C)[C@@H](O)CC#N)CC[C@]2(C)[C@@H]1CC[C@@H]1[C@H]3[C@H](C(C)C)CC[C@]3(COC(=O)c3ccccc3)CC[C@]12C
InChIKey: HXDSSDTXTOCNFJ-HISDDCFHSA-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 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 559.84, ALogP 8.61, HBA 4, HBD 1, PSA 70.32, QED 0.27
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NNC4CCOCC4)ccc3c2)c1
InChIKey: QFHAFSQJHCVPDJ-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 = 1919 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.49, ALogP 3.72, HBA 6, HBD 3, PSA 93.74, QED 0.52
Compound (SMILES): CC(C)[C@H](Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
InChIKey: VYALNXIWBYSZNJ-FQEVSTJZSA-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 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 320.39, ALogP 4.99, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CCCCCCCCOCCCCCOCCCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIKey: MPOHIOSVWMMIED-XMMPIXPASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 571.7, ALogP 5.71, HBA 10, HBD 2, PSA 143.84, QED 0.11
Compound (SMILES): CN(c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1)S(C)(=O)=O
InChIKey: ZFASOYKYCUYTRT-HSZRJFAPSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 560.6, ALogP 5.09, HBA 4, HBD 2, PSA 98.82, QED 0.44
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: YYUGEXCSSDWUML-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged full length human recombinant HDAC6 (1 to 1215 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 532.67, ALogP 4.97, HBA 7, HBD 2, PSA 106.66, QED 0.23
Compound (SMILES): COCC[C@@]12CC[C@@]3(C)C[C@@H](O)CC3=C1CCc1cc(Nc3cccnc3C)ccc12
InChIKey: QOZZTZCVCNVFEL-NJTBCWBZSA-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 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 418.58, ALogP 5.61, HBA 4, HBD 2, PSA 54.38, QED 0.62
Compound (SMILES): CCNc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: XZWYKMQIEKZQRZ-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 359.39, ALogP 3.61, HBA 6, HBD 2, PSA 92.93, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2ccccc2S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1
InChIKey: NWUKIOZSCQHLLG-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 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 518.62, ALogP 3.47, HBA 6, HBD 0, PSA 111.44, QED 0.4
Compound (SMILES): FC(F)(F)c1cc(SCc2cnc(-c3ccc(Oc4ccccc4)cc3)s2)ccn1
InChIKey: YYJHYTIINUTMMZ-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.5, ALogP 7.31, HBA 5, HBD 0, PSA 35.01, QED 0.29
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3CF)ccc2CN2CCCCC2C(=O)O)c1
InChIKey: VLHVENGYXCNODT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 623.68, ALogP 6.46, HBA 8, HBD 1, PSA 114.14, QED 0.2