lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)nc(OCCCCNC(=O)CC(C)C)c1nnc(C)n12
InChIKey: LCUOZFOEPHPCQV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.47, ALogP 2.92, HBA 7, HBD 1, PSA 90.64, QED 0.57
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1ccc2c(N3CCOCC3)cc(OC)c(CC(=O)O)c2n1
InChIKey: MMPAUEYGBUIXOO-FZEVHQGJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 667.67, ALogP 2.79, HBA 12, HBD 1, PSA 183.34, QED 0.22
Compound (SMILES): O=C(CSc1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1ccc(F)cc1F
InChIKey: ALIQUTZSPPZJPN-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 429.49, ALogP 4.27, HBA 4, HBD 1, PSA 54.34, QED 0.6
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N[C@H](CCCCN)C(=O)N3C[C@@H](N)C[C@H]3C(N)=O)CC2)cc1
InChIKey: IDYCASHTZCPWML-LBKVANKDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1177.7
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: LLSZYTBYBRWNMQ-YTSIGKGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 756.86, ALogP -0.6, HBA 9, HBD 8, PSA 255.15, QED 0.15
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccc4ccn(C)c4c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: LVMWTEIAGGDNIG-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) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 456.94, ALogP 4.81, HBA 8, HBD 1, PSA 92.37, QED 0.41
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCNCC1
InChIKey: VZQDFIKUYBSQRQ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 463.63, ALogP 4.59, HBA 8, HBD 3, PSA 88.4, QED 0.49
Compound (SMILES): Cc1ccccc1-c1c[nH]c2ccnc(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)c2c1=O
InChIKey: DPQDTNJCCOFBNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 576.63, ALogP 7.27, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): CC(C)CNC(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)c(Cl)c1
InChIKey: QIPLMKJGMGZMCA-HWKANZROSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 4.59 nM (pChEMBL 8.34000015258789)
Descriptors: MW 372.85, ALogP 5.02, HBA 3, HBD 2, PSA 59.59, QED 0.72
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCOc2ccccc2CN3)CCNCC1
InChIKey: DFCOQRZKYSNBAZ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.6, ALogP 4.2, HBA 8, HBD 3, PSA 88.4, QED 0.51
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)Cc2ccc(C)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)cc1
InChIKey: IKDXJYHVIFGZBI-BCJOCGGPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition constant measured every 1 min for 1 hr by HTRF assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1213.43
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(CC(=O)C3CCN(C(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)s2)o1
InChIKey: DORFHNBANBXCGZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 854.02, ALogP 3.82, HBA 15, HBD 3, PSA 211.6, QED 0.08
Compound (SMILES): Cc1cccc(Oc2ccc3nc4c(c(N)c3c2)CCC4)c1.Cl
InChIKey: ZUZZWLICYVMBDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 290.37, ALogP 4.41, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-n3cc(C(F)(F)F)ccc3=O)c2)C[C@H](C)C1
InChIKey: PPVBHUNPBVQSGR-XVDXERDNSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.39, ALogP 3.7, HBA 5, HBD 0, PSA 52.71, QED 0.69
Compound (SMILES): CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccc2ncc(C#CC(C)(O)c3ccccc3)cc2c1
InChIKey: NPKGPBSXBCKRID-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.57, ALogP 6.74, HBA 4, HBD 1, PSA 50.94, QED 0.29
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)N(Cc1cncnc1)C2=O
InChIKey: XPMHCJXGKYDRSF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 67.13 nM (pChEMBL 7.170000076293945)
Descriptors: MW 304.31, ALogP 2.01, HBA 5, HBD 1, PSA 89.18, QED 0.58
Compound (SMILES): CCN(CC)c1nc2oc(C)c(C(=O)NN)c2c(=O)n1-c1ccccc1
InChIKey: FVRZFCMLFWKZNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using TMB as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by ELISA analysis
Measurement: IC50 = 32360 nM (pChEMBL 4.489999771118164)
Descriptors: MW 355.4, ALogP 1.74, HBA 7, HBD 2, PSA 106.39, QED 0.41
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4c(-c5c(Cl)cccc5Cl)noc4C)cc3F)cccc2cc1OC
InChIKey: BGEXLIKASJWVDD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.45, ALogP 8.65, HBA 6, HBD 2, PSA 102.69, QED 0.18
Compound (SMILES): CN1CCC[C@@H](NC(=O)Cn2nc(C(C)(C)O)n3c(cc4sc(Cl)cc43)c2=O)C1
InChIKey: AXAOJXUYQVCGBD-LLVKDONJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 437.95, ALogP 1.8, HBA 8, HBD 2, PSA 91.87, QED 0.65
Compound (SMILES): O=C(NCc1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: OCUAXUHZRNUDEK-QBPKDAKJSA-O
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to human NAMPT expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.37, ALogP -0.07, HBA 8, HBD 6, PSA 204.6, QED 0.13
Compound (SMILES): O=c1nc(NCc2ccccc2)[nH]c2c1CN(Cc1cc(F)cc(F)c1)CC2
InChIKey: AFHCIIPBAYLSTP-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 382.41, ALogP 3.22, HBA 4, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): COc1cccc2c1N(Cc1ccccc1C(F)(F)F)C(=O)C21CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: QKCVWIYDMTYOPQ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 549.42, ALogP 7.1, HBA 3, HBD 0, PSA 32.78, QED 0.34
Compound (SMILES): CC(=O)C(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c1C
InChIKey: XHJFAPLVMNZFAK-LQFJMUIISA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590) expressed in Escherichia coli using tubulin as substrate incubated for 5 mins in presence of [gamma-32P]-ATP by radiometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 488.52, ALogP 4.28, HBA 4, HBD 4, PSA 120.16, QED 0.31
Compound (SMILES): COc1cc(CN2CCCN(C)CC2)c(C=O)nc1NC(=O)Nc1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(C#N)cn1
InChIKey: LDOPHMICGQTUMF-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 613.51, ALogP 4.79, HBA 10, HBD 2, PSA 145.6, QED 0.32
Compound (SMILES): O=C(O)CCOc1nc(Cl)cc(N2CCCc3ccccc32)n1
InChIKey: LJSYJHMUMOFQFD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 333.78, ALogP 3.07, HBA 5, HBD 1, PSA 75.55, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(NC)c1
InChIKey: SVTYEIYBHHWMJJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 383.49, ALogP 4.21, HBA 4, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): CSc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1
InChIKey: AUDPOGBMPJNTBX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 384.53, ALogP 4.01, HBA 4, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): COc1ccccc1C1OCCCN(C(=O)N2CCCC(C(=O)O)C2)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: FILWIHVNPXQTAK-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 586.13, ALogP 5.46, HBA 5, HBD 1, PSA 99.62, QED 0.51
Compound (SMILES): Cc1cc(-c2nc3c(C)cc(OCCNS(=O)(=O)c4ccccc4)cc3s2)c2ncc(OC(F)F)nc2c1
InChIKey: IFZXIVKSYWUHRA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 556.62, ALogP 5.48, HBA 8, HBD 1, PSA 103.3, QED 0.24
Compound (SMILES): CC1CNS(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIKey: IXLJESUFUWFCPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 265.26, ALogP 2.1, HBA 2, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): Cc1cc(C)n(-c2ccc(=O)n(Cc3ccccc3)n2)n1
InChIKey: ZPGOVRVZJPRHSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 280.33, ALogP 2.09, HBA 5, HBD 0, PSA 52.71, QED 0.74
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccccn1)NC2(C)C
InChIKey: UDENIWWLBCLYEM-UMVBOHGHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 242.37, ALogP 3.48, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CO[C@H](C)c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCS(=O)(=O)CC3)cc2)cnc2sc(C)nc12
InChIKey: KRRMPWOUOGBQSJ-PEBXRYMYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT-1 protease activity using TAMRA-PEG2-Leu-Val-Ser-Arg-Gly-Ala-Ala-Ser-PEG2-K(QSY7) preincubated for 40 mins followed by substrate addition and measured after 60 mins by Quench-FRET assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 552.67, ALogP 5.04, HBA 8, HBD 1, PSA 101.49, QED 0.42
Compound (SMILES): Cc1cncc(CC(=O)N2CCc3cc(Cl)c(Cl)cc3C2)c1
InChIKey: PTVWECVVWMUSOK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using MCA-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys(Dnp)-LsyNH2-trifluoroacetate salt as substrate in presence of DTT by FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 335.23, ALogP 3.82, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1ccnc(OC)n1
InChIKey: JECNRZULJNGXQV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 386.45, ALogP 2.97, HBA 6, HBD 2, PSA 102.44, QED 0.72
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1c[nH]c2cc(F)ccc12
InChIKey: HWWTZIFSKIZECD-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 332.42, ALogP 5.65, HBA 1, HBD 1, PSA 19.03, QED 0.51
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC#N)C2(C)C
InChIKey: BXZXOKFIFNVNBL-DUTUXMCTSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 658.71, ALogP 5.45, HBA 10, HBD 0, PSA 153.7, QED 0.2
Compound (SMILES): CN(C)C1CCN(c2nc(-c3ccc(NC(=O)Nc4ccc5c(c4)COC5=O)cc3)nc(N3CCOCC3)n2)CC1
InChIKey: FVXIRKTUXNNHMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 558.64, ALogP 3.22, HBA 10, HBD 2, PSA 125.05, QED 0.44
Compound (SMILES): CC(C)c1ccc(N2CCN(CCCC3OC(=O)c4ccccc43)CC2)cc1.Cl
InChIKey: YKTWOAHBSGUMKY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 378.52, ALogP 4.62, HBA 4, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): Cc1cccc(Nc2cccc(Cl)c2-c2ccc3c(c2)CCO3)c1C(=O)O
InChIKey: UFTRHJQQUVYLPC-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to N-terminal 6His-tagged full length FABP4 (unknown origin) expressed in Escherichia coli ER2566 assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.84, ALogP 5.69, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: WEABYIRGFHCTJN-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 434.4, ALogP 1.37, HBA 7, HBD 2, PSA 142.2, QED 0.46
Compound (SMILES): O=C1N(Cc2ccccc2C(F)(F)F)c2ccccc2CN1C1CCN(c2c(F)cccc2F)CC1
InChIKey: OQQTYPFJRNAVCU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 501.5, ALogP 6.59, HBA 2, HBD 0, PSA 26.79, QED 0.38
Compound (SMILES): COc1cc([S+]([O-])C(F)F)c(OC)cc1CCN.Cl
InChIKey: RWURGGHAYKQBKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 279.31, ALogP 1.54, HBA 4, HBD 1, PSA 67.54, QED 0.8
Compound (SMILES): COc1ccc2oc(-c3cc(C)cc4nc(OC(F)F)cnc34)cc2c1
InChIKey: VZUDLUHFNNHDPL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 356.33, ALogP 4.96, HBA 5, HBD 0, PSA 57.38, QED 0.52
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](CCl)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: TYJXYWLPEAMQJK-DIFFPNOSSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 475.27, ALogP 4.78, HBA 4, HBD 0, PSA 60.23, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C(=O)Nc3cc(-n4ccnc4C)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: WLTVMVFFZVYMGB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 483.45, ALogP 5.31, HBA 6, HBD 2, PSA 102.05, QED 0.4
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Sc4ccnc(Cl)n4)ncc3c2)c1
InChIKey: WKFQKMPFYQXZOC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.89, ALogP 4.91, HBA 7, HBD 0, PSA 70.02, QED 0.34
Compound (SMILES): CCCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)ncnc2cc1OC
InChIKey: ZXEQCKBGJMQEGA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.63, ALogP 6.72, HBA 7, HBD 2, PSA 102.44, QED 0.21
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: PCAVABCLYBQWCR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 273.26, ALogP 2.85, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2cnc[nH]2)cc1
InChIKey: MDLQXDFXDDFLTM-JAIQZWGSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 416.49, ALogP 4.39, HBA 4, HBD 4, PSA 102.15, QED 0.45
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nc(C(F)(F)F)cc3C2)c2nc(C)c(C)nc21
InChIKey: NQIJULZDBKKMDV-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 499.5, ALogP 3.81, HBA 8, HBD 2, PSA 115.09, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)N2CCN(CCCC3OC(=O)c4cc(O)ccc43)CC2)cc1
InChIKey: CMOCDETXSCKIBT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 36.22 nM (pChEMBL 7.440000057220459)
Descriptors: MW 394.47, ALogP 3.15, HBA 5, HBD 1, PSA 70.08, QED 0.79
Compound (SMILES): O=C(N[C@@H](CC1CCC1)B(O)O)c1cn(C2CCCCC2)nn1
InChIKey: UVLKARGEFJPHRI-AWEZNQCLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human LMP7 beta -5i subunit using Ac-ANW-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.2
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2C[C@@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: APDUDHYPFAMPGN-ZJUUUORDSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT by spectrophotometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.34, ALogP -1.39, HBA 9, HBD 6, PSA 234.19, QED 0.17
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4cccn4)nc3)nc(N3CCCC[C@H]3CCO)nc21
InChIKey: ADBAHGUKYCECGO-SFHVURJKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.55, ALogP 2.78, HBA 10, HBD 2, PSA 109.81, QED 0.42
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)/C(C#N)=C/c1ccc(P(C)(C)=O)cc1
InChIKey: PTEXTRWHFKBRKU-DOIQENQNSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant human Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.45, ALogP 3.68, HBA 4, HBD 1, PSA 90.27, QED 0.36
Compound (SMILES): COCCSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: BISXPXQIRKSUBU-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 678.23, ALogP 6.49, HBA 10, HBD 1, PSA 103.21, QED 0.11
Compound (SMILES): O=c1n(Cc2ccccc2C(F)(F)F)c2ccccc2n1C1CCN(c2ccccc2)CC1
InChIKey: IQSYYSLORCGWCS-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 2367 nM (pChEMBL 5.630000114440918)
Descriptors: MW 451.49, ALogP 5.71, HBA 4, HBD 0, PSA 30.17, QED 0.4
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(S(C)(=O)=O)cc34)nn2)nc(N)n1
InChIKey: ATVSLTUIQLERFX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 484.55, ALogP 3.1, HBA 9, HBD 2, PSA 156.23, QED 0.39
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1cccnc1
InChIKey: MOQOMPILSRDJQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 731.4 nM (pChEMBL 6.139999866485596)
Descriptors: MW 442.48, ALogP 1.49, HBA 9, HBD 3, PSA 171.95, QED 0.38
Compound (SMILES): O=C(NCC(F)(F)F)c1cnc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)s1
InChIKey: IAGJFGWDXOPABW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.39, ALogP 4.78, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C2COC2)CC1
InChIKey: BMKBPVNOJMQLBJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 695.91, ALogP 4.51, HBA 9, HBD 2, PSA 107.84, QED 0.27
Compound (SMILES): CN1CCN(C(C(=O)NCc2ccccc2)c2ccc(C#N)cc2)CC1
InChIKey: JWNAFJSECNVHJU-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Positive allosteric modulation of EAAT1 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 348.45, ALogP 2.16, HBA 4, HBD 1, PSA 59.37, QED 0.9
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QHXULIILOQCKTQ-NDWCYBODSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1162.41
Compound (SMILES): COC(=O)c1ccc(-c2cc(Cl)cc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)c2)cc1
InChIKey: VETWUAPXRLTACE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate preincubated with compound for 1 hr followed by substrate addition in presence of biotin-labeled dNTPs by ELISA analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 534.88, ALogP 4.24, HBA 8, HBD 1, PSA 108.21, QED 0.37
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1c(C)noc1C)NC(=O)C2=C(C)C
InChIKey: HIPCCCCWSOEMQQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.52, ALogP 4.51, HBA 6, HBD 2, PSA 110.53, QED 0.55
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c2cncc(OS(=O)(=O)F)c2)cc1)C(=O)O)C(=O)O
InChIKey: DRBMUBCKQSVJIP-LQWITFIISA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA using Ac-Asp-Glu as substrate incubated for 1 hr by microplate reader based analysis
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1111.08
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: OLCRJGGGDVVHEZ-IVSOCFHWSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to recombinant His-tagged human TIM-3 expressed in HEK293 assessed as dissociation constant by SPR analysis
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1281.34
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)CNC(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](NC(=O)N(Cc4ccc(-c5cn[nH]c5)cc4)C4CC4)C3)c2)C1
InChIKey: PPEKMIKATKFMDI-PPTMTGTBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 670.86, ALogP 3.86, HBA 7, HBD 3, PSA 126.14, QED 0.27
Compound (SMILES): CNc1nc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: VOWLBSYAZZLERH-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 456.64, ALogP 3.83, HBA 8, HBD 2, PSA 74.78, QED 0.52
Compound (SMILES): CC(C)OC(=O)CN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIKey: IVWKARNLHQKVGW-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/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 436.15 nM (pChEMBL 6.360000133514404)
Descriptors: MW 468.96, ALogP 5.43, HBA 5, HBD 0, PSA 51.66, QED 0.43
Compound (SMILES): CN(C)c1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1
InChIKey: YGOXSOFTQUEFJR-ULJHMMPZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 45 mins in presence of ATP by microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 564.09, ALogP 5.5, HBA 7, HBD 1, PSA 94.97, QED 0.3
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2cccc(-c3c(C)cccc3C)c2)cc1)C(=O)O
InChIKey: ADLYBSSJKFIGDM-FNHLFAINSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 360.45, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(O)cc1O
InChIKey: IIPNUHQRMMPYBN-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 307.39, ALogP 4.44, HBA 3, HBD 2, PSA 43.7, QED 0.75
Compound (SMILES): O=c1cc(O)cc(CCc2ccc(-c3ccccc3)cc2)[nH]1
InChIKey: ZYJLLNHLZOBSAJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 291.35, ALogP 3.53, HBA 2, HBD 2, PSA 53.09, QED 0.77
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: TZVABTORJKXCKT-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)c1
InChIKey: QUGYBMVADCFZAL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 391.48, ALogP 3.61, HBA 5, HBD 2, PSA 83.14, QED 0.63
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc4c(c3)COC4=O)cc2)nc(N2CCOCC2)n1
InChIKey: DUVPEHGLMDEEMV-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 531.57, ALogP 2.91, HBA 10, HBD 2, PSA 131.04, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(NC(=O)c2cc(N[C@H](C)c3c(Cl)ccc(F)c3Cl)c[nH]c2=O)cc1F
InChIKey: ZKJOSUFFSBDQRW-SNVBAGLBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 176.9 nM (pChEMBL 6.75)
Descriptors: MW 495.31, ALogP 4.74, HBA 4, HBD 4, PSA 103.09, QED 0.37
Compound (SMILES): CC(C)c1cc(-c2cncn2-c2ccc(C(F)(F)F)cc2)c(O)cc1O
InChIKey: ZJAJASZGTSVZRW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 362.35, ALogP 5.09, HBA 4, HBD 2, PSA 58.28, QED 0.68
Compound (SMILES): CS(=O)(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIKey: GTCQWMNORLFPSL-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 373.41, ALogP 0.54, HBA 6, HBD 1, PSA 88.18, QED 0.81
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2F)c1Cl
InChIKey: FFIMMKUMKHSHAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 442.88, ALogP 3.76, HBA 6, HBD 2, PSA 93.09, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](Cc2ccc(C(=O)O)cc2)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c(C)c1
InChIKey: VEJCBOXHJGKQCL-MSLLRLGPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 528.69, ALogP 7.76, HBA 4, HBD 2, PSA 92.43, QED 0.27
Compound (SMILES): COCC(COC)Cn1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21
InChIKey: YHSFVWJPIHEXKA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 589.69, ALogP 5.19, HBA 8, HBD 2, PSA 83.47, QED 0.22
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)N1CC[C@@H]1c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: MYGHVYLHBGINFY-LWYYNNOASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.56, ALogP 2.16, HBA 4, HBD 3, PSA 107.61, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCC(N)=O
InChIKey: ZDPCLIUSUWFDLB-HWKANZROSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of wild type full length recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 251.24, ALogP 0.66, HBA 4, HBD 2, PSA 98.85, QED 0.72
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)N(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]21
InChIKey: TVPPNQXVIFIFFS-MUTMVCIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 557.48, ALogP 4.42, HBA 4, HBD 2, PSA 98.82, QED 0.49
Compound (SMILES): COCCCOc1cc2c(nc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2
InChIKey: UZKFYFNINMJEGT-HNNXBMFYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre-incubated for 30 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.45, ALogP 2.79, HBA 7, HBD 1, PSA 99.88, QED 0.68
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3[nH]ncc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIKey: HEQCXLZGCDRWIW-KPZWWZAWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.45, ALogP 2, HBA 5, HBD 3, PSA 134.07, QED 0.57
Compound (SMILES): O=C(c1ccccc1-c1ncccn1)N1CCC[C@H]1Cc1cccc(-n2nccn2)c1
InChIKey: AFXBOTJWXUOBKK-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 410.48, ALogP 3.57, HBA 6, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): CNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIKey: KSSDFKAUXACCMX-ORIJERBGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 558.55, ALogP 2.16, HBA 6, HBD 3, PSA 133.91, QED 0.29
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C(C)C)cc1O
InChIKey: FGQSEIIKUROJJS-JKSUJKDBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 286.42, ALogP 5.24, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccc(C)s3)cc2)c2ncn(C(C)C)c2n1
InChIKey: IGJPGKABXPANSO-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.61, ALogP 5.24, HBA 8, HBD 3, PSA 87.89, QED 0.32
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(O)cc1F
InChIKey: JEGIIFQEQLPTMS-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.38, ALogP 4.88, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2cn(C)c3ccc(-c4ccn5nc(NC(=O)C(C)C)nc5c4)cc23)cc1
InChIKey: LKZWCOXLHIWRFC-GOSISDBHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 510.6, ALogP 4.98, HBA 7, HBD 2, PSA 102.55, QED 0.32
Compound (SMILES): Cc1ccc(OCC[N+](C)(C)C)cc1C(=O)N[C@H](C)c1cccc(-c2cccs2)c1
InChIKey: OVDOIYXLGIVQMY-LJQANCHMSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.6, ALogP 5.3, HBA 3, HBD 1, PSA 38.33, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1)c1cccc(Br)c1
InChIKey: LOEIAMLCIFWERH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 473.33, ALogP 5.71, HBA 4, HBD 4, PSA 98.49, QED 0.26
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N4Cc5ccncc5C4)c3)nc2c1
InChIKey: LCCWMVJBFUGUPD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 498.3