lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(c2ccncc2NC(=O)c2ccnn3cc(C4CC4)nc23)CCO1
InChIKey: LXLVKFBRQINQCN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau 4R1N phosphorylation (unknown origin) at S396 residue transfected in human U2OS cells coexpressing GFP-tagged beta catenin incubated overnight by high content imaging assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.44, ALogP 2.48, HBA 7, HBD 1, PSA 84.65, QED 0.75
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: SLEHHVDVGRMINA-BRVVTCAVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by FRET-based assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1013.26
Compound (SMILES): CC(C)NC(=O)N1CC[C@@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1
InChIKey: OINGHOPGNMYCAB-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 assessed as phosphorylation FRET peptide substrate measured after 60 mins
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 479.93, ALogP 5.06, HBA 4, HBD 2, PSA 59.97, QED 0.64
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4cc(N5CCOCC5)ncn4)c3c2)Cn2nnnc2N1C
InChIKey: NTXUTSZEWZABTL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 473.5, ALogP 1.21, HBA 11, HBD 2, PSA 142.87, QED 0.44
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC[C@H]1CC[C@@H](NC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: ADDKZOUNFAZVBP-NVNZTLJMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 461.61, ALogP 4.29, HBA 5, HBD 3, PSA 96.27, QED 0.51
Compound (SMILES): C1=C(c2c[nH]c3ncccc23)CCN(CCCc2ccccc2)C1
InChIKey: IWLWNPOFKPUZCM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [H3]DTG from sigma 2 receptor (unknown origin) by competition binding assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 317.44, ALogP 4.28, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(C(=O)[C@H]2CCOC2)CCN31
InChIKey: HGHGNXYWUVTGMS-BPQIPLTHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome suspension using dextromethorphan substrate incubated for 30 mins by LC/MS analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 541.57, ALogP 4.63, HBA 7, HBD 1, PSA 79.82, QED 0.5
Compound (SMILES): Cc1cccc(-c2ncn(Cc3ccc(C(=O)NO)cc3)n2)c1
InChIKey: NKTFXUHLHFJQGO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 167.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 308.34, ALogP 2.42, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(O)cc(C(C)(C)C)c3)c2C)c1
InChIKey: VCYOISQAQAJKEN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 410.47, ALogP 3.85, HBA 7, HBD 2, PSA 98.5, QED 0.66
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccncc5)CC4)c3)n2)cn1
InChIKey: YJNJRWGHRGRQMS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.54, ALogP 4.79, HBA 7, HBD 0, PSA 77.17, QED 0.41
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC(C)C)C(N)=O)c2C#N)cc1
InChIKey: RFDQNAUJUJSGCI-XMMPIXPASA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 479.58, ALogP 5.55, HBA 6, HBD 2, PSA 113.92, QED 0.33
Compound (SMILES): Cc1cccc(CC(=O)N2CCC(O)(c3cccc(O)c3)C(CN(C)C)C2)c1
InChIKey: WHBLDBDWPGKTNZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 382.5, ALogP 2.54, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): CN(C)c1ccc2c(c1)C(=O)N(CCCCCCn1cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc31)C2=O
InChIKey: AWUMMCMIQCFPGU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 632.85, ALogP 7.41, HBA 6, HBD 0, PSA 58.02, QED 0.11
Compound (SMILES): Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)c1C(=O)NC(C)(C)C
InChIKey: XOIVOGIAUHZCBK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 528.53, ALogP 5.68, HBA 5, HBD 1, PSA 53.4, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(c2ccc3c(c2)CCCN3C(=O)c2ccco2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: CFDNWGZJRVWPQM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.82, ALogP 7.05, HBA 6, HBD 0, PSA 104.97, QED 0.23
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]c(C)c(C)c34)cc2)c1
InChIKey: ITIFIIJDFQEHNJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by ELISA analysis
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 387.44, ALogP 5.32, HBA 4, HBD 3, PSA 91.93, QED 0.44
Compound (SMILES): CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC)CC4)C3)n2)c1
InChIKey: OWCOTUVKROVONT-HXUWFJFHSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 in human RPMI-8226 cells assessed as reduction in SMB methylation incubated for 96 hrs by immunoblotting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 585.11, ALogP 4, HBA 10, HBD 2, PSA 126.08, QED 0.4
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1occc(=O)c1O
InChIKey: PHBHELQPDZPJEY-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.33, ALogP 2.94, HBA 4, HBD 2, PSA 79.54, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C/C(=N/Nc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: VHLMYGKIBYSFSH-ZHZULCJRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.38, ALogP 0.83, HBA 7, HBD 3, PSA 154.52, QED 0.65
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(F)c(F)c3)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: IHPNHLBHEBHRGJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 5.21, HBA 4, HBD 3, PSA 82.28, QED 0.37
Compound (SMILES): Nc1nccc(Sc2cnc3[nH]c(N4CCC5(CC4)Cc4ccccc4[C@H]5N)nc3n2)c1Cl
InChIKey: IHIKNAQWTTVBFU-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of SHP2 in human KYSE-520 cells assessed as inhibition of ERK phosphorylation incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 479.01, ALogP 3.98, HBA 8, HBD 3, PSA 122.63, QED 0.4
Compound (SMILES): CCC[C@@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C
InChIKey: UOXKTTLWMUQDFC-GOSISDBHSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 464.61, ALogP 6.01, HBA 6, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1)N1CCCC1
InChIKey: YYLHEIDJNAZEPK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 526.61, ALogP 3.54, HBA 6, HBD 1, PSA 85.43, QED 0.41
Compound (SMILES): CCCCCCNCC[C@H]1CCC[C@@H](c2ccccc2)O1
InChIKey: UCHGOISOQOFNHB-MOPGFXCFSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor expressed in rat liver membranes assessed as inhibition constant in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 289.46, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cnc2n1
InChIKey: JAGIAVJYFUFCRT-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.43, ALogP 2.7, HBA 5, HBD 2, PSA 84.34, QED 0.89
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2CCC[C@H]2CO)n1
InChIKey: WZCQVSWKOIATOS-AWEZNQCLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 494.5, ALogP 3.53, HBA 8, HBD 2, PSA 105.4, QED 0.42
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc4c(c3)CCO4)ccc21
InChIKey: MYNNSUWSPDQKON-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 424.48, ALogP 3.61, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WFPGMCDLBDDLAZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 12630 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.58, ALogP 4.52, HBA 4, HBD 3, PSA 70.39, QED 0.46
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: MWIXMEAIQGTQEO-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 520.46, ALogP 3.27, HBA 9, HBD 0, PSA 92.93, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NS(C)(=O)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: NPHRYTDSZLSLKK-DSITVLBTSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 demyristoylation activity using ETDKac as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 677, ALogP 2.43, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): Cc1ccc(C2=N[C@@H](CC(N)=O)c3onc(C)c3-c3ccccc32)cc1
InChIKey: HQHSNFWEOHFSRF-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 345.4, ALogP 3.73, HBA 4, HBD 1, PSA 81.48, QED 0.79
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C
InChIKey: KDGPZTGJUQTTCZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 450.58, ALogP 5.62, HBA 6, HBD 1, PSA 78.27, QED 0.45
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCCc3cc(NS(=O)(=O)c4cc(Cl)c(C)cc4OC)ccc32)cc1
InChIKey: NTLZTTBWUNDPID-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 529.01, ALogP 4.84, HBA 6, HBD 1, PSA 102.01, QED 0.46
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(Br)cc2)nc2cnccc12)C(=O)O
InChIKey: XOJFSQQOQGUZSK-OAHLLOKOSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 411.26, ALogP 4.21, HBA 5, HBD 2, PSA 98.9, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCCCO)c2C)c1
InChIKey: NQJAPDWXFVTAJM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 482.58, ALogP 4.29, HBA 8, HBD 2, PSA 107.73, QED 0.42
Compound (SMILES): Fc1cccc(Nc2nc(-c3nc(-c4ccc(Cl)cc4F)cs3)cs2)c1
InChIKey: BJFJMXZVBULEGH-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.88, ALogP 6.61, HBA 5, HBD 1, PSA 37.81, QED 0.41
Compound (SMILES): COc1ccnc(Nc2nn3c(SC)c(C#N)c(N)nc3c2C#N)c1
InChIKey: RMSJQJOHBDAMEL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 352.38, ALogP 1.92, HBA 10, HBD 2, PSA 137.94, QED 0.53
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nn12
InChIKey: JDZQHCQYJAHSCQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 283.33, ALogP 2.23, HBA 4, HBD 2, PSA 70.39, QED 0.76
Compound (SMILES): COCC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: BXYDJVPUNRVZON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin ) by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 417.51, ALogP 3.16, HBA 7, HBD 1, PSA 80.24, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4ccc(F)cc4)c4ncn(CC5CC5)c4n3)cc2)CC1
InChIKey: LJFQMLXQLHHSCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.57, ALogP 4.61, HBA 8, HBD 2, PSA 74.14, QED 0.41
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QRPRDXXCSGEGJN-OXSNBEAZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1405.7
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(NC(=O)[C@@H](N)Cc5ccccc5)c4)cc23)cc1
InChIKey: RKKBVXKJICHLRV-SANMLTNESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 545.6, ALogP 4.51, HBA 6, HBD 5, PSA 154.89, QED 0.17
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O
InChIKey: TZXGWOFUQYJXKR-YAAJFYFJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1290.52
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1ccc(F)cc1F
InChIKey: FIPKSKBSAVJROL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 322.32, ALogP 4.07, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
InChIKey: CDSNPCIXSRDFFK-FQDXRFNUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat small intestinal brush border membrane vesicles using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 315.36, ALogP -4.86, HBA 8, HBD 8, PSA 161.84, QED 0.22
Compound (SMILES): CC(C)(CC(=O)N1CCN(c2ccc(O)cn2)CC1)c1ccc(F)cc1
InChIKey: VPTKYDCIXVQHIL-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.43, ALogP 2.94, HBA 4, HBD 1, PSA 56.67, QED 0.91
Compound (SMILES): Cc1ncc(-c2nc3c(NC(C)C)nc(Nc4cnn(C5CC6(C5)CN(C)C6)c4)nc3cc2F)cn1
InChIKey: NYYOAOHKRVOFGH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 488.58, ALogP 3.96, HBA 10, HBD 2, PSA 109.57, QED 0.42
Compound (SMILES): O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3ncsc3c2)C1
InChIKey: HHROSVVAPDRMPX-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 444.56, ALogP 3.56, HBA 7, HBD 1, PSA 92.26, QED 0.52
Compound (SMILES): O=C1CCc2cc(NC(=O)c3scnc3-c3cccc(F)c3)ccc2N1
InChIKey: IQHDLMUVJQAUFD-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 in human WM266-4 cells incubated for 60 mins using BODIPY-aminoacetaldehyde as substrate in presence of ALDEFLUOR assay buffer by Hoechst 33342 staining based cell Insight fluorescent microscopic anlaysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 367.41, ALogP 4.09, HBA 4, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): Cc1cccc(Cl)c1Cc1c(Cl)n(Cc2cccc(Cl)c2)ccc1=O
InChIKey: BBNYAJQFXIRAFR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli DH5alpha FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 392.71, ALogP 5.76, HBA 2, HBD 0, PSA 22, QED 0.52
Compound (SMILES): O=C1Nc2ccc(Cl)c(F)c2[C@]2(CCN(c3cncc(C(=O)NCc4ccc(Cn5ccccc5=O)nc4)n3)C2)O1
InChIKey: DBUINHDABZZYNT-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human factor 11a using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 575.99, ALogP 3.47, HBA 9, HBD 2, PSA 131.34, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(CO)C[C@H]12
InChIKey: ASKACUUUNFXIND-QSEYIEQOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor assessed as inhibition constant
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.28, ALogP -1.32, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCCCCC3)c2n1
InChIKey: KNCHHBZFSUJQNC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.51, ALogP 2.54, HBA 7, HBD 2, PSA 102.06, QED 0.65
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C1=NOC(c2cc(C(=O)O)nn2C(C)C)C1
InChIKey: BXEIFHPPRWYTKS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells by steady-glo luciferase assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 595.48, ALogP 7.75, HBA 8, HBD 1, PSA 111.97, QED 0.21
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: BGZOWQGJIQJZCF-OZOJFGJPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.58, ALogP 4.44, HBA 5, HBD 2, PSA 93.73, QED 0.35
Compound (SMILES): CC(C)C(Nc1cnnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(C)(C)C
InChIKey: LPIMUOCXLJHHIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 415.93, ALogP 3.67, HBA 6, HBD 3, PSA 108.48, QED 0.57
Compound (SMILES): Cl.Cl.NCCC(=O)Nc1cc(F)cc(OC2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1
InChIKey: LGIMXVBKRNKUOT-ROPHLPQBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 552.69, ALogP 4.59, HBA 6, HBD 3, PSA 105.92, QED 0.42
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccccn5)CC4)c3)n2)cn1
InChIKey: XVVRRZYAUSJKMF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.54, ALogP 4.79, HBA 7, HBD 0, PSA 77.17, QED 0.41
Compound (SMILES): COc1ccnc(Nc2nn3c(SC)c(C#N)c(O)nc3c2C#N)c1
InChIKey: ZZHPMCXUYDLUON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by Enzyme immune assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.37, ALogP 2.05, HBA 10, HBD 2, PSA 132.15, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: GTBAQTKMASRCMG-RLHFQTHOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as fluorogenic substrate incubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 560.69, ALogP 2.23, HBA 7, HBD 4, PSA 151.93, QED 0.25
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)cc1
InChIKey: MSVZBBATVMKDKE-XMHGGMMESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) stably expressed in human MDA-MB-231 cells incubated for 48 hrs by Luciferase reporter assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 412.4, ALogP 4.76, HBA 4, HBD 1, PSA 100.75, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIKey: IHHZYAJUAFGRKM-OZOJFGJPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.48, ALogP 4.19, HBA 5, HBD 2, PSA 93.73, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O
InChIKey: DFSDBFJUWANYES-UBWKHRTASA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human MDM4 assessed as dissociation constant by FP assay
Measurement: Kd = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 2109.47
Compound (SMILES): CC[n+]1nn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: NJRBFUHPTKWWBE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Disruption of HIS-FLAG-tagged recombinant Leishmania infantum TryR dimerization expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 16 hrs by ELISA analysis
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 636.85, ALogP 5.44, HBA 7, HBD 2, PSA 102.18, QED 0.12
Compound (SMILES): COc1ccc(-n2nc3c4ccc(C(F)(F)F)cc4[nH]cc-3c2=O)cc1
InChIKey: PCMQRFVEVSSEOT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under less potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 359.31, ALogP 3.85, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COc1c(F)cccc1-n1ncc2c(-c3cnccc3C)ccnc21
InChIKey: JBSQMDYWCWBCSB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 4736 nM (pChEMBL 5.329999923706055)
Descriptors: MW 334.35, ALogP 3.94, HBA 5, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1)C(N)=O
InChIKey: RUKWPZGOHMNXLG-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 385.86, ALogP 2.56, HBA 5, HBD 2, PSA 94.94, QED 0.68
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@](C)(OC)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: QXPUAHZIVOSACH-ZAESVHBDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 500.61, ALogP 4.98, HBA 6, HBD 1, PSA 71.47, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: BGTJDAUVJGXIPX-XKTPZEMDSA-N
Target: Serine protease HTRA2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O43464
Assay: Inhibition of recombinant human HTRA2 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1215.35
Compound (SMILES): CC(O)(C/C=C/c1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: VFOXVDRHVYHLKJ-JXMROGBWSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.49, ALogP 4.86, HBA 3, HBD 2, PSA 60.77, QED 0.64
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIKey: INIFQDJYYWVCDK-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 3.72, HBA 6, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OC(C)(C)C(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: LTNPDFQEDQPSGC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 438.52, ALogP 5.05, HBA 5, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)cc2n1-c1cc(C(C)(C)O)ccn1
InChIKey: AULWOQPQUKPJMM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 470.58, ALogP 3.73, HBA 8, HBD 2, PSA 88.21, QED 0.42
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(N)cc3[C@]1(C)CCN2Cc1ccccc1
InChIKey: NHASLWXLZLGRMJ-GQWLDOHISA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant in presence of haloperidol measured for 120 mins by scintillation counting analysis
Measurement: Ki = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 306.45, ALogP 3.99, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): CCCCNNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: SKZFNTOJPSTVDI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 248.37, ALogP 3.02, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccccc3)cc2)n1C
InChIKey: WRGAQJJZQRWVPY-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.4, ALogP 3, HBA 4, HBD 2, PSA 71.33, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2cccs2)cc1
InChIKey: LYJVKDPTQSDYHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 342.07 nM (pChEMBL 6.46999979019165)
Descriptors: MW 417.94, ALogP 4.4, HBA 5, HBD 1, PSA 75.76, QED 0.68
Compound (SMILES): CC(=O)N1N=C(C)/C(=N\Nc2cccc(-c3nc4ccccc4s3)c2)C1=O
InChIKey: PAHNFYUFBODKIH-OQKWZONESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.43, ALogP 3.5, HBA 7, HBD 1, PSA 87.02, QED 0.71
Compound (SMILES): O=C(c1cccs1)c1sc(N2CCOCC2)nc1-c1ccc(F)cc1
InChIKey: GUAAZYJLTWGARQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 374.46, ALogP 4.08, HBA 6, HBD 0, PSA 42.43, QED 0.65
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2CN(C)C)c1
InChIKey: HJUOSQYVHLWTBU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 805.3 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.39, ALogP 3.84, HBA 4, HBD 1, PSA 53.01, QED 0.73
Compound (SMILES): CCCN(CCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: FAUOEZQOXBUMAX-QRRGNZNSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding by Perkin elmer analysis
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 534.83, ALogP 7.67, HBA 4, HBD 2, PSA 46.94, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)O)[C@H](C)O
InChIKey: FIGRCOORSPDJDL-HSEVSOEHSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to ACE2 (unknown origin) at 10 uM assessed as inhibition constant
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 3035.33
Compound (SMILES): CCCC[C@H](CCO)Nc1nc(N)nnc1OC
InChIKey: UYAIFZYFIXJEDE-MRVPVSSYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 255.32, ALogP 0.82, HBA 7, HBD 3, PSA 106.18, QED 0.63
Compound (SMILES): N#Cc1cn(-c2ccccc2)c2c(N3CCN(CCc4c[nH]c5ccccc45)CC3)ncnc12
InChIKey: AUYSDBKLMPCVQL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 447.55, ALogP 4.14, HBA 6, HBD 1, PSA 76.77, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3cncc3c(=O)[nH]2)cc1
InChIKey: SOKUIQBGUJNMGO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 267.33, ALogP 2.99, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): O=C(O)c1ccnc(CN2CCNCC2)c1
InChIKey: VRQYPXABZCTNAE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 221.26, ALogP 0.18, HBA 4, HBD 2, PSA 65.46, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: UZUJYNLQQVVLGQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 466.5, ALogP 4.44, HBA 5, HBD 4, PSA 116.34, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: LOJOEDJUUHXMEZ-DDESEPRVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin assessed as inhibition constant using Pyr-Arg-Thr-Lys-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 40 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1584
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(C(=O)N(C)C)ccc4n3)cn2)CC1
InChIKey: LBHMENCKRXLUJV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 450.55, ALogP 2.86, HBA 9, HBD 1, PSA 101.3, QED 0.61
Compound (SMILES): CC(C)C(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: YMFPHLPHMCPHTD-ZMBIFBSDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against recombinant human H1 receptor expressed in CHO cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.01, ALogP 3.88, HBA 5, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): CC#CCn1c(N2CCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN(C)C(=O)CCc3cc(Cl)c(Oc4ccncc4C(=O)N4CCN(C5CC5)c5ccccc54)cc3Cl)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: WPRGPSZOCHIVLO-DYVQZXGMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse DPP4
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 1316.35
Compound (SMILES): Cc1sc(-c2csc(Nc3cccc(F)c3)n2)nc1-c1ccncc1
InChIKey: RQVONYSISHGMBX-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 105.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 368.46, ALogP 5.52, HBA 6, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): CCOC(=O)[C@@H]1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: NECLHCRBSCDVPV-MRXNPFEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Binding affinity to CypD (unknown origin)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 460.49, ALogP 4.96, HBA 7, HBD 1, PSA 110.7, QED 0.42
Compound (SMILES): CN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(C4CCC4)c3)c2n1
InChIKey: OXJWXQVCCWDQJS-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (100 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 100 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.44, ALogP 1.75, HBA 7, HBD 1, PSA 95.83, QED 0.75
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(CN)cc3)c2)cc1
InChIKey: HZPZADBHSBTKBW-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant hexahistidine tagged human MT-SP1 (596 to 855 residues) expressed in Escherichia coli BL21 gold (DE3) cells using Boc-Leu-Arg-Arg-AMC as substrate by ITC analysis
Measurement: Kd = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.53, ALogP 5.26, HBA 6, HBD 4, PSA 129.6, QED 0.2
Compound (SMILES): N#Cc1cc2c(nc1N1CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC1)COC2=O
InChIKey: DFJGQSFXIYQUKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 440.48, ALogP 1.49, HBA 8, HBD 1, PSA 129.46, QED 0.69
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3noc4ccc(C)cc34)c(=O)c2cc1OC
InChIKey: QRMYHYZQUGJBBX-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 447.49, ALogP 4.08, HBA 7, HBD 0, PSA 86.8, QED 0.47