lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2nccs2)cc1C(F)(F)F
InChIKey: BQVUGDJSXAXLEA-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 = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.47, ALogP 4.96, HBA 6, HBD 0, PSA 56.49, QED 0.43
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 PABP1 methylation level incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 727.68, ALogP 3.77, HBA 12, HBD 3, PSA 173.76, QED 0.19
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccccc1
InChIKey: QPUJGGQTYJYUSI-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 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 268.34, ALogP 3.45, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C)c(F)c1
InChIKey: TZDOSFATLAYDHP-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 = 87.1 nM (pChEMBL 7.059999942779541)
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 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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
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(N)c5)c4=O)CC[C@@H]32)C1
InChIKey: JWAOKGDMIYMDMA-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 492.66, ALogP 4.21, HBA 7, HBD 2, PSA 103.14, QED 0.62
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NCc1ccc(C(F)(F)F)cc1
InChIKey: LJLGNPSPXNZOCN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST tagged PPARgamma LBD (unknown origin) preincubated in shaker for 30 sec followed by incubation for additional 4 hrs at room temperature by LanthaScreen TR-FRET competitive binding assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 469.42, ALogP 4.88, HBA 5, HBD 2, PSA 88.77, QED 0.42
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), 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 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 448.56, ALogP 4.15, HBA 5, HBD 0, PSA 51.24, QED 0.55
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(-c5cncc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: FFYVMCYDGLONRF-WKJSGNJJSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.69
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), 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 = 0.79 nM (pChEMBL 9.100000381469727)
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: 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 = 100 nM (pChEMBL 7)
Descriptors: MW 451.61, ALogP 6.21, HBA 4, HBD 2, PSA 58.04, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4cnc(N)nc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: SMTGCTTVNRMZKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 517.64, ALogP 0.55, HBA 12, HBD 1, PSA 143.56, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc(OC3CCNCC3)cc2)s1
InChIKey: MSDIIDNLPGLLLA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells by FLIPR tetra high-throughput cellular screening system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.5, ALogP 4.8, HBA 4, HBD 2, PSA 50.36, QED 0.67
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 = 6660 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 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 = 943.4 nM (pChEMBL 6.03000020980835)
Descriptors: MW 457.6, ALogP 5.39, HBA 4, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): Cc1c(OCCCN2CC[C@H](C(=O)O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: XYZPYOTUOMZULI-VWLOTQADSA-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 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 529.64, ALogP 4.73, HBA 7, HBD 3, PSA 108.06, QED 0.23
Compound (SMILES): CCCNNC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: DBWLJMSQVBCNCC-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 498.65, ALogP 3.78, HBA 7, HBD 2, PSA 92.67, QED 0.31
Compound (SMILES): CSc1nc2cc(C#N)ccc2n1C(=O)c1ccc(C)c(F)c1
InChIKey: BXYHUTCLXNNXEV-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.37, ALogP 3.77, HBA 5, HBD 0, PSA 58.68, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](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](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZBVIMGVEJPNXAE-HMDCEGGCSA-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1946.39
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nnn(-c5cccc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: CBCGKHUGXVDOST-WKJSGNJJSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.69
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 317.39, ALogP 2.65, HBA 6, HBD 0, PSA 56.71, QED 0.86
Compound (SMILES): COc1cccc(Sc2ncc(C(=O)O)cc2N)c1
InChIKey: MESYKGQIEHKKDJ-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Non-competitive inhibition of porcine pancreas alpha-amylase
Measurement: Ki = 81900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 276.32, ALogP 2.52, HBA 5, HBD 2, PSA 85.44, QED 0.89
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 human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 450.63, ALogP 6.81, HBA 3, HBD 2, PSA 45.15, QED 0.43
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(CC5CC5)c4=O)CC[C@@H]32)C1
InChIKey: FMJPDVAENJAGJI-KBPGHLADSA-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 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 455.64, ALogP 4.04, HBA 6, HBD 1, PSA 77.12, QED 0.73
Compound (SMILES): c1ccc2c(c1)NC1(CCCCC1)c1c-2nc2ccccn12
InChIKey: FEXDZSUXONWCHY-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 = 19830 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.38, ALogP 4.59, HBA 3, HBD 1, PSA 29.33, QED 0.66
Compound (SMILES): C=CC(=O)N(Cc1ccc(C(F)(F)F)c(C#N)c1)c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1
InChIKey: PTRAVKRZRZUTQE-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 429.44, ALogP 4.55, HBA 4, HBD 1, PSA 79.35, QED 0.68
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2ccccn2)cc1C(F)(F)F
InChIKey: MEWSKCCSTMCMKT-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 = 8122 nM (pChEMBL 5.090000152587891)
Descriptors: MW 423.44, ALogP 4.9, HBA 5, HBD 0, PSA 56.49, QED 0.44
Compound (SMILES): NNC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: ZJDCLYFDPYCDFQ-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 456.57, ALogP 2.74, HBA 7, HBD 2, PSA 106.66, QED 0.23
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2ccccc2)cc1C(F)(F)F
InChIKey: NLOFOABFUQDQFY-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 = 6744 nM (pChEMBL 5.170000076293945)
Descriptors: MW 422.45, ALogP 5.5, HBA 4, HBD 0, PSA 43.6, QED 0.41
Compound (SMILES): CC[C@](C)(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O.NC1CCCCC1
InChIKey: UCGLLZIGMPDLDX-BOXHHOBZSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.57
Compound (SMILES): Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1C
InChIKey: IAPVCRPHRMNQRL-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 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 515.65, ALogP 4.7, HBA 7, HBD 3, PSA 90.99, QED 0.25
Compound (SMILES): CC[C@@](C)(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O.NC1CCCCC1
InChIKey: UCGLLZIGMPDLDX-ZMBIFBSDSA-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 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 419.57
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CCC2c3ccccc3NC2C)CC2CC2)cc1
InChIKey: NOZAWVIIVSQXGC-UHFFFAOYSA-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 = 1081 nM (pChEMBL 5.96999979019165)
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 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 = 2180 nM (pChEMBL 5.659999847412109)
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 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 = 290.1 nM (pChEMBL 6.539999961853027)
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-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 308.38, ALogP 4.12, HBA 2, HBD 1, PSA 54.37, QED 0.93
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OCc4ccccc4)ccc32)cc1
InChIKey: KKAWPXSGKMTDMD-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 497.58, ALogP 5.29, HBA 6, HBD 2, PSA 103.42, QED 0.3
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3cccc(CNCCO)c3)oc12
InChIKey: PKPHQCBSFICVLB-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 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 358.44, ALogP 4.55, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ncccn3)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: BCMDYAAAEQEEDO-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 = 2221 nM (pChEMBL 5.650000095367432)
Descriptors: MW 429.47, ALogP 4.96, HBA 6, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): Cc1c(OCCCN2CCC(CO)CC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: VBSZDMKTGXMLTD-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 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 529.68, ALogP 5.03, HBA 7, HBD 3, PSA 90.99, QED 0.22
Compound (SMILES): Cn1c2ccccc2c2ccc(-c3ccc(CC(=O)O)cc3)cc21
InChIKey: NXWSNKXCIRNJEO-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 315.37, ALogP 4.63, HBA 2, HBD 1, PSA 42.23, QED 0.6
Compound (SMILES): CSc1nc2ccc(C#N)cc2n1C(=O)c1ccc(C)c(F)c1
InChIKey: HEBARKHAVGHRGM-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.37, ALogP 3.77, HBA 5, HBD 0, PSA 58.68, QED 0.67
Compound (SMILES): CC(Oc1ccc(-c2cccc3ccccc23)cc1)(C(=O)O)c1ccccc1
InChIKey: RACIWMNCWUXKGH-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 368.43, ALogP 5.89, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): CCc1ccc(C(=O)n2c(SC)nc3ccccc32)cc1
InChIKey: DVWMRBUDFBEIPF-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 296.4, ALogP 4.01, HBA 4, HBD 0, PSA 34.89, QED 0.68
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), 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 = 0.69 nM (pChEMBL 9.15999984741211)
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), 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 = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 470.52, ALogP 4.6, HBA 5, HBD 0, PSA 51.24, QED 0.54
Compound (SMILES): Cc1c(OCCCN2CCOCC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1C
InChIKey: ZYVNCLMJFXTQDM-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 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 515.65, ALogP 4.96, HBA 7, HBD 2, PSA 79.99, QED 0.27
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2cccc3ccccc23)cc1
InChIKey: UDWUKDKWHIAYOW-DEOSSOPVSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 368.43, ALogP 5.58, HBA 2, HBD 1, PSA 46.53, QED 0.48
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 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (unknown origin)
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
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: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 125I-CXCL12 from CXCR4 in human CCRF-CEM cells measured after 1 hr by competitive binding assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 975.08, ALogP -3.7, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): CSc1nc2cc(F)ccc2n1C(=O)c1ccc(C)cc1
InChIKey: GBNWEPOLUKMFKD-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 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 300.36, ALogP 3.89, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): Cc1c(OCCCN2CCOCC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: UXOLLQSZRCMQQH-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 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 501.63, ALogP 4.65, HBA 7, HBD 2, PSA 79.99, QED 0.29
Compound (SMILES): Fc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: KPJJWAOCNUWQMZ-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 = 2637 nM (pChEMBL 5.579999923706055)
Descriptors: MW 364.45, ALogP 4.37, HBA 5, HBD 0, PSA 43.6, QED 0.51
Compound (SMILES): Cc1ccccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: KYFVIGSDLCCUQF-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.44, ALogP 4.55, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccccc2OC2CCNCC2)s1
InChIKey: SCURJBBRMBNFML-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells by FLIPR tetra high-throughput cellular screening system
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 378.5, ALogP 4.8, HBA 4, HBD 2, PSA 50.36, QED 0.67
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), 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 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 450.54, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.63
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-GBKPYZKPSA-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 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 708.49, ALogP -3.65, HBA 15, HBD 9, PSA 339.87, QED 0.07
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(C(=O)O)cn2)cc1
InChIKey: GKHIQBWDOLLVGN-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Non-competitive inhibition of porcine pancreas alpha-amylase
Measurement: Ki = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 257.25, ALogP 2.77, HBA 4, HBD 1, PSA 76.49, QED 0.85
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(O)ccc4n3Cc3ccc(C(=O)NO)cc3)C(c3cccs3)(C2)C1=O
InChIKey: CQQCHMBOWVFDKD-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 502.55, ALogP 3.27, HBA 7, HBD 3, PSA 115.11, QED 0.29
Compound (SMILES): C[C@@H](Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
InChIKey: FCMNFGHUNVXXEJ-CYBMUJFWSA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 292.33, ALogP 4.36, HBA 2, HBD 1, PSA 46.53, QED 0.78
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), 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 = 0.63 nM (pChEMBL 9.199999809265137)
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 expressed in baculovirus infected insect cells incubated for 18 hrs by Lucia luciferase reporter assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
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), 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 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 450.54, ALogP 3.59, HBA 6, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): CSc1nc2cc(Cl)ccc2n1C(=O)c1ccc(C)cc1
InChIKey: IIDXKKYXSYZYTM-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 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 316.81, ALogP 4.41, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): O=C(Nc1cccc(CCc2nc3ccccc3n2-c2ccccc2)c1)c1cnccn1
InChIKey: PZGWKXHWYPZALZ-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.49, ALogP 4.85, HBA 5, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(F)(F)F
InChIKey: WKIUMYIPRMAXGV-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 = 3400 nM (pChEMBL 5.46999979019165)
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), 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 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 476.57, ALogP 3.72, HBA 6, HBD 1, PSA 71.47, QED 0.56
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cccc(F)c5F)c4=O)CC[C@@H]32)C1
InChIKey: IMFQQOUSYNTLGA-VCFIOCNHSA-N
Target: 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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 513.63, ALogP 4.9, HBA 6, HBD 1, PSA 77.12, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)NCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HYBBMQMIAHHFTA-VYAVQXPXSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
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 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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YYQCSACIWANXJP-LXWZPLCDSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Binding affinity to recombinant human 15N-labeled SHIP2 Sam domain (1194 to 1258 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as chemical shift perturbation for binding site W50 residue by measuring dissociation constant by NMR spectroscopy
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 2045.53
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCC)C(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: KOPIMVNBBONPGT-FMIVXFBMSA-N
Target: Histone deacetylase 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 = 291.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 452.99, ALogP 4.92, HBA 3, HBD 3, PSA 77.23, QED 0.23
Compound (SMILES): CCOC(=O)c1c(Br)c2c(n1Cc1cccc(Br)c1)-c1nc(NS(=O)(=O)c3ccccc3)ncc1CC2
InChIKey: SAGMBRPVXMGZHK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing halide-sensitive yellow fluorescent protein assessed as increase in iodide influx preincubated with compound for 24 hrs 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 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 646.36, ALogP 5.59, HBA 7, HBD 1, PSA 103.18, QED 0.26
Compound (SMILES): COc1cc2nc(SC)n(C(=O)c3ccc(C)cc3)c2cc1OC
InChIKey: WLRCFEPLHPXUAC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 342.42, ALogP 3.77, HBA 6, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): COc1ccc(C(=O)n2c(SC)nc3ccccc32)cc1OC
InChIKey: MSFBUYKNJPZORW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.39, ALogP 3.46, HBA 6, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1C(F)(F)F
InChIKey: QVXWCBMHBVVHLG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at 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 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 423.44, ALogP 4.9, HBA 5, HBD 0, PSA 56.49, QED 0.44
Compound (SMILES): Cc1c(OCCCN2CCC(N)CC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: QRWUNSAXMWFWJE-UHFFFAOYSA-N
Target: 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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 514.67, ALogP 4.74, HBA 7, HBD 3, PSA 96.78, QED 0.25
Compound (SMILES): Cc1c(-c2ccc(CNCCO)cc2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: WVHAWOKEASDOCV-UHFFFAOYSA-N
Target: 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 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 507.63, ALogP 5.3, HBA 6, HBD 4, PSA 90.55, QED 0.18
Compound (SMILES): CCCN(CCC)NC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OC)ccc32)cc1
InChIKey: YZNKLAHTJOHJDO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.54, ALogP 3.65, HBA 6, HBD 1, PSA 80.64, QED 0.53
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2)c1
InChIKey: ZOUQJQJVXDBXIY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin 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): COc1cccc(-n2ncn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@@H]6[C@H]5CC[C@]34C)c2=O)c1
InChIKey: GNSCYBCYYRXYSM-WZGZVYKRSA-N
Target: 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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 507.68, ALogP 4.63, HBA 7, HBD 1, PSA 86.35, QED 0.64
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 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 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
Compound (SMILES): CCc1nc2ccccc2n1C(=O)c1ccc(C)cc1
InChIKey: GBYWNEDACZHSNS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 264.33, ALogP 3.6, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: ICRQWYMOVNYITA-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 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 501.63, ALogP 4.39, HBA 7, HBD 3, PSA 90.99, QED 0.26
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 expressed in baculovirus infected insect cells incubated for 18 hrs by Lucia luciferase reporter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 637.74, ALogP 5.5, HBA 9, HBD 1, PSA 130.06, QED 0.25
Compound (SMILES): Cn1ncn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1=O
InChIKey: LANQUSYRQVIVNS-HZAFORRWSA-N
Target: 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 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.58, ALogP 3.17, HBA 6, HBD 1, PSA 77.12, QED 0.82
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)cc1
InChIKey: LLTAGSMNLDRFNZ-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: 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 = 0.63 nM (pChEMBL 9.199999809265137)
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 expressed in baculovirus infected insect cells incubated for 18 hrs by Lucia luciferase reporter assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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 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 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 609.68, ALogP 3.21, HBA 8, HBD 2, PSA 116.58, QED 0.23