lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(F)(F)F
InChIKey: WKIUMYIPRMAXGV-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 338.33, ALogP 4.79, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)c2nc(N)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: MJQFSCQHAOTUNM-SDNWHVSQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX by stopped-flow CO2 hydrase assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 436.5, ALogP 1.97, HBA 9, HBD 3, PSA 163.91, QED 0.49
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)NCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: QMNWYIJJYDNVOQ-BONSOQDYSA-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 876.97, ALogP 3, HBA 12, HBD 6, PSA 236.5, QED 0.06
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cc2c(=O)c(C(=O)/C=C(\O)C(=O)OCC)cn(Cc3ccc(F)cc3)c2cc1N1CCN(C)CC1
InChIKey: SUQDUYHHDVYXMI-MALYEEFDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity incubated for 1 hrs in absence of LEDGF/p75 by HTRF assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 635.64, ALogP 3.32, HBA 12, HBD 2, PSA 155.68, QED 0.14
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)(C2CC2)C1
InChIKey: BMYKLLKEAXPQCI-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 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 476.57, ALogP 3.72, HBA 6, HBD 1, PSA 71.47, QED 0.56
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CC[C@@H]2C4=CC(=O)C[C@]4(C)CC[C@@]32Cc2ccccc2)c(C)n1
InChIKey: QODONPMOEDQXNW-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 = 3088 nM (pChEMBL 5.510000228881836)
Descriptors: MW 463.63, ALogP 6.58, HBA 4, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(B(O)O)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: BQWXSABMSDOJQE-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 = 1295 nM (pChEMBL 5.889999866485596)
Descriptors: MW 605.5
Compound (SMILES): Cc1ccc(CCCc2nnc(-c3ccccn3)n2Cc2ccco2)cc1C(F)(F)F
InChIKey: VVBBYNAUUJAJJJ-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 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 426.44, ALogP 5.48, HBA 5, HBD 0, PSA 56.74, QED 0.39
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)c5F)c4=O)CC[C@@H]32)C1
InChIKey: IMFQQOUSYNTLGA-VCFIOCNHSA-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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 513.63, ALogP 4.9, HBA 6, HBD 1, PSA 77.12, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: XOKFWWGRWQKMPW-RHZFKWTDSA-N
Target: Kelch-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UH77
Assay: Binding affinity to KLHL3 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1308.28
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3cc(Cl)nc(C(F)(F)F)c3)s2)cc1Cl
InChIKey: HCGOMSDDBIEIOD-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 = 10 nM (pChEMBL 8)
Descriptors: MW 462.32, ALogP 6.93, HBA 5, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): O=C(O)CCCCCCCOc1cccc(NS(=O)(=O)c2cccc3cccnc23)c1
InChIKey: VYNNYOROZSMEDC-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 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.54, ALogP 4.84, HBA 5, HBD 2, PSA 105.59, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2)cc1
InChIKey: XKGAQJQTIHJBOZ-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 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 515.51, ALogP 5.53, HBA 5, HBD 2, PSA 97.39, QED 0.35
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(=O)[C@H]6O[C@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UGGFNLWERNVSAW-PTJRNDGOSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 560.82, ALogP 8.14, HBA 4, HBD 0, PSA 55.9, QED 0.28
Compound (SMILES): O=C1C(Oc2ccc(C3CC3)cc2)=CCN1[C@H]1CC[C@H](OCCN2CC(O)C2)CC1
InChIKey: OYOIDVKBPMIADY-XUTJKUGGSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.53, ALogP 2.67, HBA 5, HBD 1, PSA 62.24, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)NCCC[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(N)=O
InChIKey: HYBBMQMIAHHFTA-VYAVQXPXSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using [3H]methylated biotin-labeled peptide as substrate by scintillation proximity assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1064.18
Compound (SMILES): CCOc1cccnc1Oc1ccc2nc(C(=O)NC3(C)CCS(=O)(=O)CC3)cn2c1
InChIKey: MLVQOFWFZAEPOE-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 444.51, ALogP 2.62, HBA 8, HBD 1, PSA 111.89, QED 0.62
Compound (SMILES): O=C(O)c1ccc(-c2cncc(-n3ncc4ccc(NCc5ccccc5)cc43)n2)cc1
InChIKey: UDCQJQSHDOTLAS-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 421.46, ALogP 4.79, HBA 6, HBD 2, PSA 92.93, QED 0.41
Compound (SMILES): CN(C)CCNCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C(F)F)cc1OCc1cncc(C#N)c1
InChIKey: NPTBOGLGPROHBG-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 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 600.67, ALogP 6.14, HBA 8, HBD 1, PSA 88.87, QED 0.18
Compound (SMILES): CCOc1ccc(-c2ccc3nc(NC(=O)c4cn[nH]c4)c(C)cc3c2)c(F)c1
InChIKey: GDMGXLSBTJPVQE-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 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 390.42, ALogP 4.72, HBA 4, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCCOCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIKey: VUESPAVRDHQVRE-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 569.73, ALogP 6.86, HBA 9, HBD 2, PSA 134.61, QED 0.1
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(C)(C2)C1=O.Cl
InChIKey: ZVRIXPRQZUZGOW-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
Compound (SMILES): O=C(NCC1CCOCC1)Nc1ccc2cc(-c3ccc(OC(F)(F)F)cc3)cnc2c1
InChIKey: JARTVUITONTQQV-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 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 445.44, ALogP 5.35, HBA 4, HBD 2, PSA 72.48, QED 0.56
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](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](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YYQCSACIWANXJP-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 2045.53
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCC)C(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: KOPIMVNBBONPGT-FMIVXFBMSA-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 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 452.99, ALogP 4.92, HBA 3, HBD 3, PSA 77.23, QED 0.23
Compound (SMILES): Cc1nc2cc(Br)c(Br)cc2c(=O)n1-c1ccc(Nc2nc(Nc3ccc(Br)cc3)nc(N3CCCCC3)n2)cc1
InChIKey: VLTOVKRRNQGQEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Poly (Glu, Tyr) as substrate incubated for 40 mins in presence of ATP by Kinase-Glo Plus luminescence kinase assay
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 741.29, ALogP 7.64, HBA 9, HBD 2, PSA 100.86, QED 0.18
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=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: VBNZZGDQJYVFDA-RAUDMRIHSA-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 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1030.31
Compound (SMILES): CCOC(=O)c1c(Br)c2c(n1Cc1cccc(Br)c1)-c1nc(NS(=O)(=O)c3ccccc3)ncc1CC2
InChIKey: SAGMBRPVXMGZHK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing halide-sensitive yellow fluorescent protein assessed as increase in iodide influx preincubated with compound for 24 hrs followed by compound washout and measured after 30 mins of stimulation with forskolin/genistein by fluorescence microplate reader
Measurement: EC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 646.36, ALogP 5.59, HBA 7, HBD 1, PSA 103.18, QED 0.26
Compound (SMILES): COc1cc2nc(SC)n(C(=O)c3ccc(C)cc3)c2cc1OC
InChIKey: WLRCFEPLHPXUAC-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 342.42, ALogP 3.77, HBA 6, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc(OC)c(OC)c4)cnc3c2)CC1
InChIKey: NFQUAYRSVWHSFV-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 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 476.58, ALogP 4.69, HBA 5, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): COc1ccc(C(=O)n2c(SC)nc3ccccc32)cc1OC
InChIKey: MSFBUYKNJPZORW-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.39, ALogP 3.46, HBA 6, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1C(F)(F)F
InChIKey: QVXWCBMHBVVHLG-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 423.44, ALogP 4.9, HBA 5, HBD 0, PSA 56.49, QED 0.44
Compound (SMILES): Cc1c(OCCCN2CCC(N)CC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: QRWUNSAXMWFWJE-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 = 562.4 nM (pChEMBL 6.25)
Descriptors: MW 514.67, ALogP 4.74, HBA 7, HBD 3, PSA 96.78, QED 0.25
Compound (SMILES): Cc1c(-c2ccc(CNCCO)cc2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: WVHAWOKEASDOCV-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 = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 507.63, ALogP 5.3, HBA 6, HBD 4, PSA 90.55, QED 0.18
Compound (SMILES): CN(C)C(=O)C1CCC(Oc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)CC1
InChIKey: NIDQRYIFGQNUHN-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 451.53, ALogP 2.28, HBA 8, HBD 1, PSA 109.36, QED 0.63
Compound (SMILES): Cc1ncncc1Nc1ccc2c(c1)CC[C@@H]1C3=CC(=O)C[C@]3(C)CC[C@@]21Cc1ccccc1
InChIKey: YWQSRIWPTKCWEN-JJZPZGAKSA-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 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.6, ALogP 6.27, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CCCN(CCC)NC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OC)ccc32)cc1
InChIKey: YZNKLAHTJOHJDO-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 429.54, ALogP 3.65, HBA 6, HBD 1, PSA 80.64, QED 0.53
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](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: KWNRNPZVCWQCTD-VPUGGFGBSA-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 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1003.14
Compound (SMILES): FC(F)(F)c1cc(NCc2cc(-c3ccc(Oc4ccccc4)cc3)no2)ccn1
InChIKey: GAJSRAHFFMZYAX-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.38, ALogP 6.16, HBA 5, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)ccc3c2)c1
InChIKey: DKQHWECDURQVRA-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 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 483.45, ALogP 6.46, HBA 5, HBD 2, PSA 81.71, QED 0.33
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2)c1
InChIKey: ZOUQJQJVXDBXIY-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 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 497.47, ALogP 6.14, HBA 5, HBD 2, PSA 81.71, QED 0.32
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccc3)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: DICCUAPYFRVYTO-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 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 427.5, ALogP 6.17, HBA 4, HBD 0, PSA 30.71, QED 0.37
Compound (SMILES): COc1cccc(-n2ncn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@@H]6[C@H]5CC[C@]34C)c2=O)c1
InChIKey: GNSCYBCYYRXYSM-WZGZVYKRSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 507.68, ALogP 4.63, HBA 7, HBD 1, PSA 86.35, QED 0.64
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)NCCCC#Cc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: IVOIFGRBXZVOFK-IFDNYZKCSA-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 810.91, ALogP 4.57, HBA 9, HBD 4, PSA 193.98, QED 0.07
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)[C@](C)(C2)C1=O.Cl
InChIKey: ZVRIXPRQZUZGOW-JMAPEOGHSA-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 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCCCCCC(F)(F)F
InChIKey: OQZQNAADOOJNAB-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 = 10 nM (pChEMBL 8)
Descriptors: MW 623.7, ALogP 7.4, HBA 9, HBD 2, PSA 134.61, QED 0.09
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(CO)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: ZRXPUNGLIHIMGZ-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 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 591.71, ALogP 6.17, HBA 9, HBD 2, PSA 120.6, QED 0.21
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCC2=C4C[C@H](O)C[C@]4(C)CC[C@]23C)c(C)n1
InChIKey: XNJLOTZTFPZEBB-LQGLAIQGSA-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 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.54, ALogP 5.29, HBA 4, HBD 2, PSA 58.04, QED 0.69
Compound (SMILES): Cc1nc(CN(C)C2=C(F)CCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: WMEHBBIQEDSPKV-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 382.49, ALogP 2.65, HBA 6, HBD 0, PSA 48.39, QED 0.81
Compound (SMILES): CCc1nc2ccccc2n1C(=O)c1ccc(C)cc1
InChIKey: GBYWNEDACZHSNS-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 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 264.33, ALogP 3.6, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCCCC#CC(F)(F)F
InChIKey: YJYQFJSDHHNEKQ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 619.67, ALogP 6.63, HBA 9, HBD 2, PSA 134.61, QED 0.08
Compound (SMILES): C=CC(=O)N(Cc1ccc(OC)cc1)c1ccccc1Cl
InChIKey: XDRNIXPBYXAPIY-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 301.77, ALogP 4.07, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: ICRQWYMOVNYITA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 501.63, ALogP 4.39, HBA 7, HBD 3, PSA 90.99, QED 0.26
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCNc2ccccn2)CCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: BVWHRNNLXISVCS-KSQRGFQASA-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 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 501.55, ALogP -0.97, HBA 13, HBD 6, PSA 210.79, QED 0.17
Compound (SMILES): C[C@H]1CN2CC[C@@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCCCCN(C)C2=O
InChIKey: GDUUBHAPIWQHBR-CUBKFYFCSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 637.74, ALogP 5.5, HBA 9, HBD 1, PSA 130.06, QED 0.25
Compound (SMILES): Cn1ncn(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: LANQUSYRQVIVNS-HZAFORRWSA-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 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.58, ALogP 3.17, HBA 6, HBD 1, PSA 77.12, QED 0.82
Compound (SMILES): CC1(NC(=O)c2nc3ccc(Oc4ncc(F)cc4OCC(F)F)cn3n2)CS(=O)(=O)C1
InChIKey: CNMRCEYMHZRZBK-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.42, ALogP 1.62, HBA 9, HBD 1, PSA 124.78, QED 0.55
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3F)c2CF)cc1OCc1cccc(C#N)c1
InChIKey: KFJOBQBUNKXASY-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 555.63, ALogP 6.22, HBA 5, HBD 2, PSA 83.38, QED 0.19
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)cc1
InChIKey: LLTAGSMNLDRFNZ-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 564.56, ALogP 5.2, HBA 4, HBD 3, PSA 107.61, QED 0.36
Compound (SMILES): Cc1cc2c(c(O)c1-c1cc3c(nn1)N([C@@H]1CCCC[C@H]1O)CCO3)CCC2.O=C(O)C(F)(F)F
InChIKey: WVJBLRRKDFNQJG-JAXOOIEVSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 381.48, ALogP 3.15, HBA 6, HBD 2, PSA 78.71, QED 0.83
Compound (SMILES): COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2cc(=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: IOVHOTXLBXKXPD-VWLOTQADSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 547.01, ALogP 4.36, HBA 5, HBD 3, PSA 120.6, QED 0.3
Compound (SMILES): C[C@@H]1CN2CC[C@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCOCCCC2=O
InChIKey: COIZSQBUAOCLMK-PLNFTNRRSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 659.14, ALogP 5.25, HBA 10, HBD 1, PSA 136.05, QED 0.25
Compound (SMILES): C=C(CN1CCOCC1)c1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)ncn1
InChIKey: MGRAOTDXRNYSHM-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.6, ALogP 3.8, HBA 8, HBD 2, PSA 92.27, QED 0.45
Compound (SMILES): CCc1c(C#N)c(SC(C(N)=O)c2ccccc2)nc(N2CCC(CNCc3ccc(/C=C/C(=O)NO)cc3)CC2)c1C#N
InChIKey: ODDZJSGIPIWFAU-OUKQBFOZSA-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 609.76, ALogP 4.23, HBA 9, HBD 4, PSA 168.16, QED 0.1
Compound (SMILES): CNCCN(C)Cc1csc(-c2ccc(C(=N)N)cc2)n1
InChIKey: ASVUEWFUOIULEY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 303.44, ALogP 1.75, HBA 5, HBD 3, PSA 78.03, QED 0.54
Compound (SMILES): O=C(Cc1ccccn1)Nc1cccc(-c2cnc3cc(NC(=O)NCC4CCOCC4)ccc3c2)c1
InChIKey: QYCIJWZFOLMCER-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 = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 495.58, ALogP 5.03, HBA 5, HBD 3, PSA 105.24, QED 0.33
Compound (SMILES): CSc1ccc(CO)cc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C(F)(F)F)c1C#N
InChIKey: TVOVURZEKLBUJA-OKILXGFUSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 449.5, ALogP 3.59, HBA 7, HBD 3, PSA 84.21, QED 0.6
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)[C@@](c3ccccc3)(C2)C1=O.Cl
InChIKey: DNPQAYXCKLFGHV-GXUZKUJRSA-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 609.68, ALogP 3.21, HBA 8, HBD 2, PSA 116.58, QED 0.23
Compound (SMILES): CC1(NC(=O)c2nn3ccc(Oc4ncc(Cl)cc4OCC(F)(F)F)cc3c2F)CCS(=O)(=O)CC1
InChIKey: UQKJEWNHZYQLRZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from baculovirus infected Sf9 cell membrane using diolein/13C oleoyl-CoA as substrate by LC/MS/MS analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 550.92, ALogP 3.95, HBA 8, HBD 1, PSA 111.89, QED 0.46
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)CCl)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: CXZKGIKFDXCRPH-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 2224.01
Compound (SMILES): O=C(O)Cc1ccc(-c2cc(CO)cc(C(F)(F)F)c2)cc1
InChIKey: FEUAWKOTJGXNCU-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 310.27, ALogP 3.49, HBA 2, HBD 2, PSA 57.53, QED 0.91
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)F)cc4)ccc3c2)c1
InChIKey: IDAHAYFXMFWNAS-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 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 479.48, ALogP 5.84, HBA 5, HBD 2, PSA 81.71, QED 0.33
Compound (SMILES): N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O
InChIKey: QOVYHDHLFPKQQG-NDEPHWFRSA-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 649.85, ALogP 2.72, HBA 12, HBD 6, PSA 188.24, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: DCBGKZJLDJDWTF-LERHPAPTSA-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 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 1984.44
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(O)cc3)nc(-c3ncccn3)n2)c(O)c1
InChIKey: SLRNFRUKJNJOLS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human wildtype IDH1 extracted from Escherichia coli BL21 (DE3) cells using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.38, ALogP 3.69, HBA 7, HBD 2, PSA 101.25, QED 0.56
Compound (SMILES): COCC[C@@]12CC[C@@]3(C)C[C@H](O)CC3=C1CCc1cc(Nc3ncc(C)nc3C)ccc12
InChIKey: VYONIDBSOFHOHC-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 = 1501 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.6, ALogP 5.31, HBA 5, HBD 2, PSA 67.27, QED 0.63
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CNCCO)c1
InChIKey: RTYCCJZGQZAGKZ-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 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 515.56, ALogP 5.47, HBA 6, HBD 2, PSA 87.4, QED 0.24
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)c(F)c1F
InChIKey: OELALACNKRMDRC-HXUWFJFHSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 582.55, ALogP 5.34, HBA 4, HBD 3, PSA 107.61, QED 0.34
Compound (SMILES): OCCNCc1cccc(-c2nc3ccc(-c4ccccc4F)cc3o2)c1
InChIKey: DCFOALKPWSHSPT-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 362.4, ALogP 4.38, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(c3ccccc3)(C2)C1=O.Cl
InChIKey: DNPQAYXCKLFGHV-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 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 609.68, ALogP 3.21, HBA 8, HBD 2, PSA 116.58, QED 0.23
Compound (SMILES): FC(Cc1ccccc1)c1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: AXYRFCCVJGPYON-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 = 3825 nM (pChEMBL 5.420000076293945)
Descriptors: MW 348.38, ALogP 4.23, HBA 5, HBD 0, PSA 56.74, QED 0.52
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3F)c2CF)cc1OCc1cncc(C#N)c1
InChIKey: KBKWBSBQAYONSZ-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 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 556.61, ALogP 5.61, HBA 6, HBD 2, PSA 96.27, QED 0.21
Compound (SMILES): COc1ccc(Cl)c2sc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nc12
InChIKey: MXMWAAYULOXCOE-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 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 478.02, ALogP 5.44, HBA 5, HBD 0, PSA 45.67, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(C)=O)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](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](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: CHRYDSPFXVRTNK-VVDUTLSKSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Binding affinity to CM5 sensor chip immobilized N-terminal His tagged human SHIP2 Sam domain (1194 to 1258 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 1954.41
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(OC(F)(F)F)c5)c4=O)CC[C@@H]32)C1
InChIKey: FROQYTATRSGMLC-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 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 561.65, ALogP 5.52, HBA 7, HBD 1, PSA 86.35, QED 0.52
Compound (SMILES): C[C@H]1CN2CC[C@@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)CCCCC(F)(F)C2=O
InChIKey: YOJMECFZRCOHHH-WRVHCEFRSA-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 694.69, ALogP 6.55, HBA 9, HBD 1, PSA 126.82, QED 0.19
Compound (SMILES): CCc1c(C#N)c(SC(C(N)=O)c2ccccc2)nc(N2CCC(N)CC2)c1C#N
InChIKey: KNKHRZYILDZLRE-UHFFFAOYSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.54, ALogP 2.63, HBA 7, HBD 2, PSA 132.82, QED 0.69
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCC)C(=O)c2cc3ccccc3o2)cc1
InChIKey: BIPOYUGNRCKYMQ-BUHFOSPRSA-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 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.53, ALogP 4.53, HBA 4, HBD 2, PSA 74.58, QED 0.29
Compound (SMILES): COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccncc2)C(=O)Nc2cc(-c3cccc(Cl)c3F)[nH]n2)cc1
InChIKey: CDTWBWKVWKDRCJ-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 536.95, ALogP 4.42, HBA 6, HBD 4, PSA 138.1, QED 0.26
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@@H](CN(C)C)c2ccccc2)C3(C)C)cc1
InChIKey: VWSDWOYFAZHKHK-QFIPXVFZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MAT1 (unknown origin)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 517.63, ALogP 4.07, HBA 5, HBD 4, PSA 122.46, QED 0.36
Compound (SMILES): CN1C(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C(c3ccccc3)(C2)C1=O
InChIKey: IRKQLOCVTRWOQK-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 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 480.52, ALogP 3.5, HBA 5, HBD 2, PSA 94.88, QED 0.35
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccccc1C
InChIKey: ZNTSPDIICPDPPS-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 282.37, ALogP 3.76, HBA 4, HBD 0, PSA 34.89, QED 0.67