lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2nc(C(C)(C)C)n(CCO)c2n1
InChIKey: PRIXPHJAVXIBHX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-p110alpha (unknown origin) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 412.5, ALogP 1.3, HBA 10, HBD 2, PSA 128.1, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)CCCCc2ccccc2)ccc1O
InChIKey: OKVCTOBWIAGOMR-ACCUITESSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human neutrophils assessed as reduction in 5-HETE formation preincubated for 5 mins followed by arachidonic acid and A23187 addition and measured after 5 mins by RP-HPLC analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.39, ALogP 4.4, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)cn2)cc1
InChIKey: AFRROEQBTYBDGI-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 59990 nM (pChEMBL 4.21999979019165)
Descriptors: MW 427.46, ALogP 5.91, HBA 5, HBD 1, PSA 106.22, QED 0.29
Compound (SMILES): CC1=C(C)S(=O)(=O)c2cc3c(Nc4ccc5scnc5c4)ncnc3cc21
InChIKey: GFXFJXVNTGIXAE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 394.48, ALogP 4.52, HBA 7, HBD 1, PSA 84.84, QED 0.54
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: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.47, ALogP 3.85, HBA 7, HBD 2, PSA 98.5, QED 0.66
Compound (SMILES): Cc1cc(O)c(C(=O)c2c(O)cc3c(c2O)C(=O)c2c(O)cc(C)cc2C3=O)c(C(=O)c2cc(O)c(O)cc2O)c1
InChIKey: YYMWBYGOXXQALD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation incubated for 24 hrs by ThioflavinT-dye based fluorescence analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 556.48, ALogP 3.48, HBA 11, HBD 7, PSA 209.89, QED 0.1
Compound (SMILES): O=C(NC1=NC2C(=O)NN=C(c3ccc(Br)cc3)C2S1)Nc1ccc(Cl)cc1
InChIKey: KOPMGQMVQVTVMD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 478.76, ALogP 3.6, HBA 5, HBD 3, PSA 94.95, QED 0.62
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccncc5)CC4)c3)n2)cn1
InChIKey: YJNJRWGHRGRQMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE 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 = 16840 nM (pChEMBL 4.769999980926514)
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 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
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: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 382.5, ALogP 2.54, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): CCCNc1ncc(-c2ccc(O)cc2)c(CC)c1-c1ccc(O)cc1
InChIKey: BLHBWWLCAURJNW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 5.21, HBA 4, HBD 3, PSA 65.38, QED 0.57
Compound (SMILES): CN(C)c1ccc2c(c1)C(=O)N(CCCCCCn1cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc31)C2=O
InChIKey: AWUMMCMIQCFPGU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 632.85, ALogP 7.41, HBA 6, HBD 0, PSA 58.02, QED 0.11
Compound (SMILES): COc1ccc(C2Cc3c(C)nc(N)nc3N([C@H]3CC[C@H](OCCO)CC3)C2=O)cn1
InChIKey: HRZNYBHPZPGNIR-IBOPQAGSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.51, ALogP 1.76, HBA 8, HBD 2, PSA 123.69, QED 0.71
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4ccccc4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: YZBJYMUOBKNFOH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 468.6, ALogP 5.69, HBA 6, HBD 1, PSA 59.51, QED 0.36
Compound (SMILES): Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)c1C(=O)NC(C)(C)C
InChIKey: XOIVOGIAUHZCBK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 528.53, ALogP 5.68, HBA 5, HBD 1, PSA 53.4, QED 0.43
Compound (SMILES): Cc1cc(OCc2ccc(C(=O)O)cc2)ccc1/C=C1\SC(=S)N(Cc2ccc(C(=O)O)cc2)C1=O
InChIKey: MCWSTFJBTNBUIO-QRVIBDJDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 519.6, ALogP 5.37, HBA 6, HBD 2, PSA 104.14, QED 0.3
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: HAYOOYQLSPXIPI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 470.47, ALogP 3.09, HBA 4, HBD 2, PSA 103.78, QED 0.68
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 TNF-alpha induced NF-kappaB 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): O=C(O)CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: QBWXPQWGIWHUQT-RYUDHWBXSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human IMR-32-ARE-Luc cells by Bright-Glo luciferase assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.3, ALogP 1, HBA 6, HBD 2, PSA 117.61, QED 0.71
Compound (SMILES): Oc1ccccc1-n1nc(-c2cc(O)c(O)c(O)c2)c2nc(-c3ccc(Cl)cc3)nnc21
InChIKey: DXBBTYFQSOWMCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.84, ALogP 4.02, HBA 9, HBD 4, PSA 137.41, QED 0.3
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NC(CC1CCCCC1)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: WJIGFJQAUZKEBQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 19370 nM (pChEMBL 4.710000038146973)
Descriptors: MW 495.55, ALogP 6.99, HBA 4, HBD 1, PSA 68.02, QED 0.38
Compound (SMILES): Cc1ccc(/C=C2\Oc3c(ccc4c3CCC(C)(C)O4)C2=O)o1
InChIKey: XSJPVULRHKDSHA-YBEGLDIGSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS expression in LPS-induced mouse RAW264.7 cells
Measurement: IC50 = 11910 nM (pChEMBL 4.920000076293945)
Descriptors: MW 310.35, ALogP 4.31, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(Cn2cnc3c(NC(=O)Cc4ccc(C(=O)O)cc4)cccc32)cc1
InChIKey: OXSRNEIEAFIWRY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at FXR-LBD-GST (unknown origin) by TR-FRET assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 441.53, ALogP 5.26, HBA 4, HBD 2, PSA 84.22, QED 0.43
Compound (SMILES): COc1ccc(OC(C)C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1
InChIKey: KDVUTHOMPYFSDW-IQHRTIQUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.55, ALogP 1.3, HBA 6, HBD 2, PSA 114.04, QED 0.53
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCC4)cc3)c2cc1C(N)=O
InChIKey: FBFXRBXZLVDCBT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 500.56, ALogP 4.28, HBA 8, HBD 3, PSA 133.39, QED 0.33
Compound (SMILES): O=C(Cc1cccc2ccccc12)O[C@H]1CNC[C@@H]1OC(=O)Cc1cccc2ccccc12
InChIKey: ATWKPWWBTFNYMB-UIOOFZCWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease assessed as inhibition constant
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.51, ALogP 4.21, HBA 5, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)CC1
InChIKey: HSPWOTAJJWOAKN-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 0.153 nM (pChEMBL 9.8100004196167)
Descriptors: MW 512.97, ALogP 4.89, HBA 7, HBD 1, PSA 85.81, QED 0.45
Compound (SMILES): O=c1c2cccc(-c3cccnc3)c2ccn1Cc1ccccc1
InChIKey: HWYFICUAQQIPRS-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 312.37, ALogP 4.11, HBA 3, HBD 0, PSA 34.89, QED 0.57
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 VEGFR2 (unknown origin) at 25 nM using Poly(Glu, Tyr) as substrate by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 387.44, ALogP 5.32, HBA 4, HBD 3, PSA 91.93, QED 0.44
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(NC)c1-c1ccc(O)cc1
InChIKey: HFMSVLZGAADKCN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 320.39, ALogP 4.43, HBA 4, HBD 3, PSA 65.38, QED 0.67
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(NCc3ccc(F)c(C(F)(F)F)c3)ncn2)c1
InChIKey: BABNXNUZLDDLPV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.81, ALogP 5.22, HBA 5, HBD 2, PSA 76.14, QED 0.38
Compound (SMILES): CC1=CS(=O)(=O)c2cc3c(Nc4ccc5scnc5c4)ncnc3cc21
InChIKey: FFGLGKJMKKUOIX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.45, ALogP 4.13, HBA 7, HBD 1, PSA 84.84, QED 0.56
Compound (SMILES): Cc1c(-c2c(S(=O)(=O)c3ccccc3)cnc3ncnn23)c(=O)n(-c2ccccc2)n1C
InChIKey: FDJUWIFQBPMRKW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 446.49, ALogP 2.42, HBA 9, HBD 0, PSA 104.15, QED 0.42
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 PABP1 methylation incubated for 96 hrs by immunoblotting analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
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): CCn1c(=O)c2cncn2c2ccccc21
InChIKey: KUJCGEDCOWHSGR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 213.24, ALogP 1.67, HBA 4, HBD 0, PSA 39.3, QED 0.62
Compound (SMILES): Cc1ccc(CCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)NCCc5ccc(C)cc5)[C@H](C(=O)NCCc5ccc(C)cc5)C4)cc3)C[C@H]2C(=O)NCCc2ccc(C)cc2)cc1
InChIKey: FYWXUCWVPUDWGQ-SGGCHTPCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 917.16, ALogP 5.73, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): COc1cc(C#Cc2ccccc2NS(=O)(=O)c2c(C)ccc3cccnc23)ccc1C(=O)O
InChIKey: ODXWCBSIYAETBX-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.52, ALogP 4.45, HBA 5, HBD 2, PSA 105.59, QED 0.42
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 387.38, ALogP 0.83, HBA 7, HBD 3, PSA 154.52, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c(CCc3coc4ccc(Cl)cc4c3=O)nc2c1
InChIKey: TZGYMIDMNNOGIZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 338.79, ALogP 4.42, HBA 3, HBD 1, PSA 58.89, QED 0.6
Compound (SMILES): CC(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1cc(Cl)ccc1O
InChIKey: HHYOBVLVNZRIFT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 439.92, ALogP 2.25, HBA 6, HBD 3, PSA 107.97, QED 0.47
Compound (SMILES): CN1Cc2c(ncnc2-c2ccc(CNS(N)(=O)=O)c(F)c2)NC1=O.Cl
InChIKey: PAMVTAVUAQGFPL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 366.38, ALogP 0.55, HBA 5, HBD 3, PSA 130.31, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: YGUWQCXGKFZOKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 423.47, ALogP 4, HBA 5, HBD 1, PSA 87.21, QED 0.53
Compound (SMILES): COc1ccc(Oc2ccc(N(Cc3ccccc3)C(=O)CCl)cc2)cc1
InChIKey: DPADEQNOMBTITM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase RNF4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78317
Assay: Binding affinity to RNF4 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 381.86, ALogP 5.26, HBA 3, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): O=C(Nc1ccc(CCc2ccc(NC(=O)Oc3ccccc3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)Oc1ccccc1.[Na+].[Na+]
InChIKey: XOAKHFRFQHYJHK-UHFFFAOYSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 612.64, ALogP 5.19, HBA 8, HBD 4, PSA 185.4, QED 0.18
Compound (SMILES): COc1ccc(F)c(N2C[C@@H](C)[C@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)[C@@H](C)C2)c1
InChIKey: POQFLJQTUHBCMY-GVFUOKNTSA-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 524.56, ALogP 5.61, HBA 5, HBD 1, PSA 62.24, QED 0.48
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: YSTCRWMBLFPEMC-GAYSTUHSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 recombinant wild type protease expressed in Escherichia coli BL21(DE3) assessed as inhibition constant
Measurement: Ki = 0.0127 nM (pChEMBL 10.899999618530273)
Descriptors: MW 576.67, ALogP 2.49, HBA 8, HBD 3, PSA 151.7, QED 0.35
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(F)c(F)c3)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: IHPNHLBHEBHRGJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
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 IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin)
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
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 non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membranes assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 289.46, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCOc1ccc(Oc3ccc(N(Cc4ccccc4)C(=O)CCl)cc3)cc1)c1nnc(C)n1-2
InChIKey: WSSWVTZWODGGCO-LHEWISCISA-N
Target: E3 ubiquitin-protein ligase RNF4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78317
Assay: Binding affinity to RNF4 (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 821.83, ALogP 9.73, HBA 9, HBD 1, PSA 110.94, QED 0.08
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5ccn(C)n5)c4n3)cc2)CC1
InChIKey: KKZLZOHIFUHFSI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.54, ALogP 1.9, HBA 10, HBD 1, PSA 101.18, QED 0.49
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), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
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: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 424.48, ALogP 3.61, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): C[C@H](N)[C@H](O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[C@@H](O)[C@H](C)N
InChIKey: CXFKWMQQNSTRAS-MVRCMUOWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 472.76, ALogP 6.42, HBA 4, HBD 4, PSA 92.5, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WFPGMCDLBDDLAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 428.58, ALogP 4.52, HBA 4, HBD 3, PSA 70.39, QED 0.46
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN(c4ccccc4)[C@H](c4ccccc4)[C@H]3C[C@@H]12
InChIKey: QJEJJHBDQDMJJN-KGXQOFDRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 6011.74 nM (pChEMBL 5.21999979019165)
Descriptors: MW 468.69, ALogP 7.23, HBA 3, HBD 1, PSA 35.83, QED 0.5
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc(Cl)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1
InChIKey: WUJHITKCJDPHHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 681.93, ALogP 6.3, HBA 8, HBD 2, PSA 142.61, QED 0.18
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: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
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 deacetylase activity using QPKKac as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 677, ALogP 2.43, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): N[C@@H]1CCN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)C1
InChIKey: KCEAPRCUFAFDQU-CQSZACIVSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 467.36, ALogP 4.37, HBA 7, HBD 2, PSA 89.07, QED 0.46
Compound (SMILES): CCCCNc1cc(C(=O)n2nc(C)cc2C)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: JBQXEAIMRUQUED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 442.54, ALogP 3.84, HBA 7, HBD 2, PSA 116.31, QED 0.51
Compound (SMILES): CC(=O)n1[se]c2ccccc2c1=O
InChIKey: YWIZSSXPKAGKQX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 240.12
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 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
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: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.58, ALogP 5.62, HBA 6, HBD 1, PSA 78.27, QED 0.45
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc3c(cc2n1)OC[C@H]1CN(C2CCOCC2)CCN31
InChIKey: JLZNMEYLLNJHCU-OPAMFIHVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 542.61, ALogP 4.77, HBA 8, HBD 2, PSA 88.77, QED 0.46
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)Nc2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)cc1
InChIKey: CJPMCWRDXYBEBQ-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) assessed as decrease in absorbance in presence of LDH, pyruvate kinase M2 and NADH by spectroscopic analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.46, ALogP 2.74, HBA 7, HBD 3, PSA 124.01, QED 0.42
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: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.01, ALogP 4.84, HBA 6, HBD 1, PSA 102.01, QED 0.46
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC(C)(C)C)c1
InChIKey: JFWNKVUHCAYUIJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 632.81, ALogP 4.84, HBA 10, HBD 1, PSA 125.04, QED 0.17
Compound (SMILES): CCCC[n+]1ccc2c3ccccc3n(Cc3ccccc3)c2c1-c1ccccc1Cl.[Br-]
InChIKey: MABQGZCUZBRXEX-UHFFFAOYSA-M
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 425.98, ALogP 7.25, HBA 1, HBD 0, PSA 8.81, QED 0.25
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 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
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: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.58, ALogP 4.29, HBA 8, HBD 2, PSA 107.73, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccnc(-c2ccc(CO)cc2)c1-c1nn[nH]n1
InChIKey: DYFBHJVSLCFRQD-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 332.35, ALogP 0.07, HBA 7, HBD 3, PSA 147.74, QED 0.61
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnn2cc(C3CC3)nc12
InChIKey: VPGLALPDHBCDQS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 373.39, ALogP 4.06, HBA 5, HBD 1, PSA 72.18, QED 0.59
Compound (SMILES): Fc1cccc(Nc2nc(-c3nc(-c4ccc(Cl)cc4F)cs3)cs2)c1
InChIKey: BJFJMXZVBULEGH-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.88, ALogP 6.61, HBA 5, HBD 1, PSA 37.81, QED 0.41
Compound (SMILES): CN(C)c1ccc(CCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1
InChIKey: NXGBAEZSUURIHI-RNDDGGPQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 378.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 468.6, ALogP 1.52, HBA 5, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)c3cn4c(n3)CNCC4)c2C#N)c1F
InChIKey: CHEBUEHMSSQJJL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 391.41, ALogP 2.92, HBA 6, HBD 2, PSA 91.97, QED 0.71
Compound (SMILES): COc1ccc2[nH]c(=O)c(/C=C/C(=O)c3ccc(Nc4nccc(-c5ccc6ccccc6c5)n4)cc3)cc2c1
InChIKey: JNSURNWEBXGVSP-XNTDXEJSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant SphK1 (unknown origin) using NBD-sphingosine as substrate in presence of ATP by fluorescence plate reader analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 524.58, ALogP 6.79, HBA 6, HBD 2, PSA 96.97, QED 0.18
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43CO)[C@@H]1CCC2O
InChIKey: NGYZCWFJXYBEIT-WTXRSMSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 61944.11 nM (pChEMBL 4.210000038146973)
Descriptors: MW 290.45, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NCc2cn(Cc3ccc4oc(-c5ccccc5)cc(=O)c4c3)nn2)cc1
InChIKey: JMAUMTKNOZZUEB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 450.5, ALogP 4.34, HBA 6, HBD 1, PSA 90.02, QED 0.42
Compound (SMILES): COc1ccnc(Nc2nn3c(SC)c(C#N)c(N)nc3c2C#N)c1
InChIKey: RMSJQJOHBDAMEL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 283.33, ALogP 2.23, HBA 4, HBD 2, PSA 70.39, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(NC(=O)CCC(=O)NN)cc2)o1
InChIKey: JYZCPHQLWWPQDG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 330.34, ALogP 1.55, HBA 5, HBD 4, PSA 126.46, QED 0.36
Compound (SMILES): CCCCC(CCCC)C1Nc2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: DIKKMLXONNITJY-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 508.67, ALogP 6.92, HBA 5, HBD 2, PSA 86.8, QED 0.23
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)C
InChIKey: FYYSVFDVLUWSSB-DEOSSOPVSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 542.73, ALogP 2.96, HBA 9, HBD 3, PSA 133.91, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-n2cccc2)n(-c2ccccc2)n1)C(N)=O
InChIKey: MDOPQWNNXAPYMV-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 = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 351.41, ALogP 1.9, HBA 5, HBD 2, PSA 94.94, QED 0.71
Compound (SMILES): C[C@]12CCC(=O)c3nn(Cc4ccccc4)c(c31)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KGFRQVJXQKRIGD-SYEHWYHSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 244.91 nM (pChEMBL 6.610000133514404)
Descriptors: MW 402.54, ALogP 4.73, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): CN(C)CCNC1CS(=O)(=O)c2cc(NC(=O)c3nnc(Sc4c(Cl)cncc4Cl)s3)ccc21
InChIKey: GOBZFBKCXCCLOS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 559.53, ALogP 3.62, HBA 10, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1C[C@H]2CC(O)C[C@H]2C1
InChIKey: MEALZXQTUUPIKZ-VZANTVGXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 277.37, ALogP 0.64, HBA 4, HBD 2, PSA 76.36, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(-c3cc4ccccc4[nH]3)n2)cc1
InChIKey: IRPSMTWDILNTOY-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in mouse erythrocyte incubated for 15 mins by erythrocyte osmotic lysis assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.42, ALogP 4.92, HBA 3, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): COc1cccnc1N1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIKey: MYNCNCRMFNAKOJ-VPKVUBIPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with compounds for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method relative to control
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 380.44, ALogP 2.83, HBA 6, HBD 1, PSA 64.05, QED 0.83
Compound (SMILES): Cc1nc2ccccc2n1-c1cnnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: GJDAXQVRLYNWDH-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 370.34, ALogP 4.28, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): COCC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: BXYDJVPUNRVZON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin ) by TR-FRET assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 417.51, ALogP 3.16, HBA 7, HBD 1, PSA 80.24, QED 0.6
Compound (SMILES): Nc1ncnc2c1c(-c1cc(O)c(Br)c(F)c1)nn2C1CCc2ccccc2C1
InChIKey: VCYKCOQFJLUHQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) at 1 uM
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 454.3, ALogP 4.41, HBA 6, HBD 2, PSA 89.85, QED 0.47
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)cc2c1)C(C)C)C(C)C
InChIKey: BMSVVWNFMADEMG-WCQONJCXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease assessed as inhibition constant
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1125.33
Compound (SMILES): O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: IQUZMDYZRLMRFQ-MUUNZHRXSA-N
Target: Catenin beta-1/BCL9L (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86UU0
Assay: Binding affinity to beta catenin (unknown origin) to BCL assessed as inhibition constant by alpha screening assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 563.72, ALogP 3.62, HBA 6, HBD 2, PSA 77.15, QED 0.56
Compound (SMILES): O=C(Cc1cncc(Br)c1)c1cnc(-c2ccc(Cl)cc2)o1
InChIKey: QQWLOXPEKYHTRQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 377.62, ALogP 4.58, HBA 4, HBD 0, PSA 55.99, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4ccc(F)cc4)c4ncn(CC5CC5)c4n3)cc2)CC1
InChIKey: LJFQMLXQLHHSCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) using GGEAIYAAPFKK as substrate in the presence of ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Antagonist potency at B2 bradykinin receptor (unknown origin)
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 545.6, ALogP 4.51, HBA 6, HBD 5, PSA 154.89, QED 0.17
Compound (SMILES): CCOC(=O)CCCCc1ccc(N/C=N/O)cc1
InChIKey: OQVSZHDRWVDDOP-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 in human HEK293T cells using Luciferin-BE as substrate incubated for 30 mins in presence of NADPH by luminescence based assay
Measurement: IC50 = 108.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 264.32, ALogP 2.79, HBA 4, HBD 2, PSA 70.92, QED 0.19