lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)c(F)c1)OCO3
InChIKey: WEWBRJVAHYBDGD-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 344.37, ALogP 3.62, HBA 6, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCC)C(=O)c2cc3ccccc3s2)cc1
InChIKey: GOZTVWNPSBEHIJ-BUHFOSPRSA-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 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.59, ALogP 5, HBA 4, HBD 2, PSA 61.44, QED 0.27
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccc3ccccc3c2)cc1
InChIKey: ZWQQEZCZBNYQDM-HTXNQAPBSA-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 = 362.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 530.72, ALogP 6.92, HBA 3, HBD 3, PSA 60.16, QED 0.09
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIKey: APGWGVCWLYVCSY-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 472.54, ALogP 3.73, HBA 6, HBD 1, PSA 71.47, QED 0.51
Compound (SMILES): C[C@H]1CN2CC[C@@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1cc(Cl)ccc13)CCOCCCC2=O
InChIKey: NLXCKGVUCDJWGF-KEBMUCTBSA-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 693.59, ALogP 5.91, HBA 10, HBD 1, PSA 136.05, QED 0.23
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc3c(cnn3C3CCCCO3)c2)cc1
InChIKey: DKXANRAASKYBGL-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 336.39, ALogP 4.03, HBA 4, HBD 1, PSA 64.35, QED 0.78
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: FINARNWWBUJRHQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,693 from kappa opioid receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 428.48, ALogP 5.56, HBA 5, HBD 0, PSA 43.6, QED 0.4
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)COCCCCC2=O
InChIKey: XSSFUESIVBIHPL-ROBHXDBVSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 674.71, ALogP 5.54, HBA 10, HBD 1, PSA 136.05, QED 0.24
Compound (SMILES): CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N2CCC(CNCc3ccc(/C=C/C(=O)NO)cc3)CC2)c1C#N
InChIKey: ODDZJSGIPIWFAU-SHPZBJSMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 609.76, ALogP 4.23, HBA 9, HBD 4, PSA 168.16, QED 0.1
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: HIRCZQRIKKQTKV-HSZRJFAPSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 546.57, ALogP 5.06, HBA 4, HBD 3, PSA 107.61, QED 0.4
Compound (SMILES): COc1cc(-c2ccc(CC(=O)O)cc2)cc(C(F)(F)F)c1
InChIKey: QZULKZINCHHUSH-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.27, ALogP 4.01, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccc(F)cc2)cc1
InChIKey: IBJAZZKAFRWATF-SAPNQHFASA-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 = 124.3 nM (pChEMBL 6.909999847412109)
Descriptors: MW 498.65, ALogP 5.9, HBA 3, HBD 3, PSA 60.16, QED 0.13
Compound (SMILES): O=C(O)CNc1nc(NCC(=O)O)nc(NNC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)NNc5nc(NCC(=O)O)nc(NCC(=O)O)n5)cc4)nc(Nc4ccc(C(=O)NNc5nc(NCC(=O)O)nc(NCC(=O)O)n5)cc4)n3)cc2)n1
InChIKey: WXMUXNHNFVCNMU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) by colorimetric assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1204.03
Compound (SMILES): CN(C)CC1CC(N(Cc2ccccc2)S(=O)(=O)c2cccc(Cl)c2)CCC1(O)c1cccc(O)c1.Cl
InChIKey: VIKUZDXSCIBYEO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H] DPDPE from rat delta-opioid receptor extracted from CHO cell membrane assessed as inhibition constant by liquid scintillation counting analysis
Measurement: Ki = 200.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 529.1, ALogP 4.85, HBA 5, HBD 2, PSA 81.08, QED 0.44
Compound (SMILES): N=C(NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1cccc(Br)c1
InChIKey: XQWOWQLEZNBVFC-NVQRDWNXSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human PRMT3 using H4-21peptide as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 537.44, ALogP 1.55, HBA 10, HBD 6, PSA 167.22, QED 0.14
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccccn2)cc1
InChIKey: HPVXFCIEASVVNK-FOCLMDBBSA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 481.64, ALogP 5.16, HBA 4, HBD 3, PSA 73.05, QED 0.15
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(C3CCCCC3)(C2)C1=O.Cl
InChIKey: UMQXBZMNSYXGEF-UHFFFAOYSA-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 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 615.73, ALogP 3.75, HBA 8, HBD 2, PSA 116.58, QED 0.29
Compound (SMILES): Cc1cc2c(cc1-c1ccc(CC(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: ARBREESDSAOWAV-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 336.48, ALogP 5.64, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): Cc1cccc2c1nc1n2[C@@H]2CCN(C[C@H]2C)C(=O)CCCCCC(F)(F)c2nc(c3oc4ccccc4c3n2)N2C[C@H](C[C@H]2C(=O)O)O1
InChIKey: CHLRQHOHKYWQLY-APAYAGTCSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 672.73, ALogP 6.61, HBA 9, HBD 1, PSA 126.82, QED 0.21
Compound (SMILES): CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)Cc2cccc(Br)c2)=C(C)C1=O
InChIKey: LQTXCWFNGKSECD-NUSPHQLESA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 in human MDA-MB-231 cells assessed as decrease in BAF155 methylation level incubated for 48 hrs by Western blot analysis
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 727.68, ALogP 3.77, HBA 12, HBD 3, PSA 173.76, QED 0.19
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C)c(F)c1
InChIKey: TZDOSFATLAYDHP-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 300.36, ALogP 3.89, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)[C@@](C)(C2)C1=O.Cl
InChIKey: ZVRIXPRQZUZGOW-XXIQNXCHSA-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(OC)C1
InChIKey: WCJVBXXJKAHJAY-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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 448.56, ALogP 4.15, HBA 5, HBD 0, PSA 51.24, QED 0.55
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)(C2CC2)C1
InChIKey: TUIRYRPRPHCOOR-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 474.6, ALogP 4.27, HBA 5, HBD 1, PSA 62.24, QED 0.56
Compound (SMILES): Cc1ncncc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: VKUBXLNVYQUCFV-NRSKXHDUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of progesterone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.61, ALogP 6.21, HBA 4, HBD 2, PSA 58.04, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)n2cnc3ccccc32)cc1
InChIKey: YLZMOQYZJDTTSR-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 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 236.27, ALogP 3.03, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCCNNC(=O)c1ccc(CN(Cc2ccccc2)C(=O)c2cc3ccccc3s2)cc1
InChIKey: DLCLIYSJPSHWCC-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 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 457.6, ALogP 5.39, HBA 4, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): CCCNNC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: DBWLJMSQVBCNCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DNTB reagent based Ellman's method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 498.65, ALogP 3.78, HBA 7, HBD 2, PSA 92.67, QED 0.31
Compound (SMILES): COc1ccc2c(N(C)[C@]3(C)CCO[C@H]3C)ncnc2c1OC
InChIKey: IPOISSAYJDJXIK-APPDUMDISA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (unknown origin)
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 317.39, ALogP 2.65, HBA 6, HBD 0, PSA 56.71, QED 0.86
Compound (SMILES): Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: DFZYMRBKXQWSTE-LGXAAPQCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at full length glucocorticoid receptor (unknown origin) assessed as inhibition of Fluormone GS Red binding to receptor incubated 2 hrs by fluorescence polarization assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 450.63, ALogP 6.81, HBA 3, HBD 2, PSA 45.15, QED 0.43
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CCC2c3ccccc3NC2C)CC2CC2)cc1
InChIKey: NOZAWVIIVSQXGC-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 = 268.2 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.6, ALogP 4.53, HBA 4, HBD 3, PSA 56.4, QED 0.37
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(Cc2ccccc2)C(=O)c2cc3ccccc3s2)cc1
InChIKey: VHCFIJXIGRGVTA-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 = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 483.64, ALogP 5.79, HBA 4, HBD 2, PSA 61.44, QED 0.17
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CCC)C(=O)c2cc3ccccc3s2)cc1
InChIKey: COKNVTJWQGSXKA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 409.56, ALogP 4.6, HBA 4, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc(CC(=O)O)cc2)c(C)c2c1CCCC2=O
InChIKey: VQQOJKVOGWVKSU-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.38, ALogP 4.12, HBA 2, HBD 1, PSA 54.37, QED 0.93
Compound (SMILES): Cn1c2ccccc2c2ccc(-c3ccc(CC(=O)O)cc3)cc21
InChIKey: NXWSNKXCIRNJEO-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.37, ALogP 4.63, HBA 2, HBD 1, PSA 42.23, QED 0.6
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC2(CC1)COC2
InChIKey: ZECBAHZJBRDQQI-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 488.63, ALogP 4.93, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC(F)(F)C1
InChIKey: NOTDZTKWAUWDBA-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 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.52, ALogP 4.6, HBA 5, HBD 0, PSA 51.24, QED 0.54
Compound (SMILES): Cn1c(OC[C@H]2CC[C@H](C(F)(F)F)CC2)nn2c(C3CCOCC3)ncc2c1=O
InChIKey: LNELWUPBSLZUIQ-MQMHXKEQSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Affinity Biochemical interaction: (inhibition of [3H]cGMP cleavage, scintillation proximity assay) EUB0002562a PDE1A
Measurement: IC50 = 97.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 414.43, ALogP 3.07, HBA 7, HBD 0, PSA 70.65, QED 0.77
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](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NDLKHPIQKAHCFE-NLCBWYDZSA-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 975.08, ALogP -3.7, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@@H](O)C1
InChIKey: NXNCRZFTWGFCTD-OAQYLSRUSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.54, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.63
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(O)ccc4n3Cc3ccc(C(=O)NO)cc3)C(c3cccs3)(C2)C1=O
InChIKey: CQQCHMBOWVFDKD-UHFFFAOYSA-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 502.55, ALogP 3.27, HBA 7, HBD 3, PSA 115.11, QED 0.29
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC2(CC1)COC2
InChIKey: LBZIIXAQPUBETD-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 490.6, ALogP 4.37, HBA 6, HBD 0, PSA 60.47, QED 0.52
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)C(F)(F)OCCCCC2=O
InChIKey: OKJAHVJQYYCGFA-PMYHVQSLSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 695.12, ALogP 6.15, HBA 10, HBD 1, PSA 136.05, QED 0.22
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCOCC1
InChIKey: LVEGBTKARZBXNO-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 450.54, ALogP 3.59, HBA 6, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(F)(F)F
InChIKey: WKIUMYIPRMAXGV-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.33, ALogP 4.79, HBA 2, HBD 1, PSA 46.53, QED 0.85
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: 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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 476.57, ALogP 3.72, HBA 6, HBD 1, PSA 71.47, QED 0.56
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1064.18
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 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 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCC)C(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: KOPIMVNBBONPGT-FMIVXFBMSA-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 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 452.99, ALogP 4.92, HBA 3, HBD 3, PSA 77.23, QED 0.23
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2)c1
InChIKey: ZOUQJQJVXDBXIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition and measured after 3.5 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.47, ALogP 6.14, HBA 5, HBD 2, PSA 81.71, QED 0.32
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 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 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
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 cGAS in human THP-1 cells using cGAMP as substrate incubated for 18 hrs by Lucia luciferase reporter based counter assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 637.74, ALogP 5.5, HBA 9, HBD 1, PSA 130.06, QED 0.25
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: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 564.56, ALogP 5.2, HBA 4, HBD 3, PSA 107.61, QED 0.36
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 cGAS in human THP-1 cells using cGAMP as substrate incubated for 18 hrs by Lucia luciferase reporter based counter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 659.14, ALogP 5.25, HBA 10, HBD 1, PSA 136.05, QED 0.25
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 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 = 315 nM (pChEMBL 6.5)
Descriptors: MW 609.68, ALogP 3.21, HBA 8, HBD 2, PSA 116.58, QED 0.23
Compound (SMILES): O=C(O)Cc1ccc(-c2cc(CO)cc(C(F)(F)F)c2)cc1
InChIKey: FEUAWKOTJGXNCU-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 310.27, ALogP 3.49, HBA 2, HBD 2, PSA 57.53, QED 0.91
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 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 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.38, ALogP 3.69, HBA 7, HBD 2, PSA 101.25, QED 0.56
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 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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 609.68, ALogP 3.21, HBA 8, HBD 2, PSA 116.58, QED 0.23
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 using cGAMP as substrate incubated for 18 hrs by Lucia luciferase reporter based counter assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 694.69, ALogP 6.55, HBA 9, HBD 1, PSA 126.82, QED 0.19
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCC)C(=O)c2cc3ccccc3o2)cc1
InChIKey: BIPOYUGNRCKYMQ-BUHFOSPRSA-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 = 9 nM (pChEMBL 8.050000190734863)
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 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 = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 480.52, ALogP 3.5, HBA 5, HBD 2, PSA 94.88, QED 0.35
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C#N)c3)s2)cc1Cl
InChIKey: XYMVIOWQRUWRTR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 384.89, ALogP 5.13, HBA 6, HBD 1, PSA 70.83, QED 0.64
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@@H]1CO
InChIKey: OFLSNCZGSYCOOF-JOCHJYFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: 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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 464.56, ALogP 3.72, HBA 6, HBD 1, PSA 71.47, QED 0.58
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-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.91, ALogP 4.88, HBA 3, HBD 1, PSA 55.56, QED 0.72
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCc2cccc(Br)c2)[C@@H](O)[C@H]1O
InChIKey: JGFTVBMOETWOQF-NVQRDWNXSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human NSD2 using nucleosomes as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.4, ALogP 1.31, HBA 10, HBD 4, PSA 131.34, QED 0.34
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)CC2CCC2)cc1
InChIKey: OBPIFZZWWPVGNI-FOCLMDBBSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
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 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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 418.59, ALogP 4.58, HBA 3, HBD 3, PSA 60.16, QED 0.24
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2cccc(Cl)c2F)cc1
InChIKey: HYGFRQVUCQWBPJ-FOCLMDBBSA-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 = 169.6 nM (pChEMBL 6.769999980926514)
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: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2 as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
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: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2 as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 444.52, ALogP 0.4, HBA 10, HBD 6, PSA 167.22, QED 0.17
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-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.47, ALogP 5.12, HBA 4, HBD 1, PSA 79.35, QED 0.63
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN(C)CCO
InChIKey: FSPMHBCVMHAFTN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: 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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.52, ALogP 3.19, HBA 6, HBD 1, PSA 71.47, QED 0.58
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin)
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 523.42, ALogP 1.16, HBA 10, HBD 6, PSA 167.22, QED 0.15
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: 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 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 692.51, ALogP -4.06, HBA 16, HBD 8, PSA 353.78, QED 0.07
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 biotinylated streptavidin-coated biosensor immobilized recombinant human 15N-labeled SHIP2 Sam domain (1194 to 1258 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1969.43
Compound (SMILES): N#Cc1cc(-c2ccc(CC(=O)O)cc2)cc(C(F)(F)F)c1
InChIKey: JJLADOUMOXFOAA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.25, ALogP 3.87, HBA 2, HBD 1, PSA 61.09, QED 0.94
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2cc(Cl)ccc2O)cc1
InChIKey: QXKKHHVEYVFRGJ-NTCAYCPXSA-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 = 135.6 nM (pChEMBL 6.869999885559082)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
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), 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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 432.56, ALogP 4.91, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)NNCCC)cc3)c2)CC1
InChIKey: DBADGOOZZBNCRM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using para-tyramine as substrate by Amplex Red fluorimetric assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 537.69, ALogP 2.54, HBA 8, HBD 2, PSA 95.91, QED 0.21
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), 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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.54, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.63
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), 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 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 434.54, ALogP 3.49, HBA 5, HBD 1, PSA 62.24, QED 0.65
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(OC)C1
InChIKey: VEQHVRMDPRCUAI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of purified recombinant human HDAC6 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 = 1.23 nM (pChEMBL 8.90999984741211)
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 IDH1 R132C mutant in human HT-1080 cells assessed as reduction in 2-HG level incubated for 48 hrs in presence of NAD+ by resazurin fluorescence dye based Sigma MAK320-1 assay kit analysis
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 446.55, ALogP 4.15, HBA 7, HBD 3, PSA 90.74, QED 0.49
Compound (SMILES): C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)NO)cc3)c2)CC1
InChIKey: GLTMLUZWBIWFLU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged full length human recombinant HDAC2 (1 to 488 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 5413 nM (pChEMBL 5.269999980926514)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp electrophysiology assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
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 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 282.37, ALogP 3.76, HBA 4, HBD 0, PSA 34.89, QED 0.67
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 dsDNA stimulated human Whole blood cell by measuring IFNalpha-2a production incubated for 60 mins followed by addition of double stranded DNA measured after 1350 mins by microplate reader assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 624.7, ALogP 5.58, HBA 10, HBD 1, PSA 136.05, QED 0.25
Compound (SMILES): O=C(NO)c1ccc(S(=O)(=O)n2ccc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: WKXOTOAMDAIXAM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged full length human recombinant HDAC2 (1 to 488 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1924 nM (pChEMBL 5.71999979019165)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp electrophysiology assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 452.53, ALogP 4.3, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)c(F)c1)OCO3
InChIKey: WEWBRJVAHYBDGD-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 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 344.37, ALogP 3.62, HBA 6, HBD 0, PSA 53.35, QED 0.66