lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cc1ccc(-c2cc(CO)cc(C(F)(F)F)c2)cc1
InChIKey: FEUAWKOTJGXNCU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXR gamma transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 310.27, ALogP 3.49, HBA 2, HBD 2, PSA 57.53, QED 0.91
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 chemical shift perturbation for binding site W50 residue by measuring dissociation constant by NMR spectroscopy
Measurement: Kd = 41000 nM (pChEMBL 4.389999866485596)
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 IDH1 R132H mutant 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 = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 372.38, ALogP 3.69, HBA 7, HBD 2, PSA 101.25, QED 0.56
Compound (SMILES): OCCNCc1cccc(-c2nc3ccc(-c4ccccc4F)cc3o2)c1
InChIKey: DCFOALKPWSHSPT-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of purified recombinant human HDAC2 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 609.68, ALogP 3.21, HBA 8, HBD 2, PSA 116.58, QED 0.23
Compound (SMILES): COc1ccc(Cl)c2sc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nc12
InChIKey: MXMWAAYULOXCOE-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30519
Assay: Binding affinity to avi-tagged HO-2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 478.02, ALogP 5.44, HBA 5, HBD 0, PSA 45.67, QED 0.38
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: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO 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 manual patch assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
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 cGAS in human THP-1 cells expressed in baculovirus infected insect cells incubated for 18 hrs by Lucia luciferase reporter assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 human DNMT1 (350 to 1600 residues) extracted from Escherichia coli BL21 (DE3)-codon plus-RIL cells in presence of SAM and hemimethylated DNA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 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 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.53, ALogP 4.53, HBA 4, HBD 2, PSA 74.58, QED 0.29
Compound (SMILES): CN1C(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C(c3ccccc3)(C2)C1=O
InChIKey: IRKQLOCVTRWOQK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of purified recombinant human HDAC2 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 480.52, ALogP 3.5, HBA 5, HBD 2, PSA 94.88, QED 0.35
Compound (SMILES): C=CCSc1nc2ccccc2n1C(=O)c1ccc(C)cc1
InChIKey: AUGWXDZWHYFCTJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 308.41, ALogP 4.31, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): Brc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: CHVVUAOZHFXKDP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor tranfected in U2OS cells co-transfected with arrestin2-EFC assessed as induction of beta arrestin2 recruitment incubated for 90 mins by Synergy HT luminometer
Measurement: EC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 425.36, ALogP 5, HBA 5, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): Cc1c(-c2ccccc2F)ccc2nc(-c3cccc(CNCCO)c3)oc12
InChIKey: VRZKTNNTLGDUTH-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 376.43, ALogP 4.69, HBA 4, HBD 2, PSA 58.29, QED 0.48
Compound (SMILES): Cc1c(OCCCN2CC[C@@H](N)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: IXMVTEMAKKTFEA-RUZDIDTESA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 500.64, ALogP 4.35, HBA 7, HBD 3, PSA 96.78, QED 0.26
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C#N)c3)s2)cc1Cl
InChIKey: XYMVIOWQRUWRTR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 384.89, ALogP 5.13, HBA 6, HBD 1, PSA 70.83, QED 0.64
Compound (SMILES): CCC(C)(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
InChIKey: XGKIRSQMAWQLFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 320.39, ALogP 5.14, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@@H]1CO
InChIKey: OFLSNCZGSYCOOF-JOCHJYFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 464.56, ALogP 3.72, HBA 6, HBD 1, PSA 71.47, QED 0.58
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5nccs5)c4=O)CC[C@@H]32)C1
InChIKey: KOMQWBDSZPBRTP-ZKLYXDDBSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO 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 manual patch assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 484.67, ALogP 4.08, HBA 8, HBD 1, PSA 90.01, QED 0.71
Compound (SMILES): CNC(=O)Nc1ncc(-c2nc(-c3ccc(CN4CCN(S(C)(=O)=O)CC4)s3)nc(N3CCOCC3)n2)cn1
InChIKey: LYJJTMKJMIRDGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 574.69, ALogP 0.72, HBA 12, HBD 2, PSA 158.67, QED 0.41
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cccc(F)n5)c4=O)CC[C@@H]32)C1
InChIKey: HCJBEZIGIIZOPX-GGBAUQRKSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO 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 manual patch assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)n2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: SQKSGVYQLGJPER-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 304.27, ALogP 4.05, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Cc1ccc(CCc2nnc(-c3nccn3C)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: QELSWRRCAXJKAZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor tranfected in U2OS cells co-transfected with arrestin2-EFC assessed as induction of beta arrestin2 recruitment incubated for 90 mins by Synergy HT luminometer
Measurement: EC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 431.49, ALogP 4.9, HBA 6, HBD 0, PSA 48.53, QED 0.44
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@@H](C)c1ccc(Cl)cc1
InChIKey: UDCTXXDDIJLFNU-RRMPHLOHSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 in human SU-DHL-1 cells assessed as caspase-3/7 activation measured after 6 hrs by UPLC-MRM MS analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.91, ALogP 4.88, HBA 3, HBD 1, PSA 55.56, QED 0.72
Compound (SMILES): Brc1ccc2nc3c(n2c1)C1(CCCC1)Nc1ccccc1-3
InChIKey: XFXHDEFNJUUHGF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 10740 nM (pChEMBL 4.96999979019165)
Descriptors: MW 354.25, ALogP 4.96, HBA 3, HBD 1, PSA 29.33, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCc2cccc(Br)c2)[C@@H](O)[C@H]1O
InChIKey: JGFTVBMOETWOQF-NVQRDWNXSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Binding affinity to PRMT4 (140 to 480 residues) (unknown origin) assessed as dissociation constant by ITC method
Measurement: Kd = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 495.4, ALogP 1.31, HBA 10, HBD 4, PSA 131.34, QED 0.34
Compound (SMILES): Cc1c(-c2cccc(F)c2)ccc2nc(-c3cccc(CNCCO)c3)oc12
InChIKey: PKJGSTAOYZWSPD-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.43, ALogP 4.69, HBA 4, HBD 2, PSA 58.29, QED 0.48
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)CC2CCC2)cc1
InChIKey: OBPIFZZWWPVGNI-FOCLMDBBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 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 = 389.1 nM (pChEMBL 6.409999847412109)
Descriptors: MW 458.65, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CC)CCc2c(C)[nH]c3ccccc23)cc1
InChIKey: BWYRUFWWKHTZBX-CCEZHUSRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 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 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 418.59, ALogP 4.58, HBA 3, HBD 3, PSA 60.16, QED 0.24
Compound (SMILES): COc1cc(C(=O)n2c(SC)nc3ccccc32)ccc1C
InChIKey: YQMNIXIYTFNFAT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 312.39, ALogP 3.76, HBA 5, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCO
InChIKey: WKFNZAZXDQRSLN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 381.43, ALogP 3.25, HBA 5, HBD 1, PSA 68.23, QED 0.76
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@H](C)c1ccc(Cl)cc1
InChIKey: UDCTXXDDIJLFNU-FQELHTAISA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 in human SU-DHL-1 cells assessed as caspase-3/7 activation measured after 6 hrs by UPLC-MRM MS analysis
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.91, ALogP 4.88, HBA 3, HBD 1, PSA 55.56, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(-c2cccc(O)c2)s1
InChIKey: JSNXJEGUHHEHBB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.81, ALogP 5.03, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2cccc(Cl)c2F)cc1
InChIKey: HYGFRQVUCQWBPJ-FOCLMDBBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 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 = 656.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 533.09, ALogP 6.56, HBA 3, HBD 3, PSA 60.16, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCNC(=N)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: OQFRQLWUXSTHHK-KYLPPQTDSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using Histone H4 as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 824.97, ALogP -4.45, HBA 17, HBD 15, PSA 405.76, QED 0.03
Compound (SMILES): N=C(NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1
InChIKey: CBLOJJICRSGZRU-SCFUHWHPSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using Histone H4 as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.52, ALogP 0.4, HBA 10, HBD 6, PSA 167.22, QED 0.17
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)cc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: DZKQWZKHCZHIPK-MZOQIQKLSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO 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 manual patch assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.63, ALogP 4.9, HBA 6, HBD 1, PSA 77.12, QED 0.63
Compound (SMILES): Cc1c(OCCCN2CCC(C(=O)O)CC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: XYKAUDWAGCDYBC-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 543.66, ALogP 5.12, HBA 7, HBD 3, PSA 108.06, QED 0.21
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@@H](C)c1ccc(C(F)(F)F)c(C#N)c1
InChIKey: XUNQZBSJKCTTNE-RRMPHLOHSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 in human SU-DHL-1 cells assessed as caspase-3/7 activation measured after 6 hrs by UPLC-MRM MS analysis
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 443.47, ALogP 5.12, HBA 4, HBD 1, PSA 79.35, QED 0.63
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN(C)CCO
InChIKey: FSPMHBCVMHAFTN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 438.52, ALogP 3.19, HBA 6, HBD 1, PSA 71.47, QED 0.58
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: CTRQETLMZLXJHC-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 6.22, HBA 4, HBD 2, PSA 58.29, QED 0.3
Compound (SMILES): CCn1ncn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1=O
InChIKey: LIUDMHULSWPKBM-WLHRNOONSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO 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 manual patch assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.61, ALogP 3.65, HBA 6, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): N=C(NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1Br
InChIKey: DVZZYZNFLHFCPI-SCFUHWHPSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 523.42, ALogP 1.16, HBA 10, HBD 6, PSA 167.22, QED 0.15
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(C5CCCCC5)c4=O)CC[C@@H]32)C1
InChIKey: ZOYPQCVVZZWDEX-VMGXIZMZSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO 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 manual patch assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 483.7, ALogP 5.14, HBA 6, HBD 1, PSA 77.12, QED 0.64
Compound (SMILES): Clc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: UBVBZEJTFBJXMT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor tranfected in U2OS cells co-transfected with arrestin2-EFC assessed as induction of beta arrestin2 recruitment incubated for 90 mins by Synergy HT luminometer
Measurement: EC50 = 2871 nM (pChEMBL 5.539999961853027)
Descriptors: MW 380.9, ALogP 4.89, HBA 5, HBD 0, PSA 43.6, QED 0.48
Compound (SMILES): C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)NN)cc3)c2)CC1
InChIKey: XYYROHFZJGYLHN-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 495.61, ALogP 1.5, HBA 8, HBD 2, PSA 109.9, QED 0.15
Compound (SMILES): Cc1ccn2c3c(nc2c1)-c1ccccc1NC31CCCCC1
InChIKey: IBEGAYDBFPRYLR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 303.41, ALogP 4.89, HBA 3, HBD 1, PSA 29.33, QED 0.64
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3cccc(CNCCN(C)C)c3)oc12
InChIKey: CESAHSNLBSIVNQ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.51, ALogP 5.12, HBA 4, HBD 1, PSA 41.3, QED 0.45
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc(OCc4ccccc4)cc3)cc2c1=O
InChIKey: VKGFEYFUXMKAAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase activity by measuring multimerization of His-tagged integrase/FLAG-tagged integrase incubated for 3 hrs by fluorescence quenching based HTRF assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 509.53, ALogP 6.05, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): O=S(=O)(O)O[C@@H]1[C@@H](OP(O)(O)=S)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OP(O)(O)=S
InChIKey: AOTOFXDNEHMWSQ-JMVOWJSSSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Binding affinity to His6 tagged Clostridioides difficile Toxin B truncated cysteine protease domain (543 to 799 residues) extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant in presence of 10 mM Ca2+ by ITC method
Measurement: Kd = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 692.51, ALogP -4.06, HBA 16, HBD 8, PSA 353.78, QED 0.07
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(CC(F)(F)F)c4=O)CC[C@@H]32)C1
InChIKey: UEZIOGWCEPPMQK-HZAFORRWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO 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 manual patch assay
Measurement: EC50 = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 483.58, ALogP 4.2, HBA 6, HBD 1, PSA 77.12, QED 0.7
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](CO)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](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UUKLMOXPSYQXOU-CJTTUOQBSA-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 chemical shift perturbation for binding site W50 residue by measuring dissociation constant by NMR spectroscopy
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1969.43
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@H](C)c1ccc(C(F)(F)F)c(C#N)c1
InChIKey: XUNQZBSJKCTTNE-FQELHTAISA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 in human SU-DHL-1 cells assessed as caspase-3/7 activation measured after 6 hrs by UPLC-MRM MS analysis
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 443.47, ALogP 5.12, HBA 4, HBD 1, PSA 79.35, QED 0.63
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccsc1
InChIKey: ULSSGZFMEWVLBB-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 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 274.37, ALogP 3.51, HBA 5, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CCOC(=O)c1c(Cl)c2c(n1Cc1cccc(C)c1)-c1nc(NS(=O)(=O)c3ccccc3)ncc1CC2
InChIKey: RFQOTTDSGQXHLW-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 in presence of VX-809 followed by compound washout and measured after 30 mins of stimulation with forskolin/genistein by fluorescence microplate reader
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 537.04, ALogP 5.03, HBA 7, HBD 1, PSA 103.18, QED 0.33
Compound (SMILES): N#Cc1cc(-c2ccc(CC(=O)O)cc2)cc(C(F)(F)F)c1
InChIKey: JJLADOUMOXFOAA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXR gamma transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.25, ALogP 3.87, HBA 2, HBD 1, PSA 61.09, QED 0.94
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2ccc(C(=O)NN)cc2)c1
InChIKey: JUDFDZCQNLICNK-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 345.38, ALogP 1.49, HBA 6, HBD 2, PSA 103.42, QED 0.42
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: YJSRNTDUGXDIBX-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 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.79, ALogP 4.1, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: YIVRGGDHELCRKR-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 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 336.34, ALogP 4.47, HBA 4, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CC[C@@H](Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O.NC1CCCCC1
InChIKey: FUIMERQBVNAEDI-FSRHSHDFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.54
Compound (SMILES): CC(C)C(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
InChIKey: VYALNXIWBYSZNJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 320.39, ALogP 4.99, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2cc(Cl)ccc2O)cc1
InChIKey: QXKKHHVEYVFRGJ-NTCAYCPXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 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 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 531.1, ALogP 6.12, HBA 4, HBD 4, PSA 80.39, QED 0.1
Compound (SMILES): c1ccc(-c2n/c(=N/CCN3CCOCC3)sn2-c2ccccc2)cc1
InChIKey: DUDNZBPCJBAIFT-MRCUWXFGSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 366.49, ALogP 2.83, HBA 6, HBD 0, PSA 42.65, QED 0.7
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCCC1
InChIKey: HDMPXTPQWDZYGR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 432.56, ALogP 4.91, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): Cc1ccccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1C
InChIKey: HMVJQXSIAHMWRY-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 372.47, ALogP 4.86, HBA 4, HBD 2, PSA 58.29, QED 0.47
Compound (SMILES): C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)NNCCC)cc3)c2)CC1
InChIKey: DBADGOOZZBNCRM-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 preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 537.69, ALogP 2.54, HBA 8, HBD 2, PSA 95.91, QED 0.21
Compound (SMILES): Cc1c(-c2cccc(OCCCN3CCC(O)CC3)c2)ccc2nc(-c3cccc(CNCCO)c3)oc12
InChIKey: LHVNRZWCZHBDEF-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 515.65, ALogP 4.78, HBA 7, HBD 3, PSA 90.99, QED 0.25
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(C)(O)C1
InChIKey: MPGLURPNLSJTDY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 450.54, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.63
Compound (SMILES): OP(O)(=S)O[C@H]1[C@H](OP(O)(O)=S)[C@@H](OP(O)(O)=S)[C@H](OP(O)(O)=S)[C@@H](OP(O)(O)=S)[C@H]1OP(O)(O)=S
InChIKey: IVQDJHHHHBBFFR-GPIVLXJGSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Allosteric activation of Clostridioides difficile Toxin B assessed as induction of autoproteolysis measured after 3 hrs by Western blot based extent cleavage assay
Measurement: EC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 756.44, ALogP -2.43, HBA 12, HBD 12, PSA 298.14, QED 0.09
Compound (SMILES): Nc1ncc(-c2nc(-c3ccc(CN4CCOCC4)s3)nc(N3CCOCC3)n2)cn1
InChIKey: TXZRCBSHAADXIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 440.53, ALogP 1.31, HBA 11, HBD 1, PSA 115.41, QED 0.62
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(-c5ccc(F)cc5)c4=O)CC[C@@H]32)C1
InChIKey: CXMBKGRYPDGZJE-BYRLDAIPSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO 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 manual patch assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.64, ALogP 4.76, HBA 6, HBD 1, PSA 77.12, QED 0.66
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIKey: SWLJGRMKSGGLTR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 434.54, ALogP 3.49, HBA 5, HBD 1, PSA 62.24, QED 0.65
Compound (SMILES): C=CC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1
InChIKey: XTCLEDKBYUJACP-YLJYHZDGSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 in human SU-DHL-1 cells assessed as caspase-3/7 activation measured after 6 hrs by UPLC-MRM MS analysis
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 404.43, ALogP 4.68, HBA 3, HBD 1, PSA 55.56, QED 0.71
Compound (SMILES): O=C(O)Cc1ccc(-c2cc(C(F)(F)F)c3[nH]ncc3c2)cc1
InChIKey: JQTYVNXWEIJCKZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXR beta transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.27, ALogP 3.88, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): C=CC(=O)N(Cc1ccc(Cl)cc1)c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1
InChIKey: RCIGCKKIWRZXFW-YLJYHZDGSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 in human SU-DHL-1 cells assessed as caspase-3/7 activation measured after 6 hrs by UPLC-MRM MS analysis
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 370.88, ALogP 4.32, HBA 3, HBD 1, PSA 55.56, QED 0.77
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)c2cc3ccccc3s2)cc1
InChIKey: HNHCVUGOAWWBQB-WUKNDPDISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 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 = 106.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 550.73, ALogP 6.62, HBA 4, HBD 3, PSA 77.23, QED 0.1
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: BNRRLEIKSJOSQJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERR-beta (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 329.81, ALogP 5.03, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CC(=O)c1cc(-c2ccc(CC(=O)O)cc2)cc(C(F)(F)F)c1
InChIKey: QAVVAUOBRVKZHY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXR beta transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 322.28, ALogP 4.2, HBA 2, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC(=O)[C@@H](CCCCNC(N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QDTBNMBZXZYNQR-NPWJKDSHSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) overexpressing human MCF7 cells by flow cytometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1018.2
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(OC)C1
InChIKey: VEQHVRMDPRCUAI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) using MCH peptide as substrate assessed as decrease in Ca2+ influx incubated for 140 mins by FLIPR assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 450.54, ALogP 3.59, HBA 6, HBD 0, PSA 60.47, QED 0.55
Compound (SMILES): CN1C(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)[C@@](c3ccccc3)(C2)C1=O
InChIKey: IRKQLOCVTRWOQK-NDEPHWFRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of purified recombinant human HDAC3 assessed as inhibition constant using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence microplate reader
Measurement: Ki = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 480.52, ALogP 3.5, HBA 5, HBD 2, PSA 94.88, QED 0.35
Compound (SMILES): COc1cc(O)c(-c2cc(-c3ccc(O)cc3)nc(N3CCNCC3)n2)cc1CC=C(C)C
InChIKey: IWVDDNCSSVGRAH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132C mutant 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 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 446.55, ALogP 4.15, HBA 7, HBD 3, PSA 90.74, QED 0.49
Compound (SMILES): O=C(O)Cc1ccc(-c2cc(F)cc(C(F)(F)F)c2)cc1
InChIKey: VFWVBJRVWMXZHO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXR beta transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 298.24, ALogP 4.14, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CCC)CCC2c3ccccc3NC2C)cc1
InChIKey: NESVPAJHEDLVDV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 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 = 171.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 408.59, ALogP 4.53, HBA 4, HBD 3, PSA 56.4, QED 0.38
Compound (SMILES): O=S(=O)(O)O[C@H]1[C@H](OP(O)(O)=S)[C@H](OS(=O)(=O)O)[C@H](OP(O)(O)=S)[C@@H](OS(=O)(=O)O)[C@@H]1OP(O)(O)=S
InChIKey: WCLOAHSDYNCIIG-ITGDANNXSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Allosteric activation of Clostridioides difficile Toxin B assessed as induction of autoproteolysis measured after 3 hrs by Western blot based extent cleavage assay
Measurement: EC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 708.49, ALogP -3.65, HBA 15, HBD 9, PSA 339.87, QED 0.07
Compound (SMILES): CCOc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(F)(F)F
InChIKey: HMWMMKXREPMCGY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXR beta transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 324.3, ALogP 4.4, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)NO)cc3)c2)CC1
InChIKey: GLTMLUZWBIWFLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 1 hr by Microbeta plate reader analysis
Measurement: Ki = 6376 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.59, ALogP 2.02, HBA 8, HBD 2, PSA 104.11, QED 0.2
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@H]1CO
InChIKey: OFLSNCZGSYCOOF-QFIPXVFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) using MCH peptide as substrate assessed as decrease in Ca2+ influx incubated for 140 mins by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 464.56, ALogP 3.72, HBA 6, HBD 1, PSA 71.47, QED 0.58
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C)cc1
InChIKey: JFRAKXWYJYLJOU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated 1 hr in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 282.37, ALogP 3.76, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): NC(=O)c1cc2ncnc(N3[C@@H]4CC[C@H]3CN(C(=O)Nc3ccc(C(F)(F)F)cc3)C4)c2s1
InChIKey: AZWUHEDTRIRBNH-OKILXGFUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 using Fluor de lys as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 476.48, ALogP 3.69, HBA 6, HBD 2, PSA 104.45, QED 0.6
Compound (SMILES): C[C@@H]1CN2CC[C@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCCCCOC2=O
InChIKey: VQRWOAKIGDWWNQ-FAWCNTJRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells using cGAMP as substrate incubated for 18 hrs by Lucia luciferase reporter based counter assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 624.7, ALogP 5.58, HBA 10, HBD 1, PSA 136.05, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)cc1
InChIKey: ITIDBHVMJFRKLK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXR beta transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.24, ALogP 5.02, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): O=C(NO)c1ccc(S(=O)(=O)n2ccc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: WKXOTOAMDAIXAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 1 hr by Microbeta plate reader analysis
Measurement: Ki = 3392 nM (pChEMBL 5.46999979019165)
Descriptors: MW 457.55, ALogP 3.25, HBA 7, HBD 2, PSA 100.87, QED 0.31
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@H](F)C1
InChIKey: MHMJMMVEKXJVCO-FQEVSTJZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) using MCH peptide as substrate assessed as decrease in Ca2+ influx incubated for 140 mins by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.53, ALogP 4.3, HBA 5, HBD 0, PSA 51.24, QED 0.57