lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccccc3)cs2)cc(NS(C)(=O)=O)c1
InChIKey: HQXQOBUBAIMTKN-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 386.5, ALogP 4.35, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5C(=O)CC4CCOCC4)nc3)n2)cn1
InChIKey: OQGQACWBEXXOIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 509.61, ALogP 3.7, HBA 8, HBD 0, PSA 89.27, QED 0.41
Compound (SMILES): Clc1cccc(Sc2nnc(Cc3c[nH]c4ccccc34)n2CCc2c[nH]cn2)c1
InChIKey: TUAWBSOVVWXXMB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 434.96, ALogP 5.12, HBA 5, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): COc1cccc2c(N3CCC(O)(CCNS(N)(=O)=O)CC3)ncnc12
InChIKey: OLQGMQCOPIRVSK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 381.46, ALogP 0.15, HBA 7, HBD 3, PSA 130.67, QED 0.65
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3ccccc3)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: NYTAEGSTZWATJJ-VNEALKQTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human A2AAR extracted from human HeLa cell membrane assessed as inhibition constant incubated for 30 mins by beta scintillation counter analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 403.49, ALogP 2.53, HBA 7, HBD 3, PSA 110.08, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5ccc6sccc6c5)ncc34)cc2)CC1
InChIKey: LWAKKPBTFDMTBN-MCZWQBSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 552.75, ALogP 6.28, HBA 8, HBD 2, PSA 69.45, QED 0.26
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: IELWYXKPCIYZGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6-his/FLAG tagged full length human recombinant HDAC1 (1 to 482 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 501.63, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOC[C@H]2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1
InChIKey: SEIVVMKOWISPJI-QFIPXVFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome using acetaminophen as substrate preincubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 605.62, ALogP 6.61, HBA 10, HBD 0, PSA 104.22, QED 0.2
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)CCCOc2ccc(CCc3nc4cc(-c5c(C)noc5C)ccc4n3CCN3CCOCC3)cc2)C(C)(C)C)cc1
InChIKey: POZFADFQRIDRRV-MPZHPWTRSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1178.46
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3c(F)cccc3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: UBTQOOLXSYFXMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 606.68, ALogP 6.37, HBA 6, HBD 3, PSA 120.08, QED 0.18
Compound (SMILES): C[C@H]1CN(c2ccc(F)cn2)CCN1c1ncc(NC(=O)c2ccc(N3CC(F)C3)nc2)cn1
InChIKey: WFRYVYFCSJYRTR-HNNXBMFYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]-105 from amyloid-beta (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 466.5, ALogP 2.53, HBA 8, HBD 1, PSA 90.38, QED 0.61
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cccc(F)n4)c(F)cc3F)n(-c3ccncc3)c2C1
InChIKey: ZUXUUGQNZNFDHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.42, ALogP 4.57, HBA 6, HBD 0, PSA 73.14, QED 0.32
Compound (SMILES): C/C(=N\OCc1cn(-c2ccccc2C)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: MWRXBFIQBUCCDW-MFKUBSTISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 466.53, ALogP 2.05, HBA 10, HBD 1, PSA 143.17, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)B(O)OCC3)cc1
InChIKey: YGIVKFGVFMMLGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 452.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 343.17
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2N1
InChIKey: HMRLNXQKADQRFT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 350.42, ALogP 3.11, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): COC(=O)CCCCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: CJRFBTMVWFUSES-XYWHTSSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 583.58, ALogP 5.7, HBA 6, HBD 3, PSA 114.99, QED 0.17
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C/CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)cc2c1
InChIKey: TURDJRKWZMHVRY-BFVSIRNMSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Binding affinity to Hepatitis C virus genotype 1a NS3 protease assessed as inhibition constant
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 773.95, ALogP 6.66, HBA 10, HBD 4, PSA 168.42, QED 0.17
Compound (SMILES): O=C(NCCCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1
InChIKey: UEQMSVUEQHCNKX-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as binding inhibition constant (Kd) incubated for 10 hrs in presence of atorvastatin-FITC probe by fluorescence polarization analysis
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 510.64, ALogP 5.11, HBA 4, HBD 2, PSA 91.4, QED 0.37
Compound (SMILES): Cc1cccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)c1
InChIKey: ZVDDRJPLZLMVNA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 30710 nM (pChEMBL 4.510000228881836)
Descriptors: MW 458.99, ALogP 5.61, HBA 5, HBD 0, PSA 45.4, QED 0.38
Compound (SMILES): CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C1CC(Cc2ccc(C(=O)NO)cc2)C1
InChIKey: JCCMVBSQBIPXKL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 435.53, ALogP 3.73, HBA 6, HBD 3, PSA 112.9, QED 0.4
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C3=NCCN3)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: QPNHXVVVENSJDY-OMMJROCXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 565.08, ALogP 4.25, HBA 9, HBD 3, PSA 134.36, QED 0.33
Compound (SMILES): CN(C)C(=O)c1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: YICLHOQBVMCSTP-ZFWWWQNUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 368.42, ALogP 1.82, HBA 6, HBD 2, PSA 74.56, QED 0.73
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: SFUINKYZAUBLPR-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 461.88, ALogP 4.31, HBA 6, HBD 2, PSA 127.64, QED 0.4
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(CCN2CCS(=O)(=O)CC2)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: UHXOXVLJQGRMPH-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 659.74, ALogP 3.46, HBA 12, HBD 2, PSA 160.68, QED 0.26
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C[C@@H]6C[C@H]4CO6)CC5)cc23)cc1
InChIKey: UEDKBGBTBFEZKX-DTXPUJKBSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of autophosphorylation AXL (unknown origin) expressed in HEK293 cells assessed as NanoLuc activity associated with phosphorylated proteins measured after 1 hr incubation by intracellular pAXL-ELISA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 527.67, ALogP 6.38, HBA 5, HBD 1, PSA 66.93, QED 0.27
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)CCCC3=O)c1
InChIKey: KYPQKAGFNLYYKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 269.3, ALogP 2.75, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cncc(C)n23)cc1
InChIKey: ZYPZTXUDFKPFDZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 504.55, ALogP 5.09, HBA 7, HBD 2, PSA 124.5, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(NC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1
InChIKey: PIWOPXKFUZRZOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 648.67, ALogP 3.43, HBA 8, HBD 4, PSA 184.14, QED 0.23
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccc(B(O)O)cc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: FKDZSUPMCNOHPN-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 549.8
Compound (SMILES): S=C(SSc1ccccc1)N1CCCC1
InChIKey: DSEBBDGBFYEDFV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 255.43, ALogP 3.81, HBA 3, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4ccccc4c3)[nH]2)cc1
InChIKey: BCVAPGYUPRHFAH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.53, ALogP 4.99, HBA 4, HBD 4, PSA 112.9, QED 0.27
Compound (SMILES): O=C(NCc1noc(-c2ccccc2)n1)c1cc(-c2ccco2)ccc1Cl
InChIKey: HQKWRELDRYIZHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of tetracycline-inducible wild type rat mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 379.8, ALogP 4.58, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)c(F)c1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: XXZFDQPPLKUBBR-NNUKFRKNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 428.38, ALogP 4.94, HBA 4, HBD 3, PSA 79.82, QED 0.59
Compound (SMILES): COC(=O)c1ncccc1-n1cc(Cn2cc(OC)c(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)nn1
InChIKey: BSQWSMCUZQBONG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 19718 nM (pChEMBL 4.710000038146973)
Descriptors: MW 553.37, ALogP 3.22, HBA 12, HBD 0, PSA 131.84, QED 0.28
Compound (SMILES): CC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: GIGAMMZXPMERQQ-INIZCTEOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 365.46, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): O=C(CCCCCN1C(=O)C=CC1=O)NCCCCCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: JFKZRMIIIBJHLC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293T cells assessed as cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 138.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 803.79, ALogP 7.02, HBA 8, HBD 2, PSA 141.25, QED 0.09
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cncn4CCCCCCCCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(C)=O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: OFNSSWDLIVGTMM-WTUNZCRBSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-FDPPLHSpTA from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1913.25
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(NC(C)=O)cc2)n1
InChIKey: RTSTYWHXRGWCRL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 345.42, ALogP 2.66, HBA 5, HBD 2, PSA 91.92, QED 0.46
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: MKNIVBKAXOZJKC-XGAFWQRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 537.54, ALogP 5.38, HBA 6, HBD 3, PSA 114.99, QED 0.35
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(Cl)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: AKPNUIHRMDQENS-DHRITJCHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 486.95, ALogP 2.4, HBA 10, HBD 1, PSA 143.17, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCCC(=O)N2c2ccc(F)c(F)c2)CC1
InChIKey: WZBCMNLNJDYGQO-DHZHZOJOSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human PBMC cells assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated for 15 mins followed by calcium ionophore stimulation and measured after 2 hrs by FRET analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.46, ALogP 4.56, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)N[C@@H]2C[C@H]2c2ccccc2)cc1)NO
InChIKey: QUKRZEBFEQTYJK-VESHTZQJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.343 nM (pChEMBL 9.460000038146973)
Descriptors: MW 358.42, ALogP 2.04, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn([C@@H]2CCN(C)C2)c1
InChIKey: JQSKKDIBQSNQHY-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 549.66, ALogP 3.35, HBA 12, HBD 1, PSA 132.95, QED 0.33
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2c([N+](=O)[O-])cccc12)c1ccccc1
InChIKey: HWLIEWJEGCLWFD-NRFANRHFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to CM5 chip-immobilized NLRP3 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 443.48, ALogP 6.14, HBA 4, HBD 1, PSA 85.13, QED 0.29
Compound (SMILES): CC(C)NC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: QSHWBKICAMZWTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 413.48, ALogP 4.81, HBA 4, HBD 3, PSA 88.05, QED 0.44
Compound (SMILES): O=C(Cc1nnn[nH]1)N1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: IYGAUNRLORARTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 330.35, ALogP 0.22, HBA 6, HBD 1, PSA 104.31, QED 0.86
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCCCCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)cc1
InChIKey: DVXUOFNBDSWKOH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC2 (1 to 488 end residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 767.82, ALogP 3.25, HBA 12, HBD 5, PSA 205.75, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
InChIKey: KWERGZNMDNKIOH-FRMHIIBISA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of pERK in human ASPC1 cells by AlphaScreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1317.05
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C5CC5)cc5ncccc45)cn2)C3)cn1
InChIKey: FRZUSHXMWJHJNO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 464.57, ALogP 4.44, HBA 7, HBD 0, PSA 67.27, QED 0.42
Compound (SMILES): Nc1ccc2cc(C(=O)N(Cc3ccc(Br)cc3)Cc3ccccc3F)ccc2n1
InChIKey: CDVCMTFZXUCHLD-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 464.34, ALogP 5.56, HBA 3, HBD 1, PSA 59.22, QED 0.42
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CC[C@@H](N(C)C)C4)cc3OC)n2)c2ccccc21
InChIKey: XBVQISMCXPSCBG-UAJIRTNRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 511.63, ALogP 4.65, HBA 8, HBD 2, PSA 87.55, QED 0.33
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)Cn1cnc2ccccc21)c1ccccc1
InChIKey: YDXZHGKYJHYJML-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 4.08, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@@H]2N1
InChIKey: YUPLWIRVNVZRHU-ROUUACIJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.45, ALogP 2.67, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc3c(-c4ccc(F)c5[nH]ncc45)c(N)c(=O)[nH]c3c2)cc1
InChIKey: GQHFJDVSIFLECJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 365.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.45, ALogP 3.56, HBA 5, HBD 3, PSA 120.76, QED 0.39
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(CC)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: OGAKMYCVEVZKPF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 3.51, HBA 5, HBD 1, PSA 89.21, QED 0.78
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1ncc2c(N)ncnc21
InChIKey: KLJKMWQIRJGZBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.41, ALogP 3.79, HBA 7, HBD 1, PSA 99.83, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OC[C@H]2CC[C@H](COCc3nc(-c4cnn(C)c4)c(-c4ccc(C#N)cc4)n3CCc3cnn(C)c3)CC2)c1
InChIKey: RGWQKKYWIUGFIR-QONVZEIYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to BAZ2B bromodomain (unknown origin) assessed as dissociation constant by BROMOscan technology
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1028.27
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1NC(=O)CCl
InChIKey: XIAXMDTUNCXJRG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 501.93, ALogP 3.65, HBA 7, HBD 2, PSA 114.69, QED 0.24
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)n1
InChIKey: KBXZVPNUUUTXCB-IWMHKECUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of his tagged SARS-CoV-2 nsp12 in HEK-293T cells cotransfected with pCoV-GLuc incubated for 24 hrs in the presence of coelenterazine-h by Gaussia luciferase reporter assay
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 399.46, ALogP 4.07, HBA 6, HBD 4, PSA 134.54, QED 0.36
Compound (SMILES): CC(C)(O)c1ncc([S@](N)(=O)=NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)s1
InChIKey: GGWUCSGCICBGCE-GDLZYMKVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in human Whole blood cells assessed as inhibition of LPS-induced IL-1beta secretion pretreated for 1 hr followed by LPS stimulation measured after 18 hrs by HTRF analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 438.55, ALogP 3.42, HBA 5, HBD 3, PSA 117.67, QED 0.68
Compound (SMILES): O=C(c1cnc(N2CC3CCCCC3C2)s1)N1CCC2(CCOCC2)C1
InChIKey: QBEJKSPDJVJGSE-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 238.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 375.54, ALogP 3.41, HBA 5, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccccc3C(F)(F)F)cc12
InChIKey: QUTGPBGHHDMQSA-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.33, ALogP 3.94, HBA 2, HBD 3, PSA 87.98, QED 0.61
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CN(C(=O)c3ncc[nH]3)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: VOQOCKMTUSCYJX-QHCPKHFHSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 632.7, ALogP 3.55, HBA 12, HBD 1, PSA 146.71, QED 0.26
Compound (SMILES): Cn1cc(-c2nc(N3CCOCC3)c3sc(CN4CCC(C(C)(C)O)CC4)cc3n2)c2cc[nH]c2c1=O
InChIKey: XOBSYLUTTSAWQU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4-BD1 (unknown origin) incubated for 30 mins in presence of ATP by Alphascreen assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 522.68, ALogP 3.36, HBA 9, HBD 2, PSA 99.51, QED 0.41
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(NC(=O)Cc3ccc(C(=O)NO)cc3)cc2)c2ccc(C#N)cc12
InChIKey: LLWGCQCNHBWASS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 311.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 515.57, ALogP 5.36, HBA 6, HBD 4, PSA 133.17, QED 0.14
Compound (SMILES): CCCN1CCC(N2CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1.Cl
InChIKey: KNYRIDBISBQVJG-QFOGJQNBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 593.17, ALogP 4.91, HBA 8, HBD 2, PSA 113.75, QED 0.52
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2cc3c(cc2Cl)NC(=O)CCC3)n1
InChIKey: HVYZCWPELPPEDJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.91, ALogP 3.63, HBA 5, HBD 2, PSA 91.92, QED 0.43
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3ccc(F)c(Oc4cc(F)ccn4)c3)n(-c3ccncc3)c2C1
InChIKey: OHFLTNCKAQGSQW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.43, ALogP 4.43, HBA 6, HBD 0, PSA 73.14, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(N(C)C)CC4)cc3OC)n2)c2ccccc21
InChIKey: FTWIIJWBFUCCPT-GKOSEXJESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 122.6 nM (pChEMBL 6.909999847412109)
Descriptors: MW 525.66, ALogP 5.04, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2cccc(Cl)c2)cn1
InChIKey: QMNWVTZDJYYZOV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 431.83, ALogP 3.51, HBA 6, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(F)cn1)CC1CC1
InChIKey: JILJQPYDQOPQPT-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.51, ALogP 4.07, HBA 4, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): O=C(CCCCCCCNC(=O)c1cc2cc(-c3ccncc3)ccc2s1)NO
InChIKey: LPBVRPVBCPHTRY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.53, ALogP 4.54, HBA 5, HBD 3, PSA 91.32, QED 0.26
Compound (SMILES): C[C@@H]1C(=O)N(C)c2ccc(Nc3nccc(Nc4nn(C)c5ccccc45)n3)cc2N1C1CC2(COC2)C1
InChIKey: XZSHPBVYDMNYFH-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 485.86 nM (pChEMBL 6.309999942779541)
Descriptors: MW 510.6, ALogP 4.2, HBA 9, HBD 2, PSA 100.44, QED 0.41
Compound (SMILES): S=C1Cc2cc(Br)ccc2N1
InChIKey: LYQRCKUBUCCOIE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Uncompetitive inhibition of Botulinum neurotoxins A light chain assessed as inhibition constant using SNAPtide as substrate incubated for 8 hrs by LC-MS analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 228.11, ALogP 2.74, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(F)nc2)cc1O
InChIKey: FZXKJDFRJTXBAI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 261.25, ALogP 2.71, HBA 4, HBD 1, PSA 59.42, QED 0.68
Compound (SMILES): COc1ccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)cc1
InChIKey: WOONGWPCDSAUOL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)C1(CC2)C(=O)NC(=O)N(C)C1=O
InChIKey: ZKKMKEQWUGHOOK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Mixed effect on [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as [3H]muscimol binding incubated for 30 mins
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 258.28, ALogP 0.89, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc(C(F)(F)F)cn3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: CCUNBXJBACPZMH-QAQDUYKDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 450.51, ALogP 4.16, HBA 7, HBD 3, PSA 86.2, QED 0.63
Compound (SMILES): CCc1cc(Nc2cccnc2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: FJBKBPYVFURXSS-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 41.55 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.54, ALogP 4.5, HBA 7, HBD 2, PSA 86.28, QED 0.59
Compound (SMILES): CC(C)(O)c1ncc([S@](N)(=O)=NC(=O)Nc2c3c(nc4c2CCC4)CCC3)s1
InChIKey: UQYQZNZNITURBN-MUUNZHRXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in human Whole blood cells assessed as inhibition of LPS-induced IL-1beta secretion pretreated for 1 hr followed by LPS stimulation measured after 18 hrs by HTRF analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.55, ALogP 2.68, HBA 6, HBD 3, PSA 130.56, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: BCVBILKYWPHRAW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1001.2
Compound (SMILES): O=C(/C=C/c1ccccc1F)Nc1ccc2[nH]ccc2c1
InChIKey: CFABHPJGQKBQQS-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 280.3, ALogP 3.96, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1cccc2c(N3CCC(C#N)(CNS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: GQVDKPVYFCQJQA-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 400.46, ALogP 1.02, HBA 7, HBD 2, PSA 145.13, QED 0.76
Compound (SMILES): CC(=O)N[C@H]1C[C@@H](C(=O)N2CCO[C@H](c3ccccc3)C2)N(C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(C)(C)C)C1
InChIKey: KDARTBDTUFPSJY-HQQJGFCBSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 720.73, ALogP 3.98, HBA 7, HBD 4, PSA 165.58, QED 0.25
Compound (SMILES): NCc1ccc(CN(CC(N)=O)C(=O)CN(CCO)C(=O)CN[C@H](CO)Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)cc1
InChIKey: FSQVLXXWOYSSEJ-QHCPKHFHSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 845.47, ALogP 1.68, HBA 9, HBD 6, PSA 191.68, QED 0.11
Compound (SMILES): COc1ccc(F)cc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: GQKBPRPQFWLQRD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 691.71, ALogP 6.1, HBA 8, HBD 2, PSA 116.34, QED 0.19
Compound (SMILES): COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CCN(C)C)cc12
InChIKey: FTPUSCROCPABPC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 365.44, ALogP 2.15, HBA 6, HBD 2, PSA 89.29, QED 0.51
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: UOVVJNLEJYZVJE-JCYRPKCISA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 663.68, ALogP 4.86, HBA 6, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OC2(C)COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: HSQWPDXQBVXWQW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (K57 to E168 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 407.45, ALogP 3.95, HBA 6, HBD 1, PSA 77.85, QED 0.55
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc3ccccc3c2)n1
InChIKey: OHFWACKNSQBJAM-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.43, ALogP 3.59, HBA 5, HBD 2, PSA 75.6, QED 0.57
Compound (SMILES): O=C(O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1
InChIKey: OZIAXCVJUIJKNU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.44, ALogP 3.6, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C#N)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: YJKNEIBQEDRQST-UEXGIBASSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 551.67, ALogP 3.26, HBA 10, HBD 2, PSA 134.4, QED 0.41
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cn2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: JEJUZAQKZOMXEK-MNEFBYGVSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP in cryopreserved sandwich-cultured human hepatocytes by measuring reduction in TCA biliary clearance using taurocholic acid as substrate
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 526.98, ALogP 5.84, HBA 7, HBD 3, PSA 143.65, QED 0.35
Compound (SMILES): Cc1cc(F)c(-c2ccn3nc(N)nc3c2)cc1C(=O)NCCC(O)c1ccc(C(F)(F)F)cc1
InChIKey: MRYPBXQDXGBARZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 487.46, ALogP 4.3, HBA 6, HBD 3, PSA 105.54, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc3cc(OCCCCCC(=O)NO)ccc3n2)cc1
InChIKey: PNOJELYFZBJMEM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using acetylated-peptide substrate by fluorometric assay
Measurement: IC50 = 22.95 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.44, ALogP 4.36, HBA 5, HBD 2, PSA 80.68, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCON4CCN(C)CC4)c(OC)cc23)c(F)cc1Cl
InChIKey: IMRRRMOSAKYKTM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 T315I mutant (unknown origin)
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 515.97, ALogP 4.22, HBA 9, HBD 1, PSA 92.11, QED 0.42
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: WOGAVKOQNHDXFD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor F877L mutant in human HEK293T cells cotransfected with MMTV-luc and renilla plasmid incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.46, ALogP 4.21, HBA 7, HBD 1, PSA 80.49, QED 0.62