lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4cc(-c5cccc(C(F)(F)F)c5)ccn4)nn3)cs2)cc1
InChIKey: BWTGYGZPWOAMPZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity against mouse P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 449.5 nM (pChEMBL 6.349999904632568)
Descriptors: MW 584.61, ALogP 4.81, HBA 9, HBD 1, PSA 119.73, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: KIPUVKCDXWLVRR-MMHZRLSWSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 4361.19
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)c1
InChIKey: JETBPGYKVVHQEO-UHFFFAOYSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.56, ALogP 2.85, HBA 8, HBD 2, PSA 123.05, QED 0.42
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCCC(=O)NO
InChIKey: CETKOMOGHDMIDR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant GST-tagged human HDAC6 extracted from Sf9 insect cells using fluorogenic substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.55, ALogP 4.89, HBA 5, HBD 3, PSA 83.48, QED 0.23
Compound (SMILES): O=C1C(Nc2ccc(N3CCOCC3)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: IEOJNLCSVDAVOG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 439.52, ALogP 3.92, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3cccnc3)cc12
InChIKey: GUPVPGCNGSHDQE-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 438.53, ALogP 3.36, HBA 5, HBD 4, PSA 116.34, QED 0.21
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)C2CC2)cn1
InChIKey: JLNAZAXGWJVJEC-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.53, ALogP 2.46, HBA 7, HBD 2, PSA 113.14, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: OWYLHLCOUQZICE-KAVZGVEFSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.65, ALogP 4.42, HBA 6, HBD 1, PSA 88.18, QED 0.41
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccccc2F)n1
InChIKey: RNWOIQLEKRFBEO-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 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 327.36, ALogP 2.58, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CC(C)Oc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: URQYLJGETRDXIE-GJZGRUSLSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): O=C(c1cnc(N2CCCC2)s1)N1CCC2(CCOCC2)C1
InChIKey: JBPRQLWDDJJUFN-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 = 254.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 321.45, ALogP 2.39, HBA 5, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CCOC(=O)COc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: FUSRXPQBXABNDQ-RUCARUNLSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 496.48, ALogP 5.04, HBA 6, HBD 2, PSA 95.12, QED 0.47
Compound (SMILES): CCn1c(N[C@@H]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: YYRFVLZRXGKKNE-OAQYLSRUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.98, ALogP 4.79, HBA 5, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): CN1CCC(C(=O)Nc2cc(Nc3cnnc(-c4cc(Cl)ccc4F)c3)ccn2)CC1
InChIKey: NDCUKEIVNHNXNH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human A549 cells assessed as reduction in TGF-beta1 induced SMAD2 phosphorylation incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 440.91, ALogP 4.36, HBA 6, HBD 2, PSA 83.04, QED 0.61
Compound (SMILES): C=C(C)CNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: MKLZADBVLSYJCS-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 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.49, ALogP 4.98, HBA 4, HBD 3, PSA 88.05, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1
InChIKey: AOPCSVWCNQOHJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 478.49, ALogP 3.74, HBA 7, HBD 3, PSA 162.25, QED 0.28
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCCC(=O)NO)c2ncc(C#N)cc12
InChIKey: IUPBOXMADLAZKH-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 391.48, ALogP 3.92, HBA 6, HBD 3, PSA 116.96, QED 0.23
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(CC3CCC(F)(F)CC3)CC2)CC1
InChIKey: AIFDWRDRQUXCAZ-HCGLCNNCSA-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 567.65, ALogP 6.96, HBA 6, HBD 3, PSA 73.31, QED 0.31
Compound (SMILES): FC(F)Oc1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: VBVMZSHPPUKQDJ-AAEUAGOBSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.34, ALogP 2.72, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc([C@H]4CC[C@H](O)CC4)n4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: RLORINWEAQOMDU-PGWJBFNOSA-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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 632.65, ALogP 6.94, HBA 7, HBD 2, PSA 68.93, QED 0.22
Compound (SMILES): CCc1cccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: JPIUJNJTRLTXHD-KESTWPANSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.55, ALogP 3.97, HBA 6, HBD 4, PSA 82.1, QED 0.59
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: UXASSBHWGAMIBB-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 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 509.61, ALogP 5.84, HBA 6, HBD 4, PSA 133.17, QED 0.09
Compound (SMILES): Nc1c(-c2cccc(O)c2)c2ncc(Cl)cc2[nH]c1=O
InChIKey: PAHYTUMAOQCSFD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant N-terminal GST-Thrombin-tagged human WEE1 (215 to 646 end residues) incubated for 45 min in presence of ATP by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.71, ALogP 2.53, HBA 4, HBD 3, PSA 92, QED 0.64
Compound (SMILES): CC(C)(NC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O)C(=O)O
InChIKey: LZUQIZNRJXFSNH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged recombinant truncated human PHD2 (181 to 426 residues) extracted from Escherichia coli BL21 DE3 cells using HIF-1alpha CODD/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.37, ALogP 1.14, HBA 6, HBD 3, PSA 117.86, QED 0.71
Compound (SMILES): Clc1ccc(C(c2ccccc2)N2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1
InChIKey: WIXDXADAEPTSBM-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 = 38420 nM (pChEMBL 4.420000076293945)
Descriptors: MW 444.97, ALogP 5.3, HBA 5, HBD 0, PSA 45.4, QED 0.4
Compound (SMILES): COc1ccc(NC(=S)N[C@H](C)c2ccc(Br)cc2)cc1
InChIKey: BWOTVNZHOZKYNZ-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 365.3, ALogP 4.51, HBA 2, HBD 2, PSA 33.29, QED 0.78
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OC3CCOC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: YUTLILWFJFUCDA-OWJIYDKWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 466.58, ALogP 2.36, HBA 7, HBD 3, PSA 95.95, QED 0.52
Compound (SMILES): CCCCCCCCNc1cc(O)cc(OCC2CCCCO2)n1
InChIKey: BEAFNRXVWCKZGK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 336.48, ALogP 4.51, HBA 5, HBD 2, PSA 63.61, QED 0.58
Compound (SMILES): O=C1Cc2cc(-c3ccncc3)ccc2CCN1c1ccccc1
InChIKey: KJTCECHQBDUYIN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal-His6-tagged_ZB_TEV fused ROCK2 catalytic domain (19 to 417 residues) (unknown origin) expressed in insect High Five cells assessed as inhibition constant in presence of ATP at >> Km concentration
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 314.39, ALogP 3.88, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1Br)c1cccc(Cl)c1
InChIKey: MHRIBWBSMFZDCZ-SNAWJCMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.5, ALogP 5.17, HBA 3, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(Cc4cccnc4)CC3)C2=O)cc1
InChIKey: NRWPNQIDUYABAM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 471.56, ALogP 3.04, HBA 6, HBD 2, PSA 89.01, QED 0.42
Compound (SMILES): O=C(Nc1ccc(C2CCC(F)(F)CC2)cc1)Nc1c[nH]c2ccc(Cl)cc12
InChIKey: KBADUNGUPYKWOD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of STING in mouse RAW-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.86, ALogP 6.76, HBA 1, HBD 3, PSA 56.92, QED 0.44
Compound (SMILES): C#CCCC(=O)NCCCOc1ccc(C(=O)N[C@H](CC(=O)O)Cc2ccc(OCCCNc3cc(OC)ccn3)cc2)cc1
InChIKey: APSZGOIFSGXEFH-MHZLTWQESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Competitive binding affinity to human Integrin alpha5beta1 incubated for 1 hrs in presence of fibronectin by ELISA based spectrophotometric analysis
Measurement: IC50 = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 616.72, ALogP 4.09, HBA 8, HBD 4, PSA 148.11, QED 0.11
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1F)CN2c1ccccc1
InChIKey: PPRDAGKLSBUUQV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 1814.9 nM (pChEMBL 5.739999771118164)
Descriptors: MW 505.55, ALogP 2.76, HBA 6, HBD 2, PSA 98.12, QED 0.41
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CF)c(C)nc21
InChIKey: WYMHUHYVZWZYSY-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to recombinant human PKMYT1 incubated for15 mins by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 359.36, ALogP 1.43, HBA 7, HBD 3, PSA 129.16, QED 0.65
Compound (SMILES): CC(=O)Oc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: YHJJBPKCZILPOU-OXUGHYDXSA-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 454.61, ALogP 5.35, HBA 4, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): CCn1c(N[C@@H]2CCN(C(=O)c3ccc(OC)cn3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: QCXVQYVNHNWVFI-CYBMUJFWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 417.9, ALogP 2.52, HBA 7, HBD 1, PSA 89.35, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)c1
InChIKey: GATZOIFXJGEZHA-GOSISDBHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 516.58, ALogP 3.27, HBA 6, HBD 4, PSA 133.99, QED 0.37
Compound (SMILES): CS(=O)(=O)CC[C@@H](NC(=O)c1cnc(C(F)(F)F)nc1Oc1ccccc1)C1CC1
InChIKey: DEBAMCMTEHPVFT-OAHLLOKOSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal Hexa-histidine-tagged human recombinant WRN helicase domain (517 to 945 residues) extracted from Baculovirus infected Sf9 cells by fluorescence based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.45, ALogP 3.23, HBA 6, HBD 1, PSA 98.25, QED 0.67
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)N1CCOC(c2ccc(F)cc2)C1
InChIKey: IBRPAESJKLSSFT-GINXKRCJSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 681.67, ALogP 5, HBA 6, HBD 3, PSA 136.48, QED 0.3
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(C#CCN4CCCC4)cc23)n1
InChIKey: DQNJNAYXBYQHQN-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 317.4, ALogP 2.65, HBA 4, HBD 2, PSA 70.83, QED 0.71
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCOCC4)cc3OC)n2)c2ccccc21
InChIKey: JRFADJDPVCNRHK-BMSJAHLVSA-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 = 187.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 484.56, ALogP 4.35, HBA 8, HBD 2, PSA 93.54, QED 0.38
Compound (SMILES): COc1ccc(Oc2c(I)cc(CCC(=O)N3CCCCC3)cc2I)cc1
InChIKey: BSADZLKPIPYYNG-UHFFFAOYSA-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 591.23, ALogP 5.64, HBA 3, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): c1ccc(CCN(CCc2ccc3nc[nH]c3c2)CC2CC2)cc1
InChIKey: POSRAUVDTKPFLA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human KOR by radioligand binding assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 319.45, ALogP 4.06, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CN(C(=O)N3CCOCC3)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: YXSKGGGOAINTSB-VWLOTQADSA-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 = 9.14 nM (pChEMBL 8.039999961853027)
Descriptors: MW 651.74, ALogP 3.44, HBA 12, HBD 0, PSA 130.5, QED 0.28
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CC4)nc3C)oc12
InChIKey: RNVAHSYTHREYLC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 541.62, ALogP 7.15, HBA 6, HBD 2, PSA 93.28, QED 0.24
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5C(=O)Cc4cccc(Cl)c4)nc3)n2)cn1
InChIKey: WMYGUGLCHABNIO-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.04, ALogP 4.78, HBA 7, HBD 0, PSA 80.04, QED 0.32
Compound (SMILES): S=C(NCCc1ccccc1)Nc1cccc(Cl)c1
InChIKey: JZXHNGIDUAFDLY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 79300 nM (pChEMBL 4.099999904632568)
Descriptors: MW 290.82, ALogP 3.87, HBA 1, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4nc(F)ccc4F)ccc3F)n(-c3ccncn3)c2C1
InChIKey: MMOYRTXNKSHSMZ-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 464.41, ALogP 3.96, HBA 7, HBD 0, PSA 86.03, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c([N+](=O)[O-])cccc3c(=O)[nH]2)cc1
InChIKey: ODVNULDGCIKONH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 323.35, ALogP 3.8, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): COc1ccc(F)cc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: FLTPBFLCVDQLPM-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 338.36, ALogP 1.7, HBA 5, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): C=C(COC)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: XGLCIUBPXXLOCE-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 548.6, ALogP 5.11, HBA 8, HBD 2, PSA 133.73, QED 0.24
Compound (SMILES): Cc1cccc(-c2csc(-c3cccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)c3)n2)c1
InChIKey: LFGUKFQFOJUGNO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 552.12, ALogP 6.48, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): CC[C@@H](c1cc(-c2ccc(N)nc2)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: YRLUYIQBVFUUHF-QFIPXVFZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKal (unknown origin) using H-D-Pro-Phe-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 514.98, ALogP 4.19, HBA 10, HBD 1, PSA 126.63, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 2263 nM (pChEMBL 5.639999866485596)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): CCn1c(N[C@@H]2CCN(C(=O)c3ccc(-c4ccccc4)cn3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: HHARCTVDZIAPSF-LJQANCHMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.97, ALogP 4.18, HBA 6, HBD 1, PSA 80.12, QED 0.59
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1C(=O)NC1CCCC1
InChIKey: RNYGYAXMBBLZOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 354.46, ALogP 2.12, HBA 6, HBD 3, PSA 97.86, QED 0.78
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)F)CC3)S(=O)(=O)N1
InChIKey: UBCOSZCQSHGINR-SNVBAGLBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 by mobility shift assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 407.41, ALogP 1.2, HBA 5, HBD 3, PSA 98.74, QED 0.62
Compound (SMILES): C[C@@H](c1ccncc1)N(C)/C(=N\C#N)NC1COCC1(F)F
InChIKey: MOPLNOSOYOMNJU-NUHJPDEHSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 309.32, ALogP 1.54, HBA 4, HBD 1, PSA 73.54, QED 0.52
Compound (SMILES): NS(=O)(=O)c1nc2cc(F)c(F)cc2s1
InChIKey: NHQVYALNXSOQQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 250.25, ALogP 1.22, HBA 4, HBD 1, PSA 73.05, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)B(O)OCC2
InChIKey: LECBJPBIQDAZME-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 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 300.1
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIKey: SMFVVAPPTMEMEP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of CM5 chip-immobilized recombinant human IDO1 assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 469.54, ALogP 5.32, HBA 6, HBD 1, PSA 63.99, QED 0.23
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(-c4ccccc4)c3)n(-c3ccncc3)c2C1
InChIKey: PASXRDJMRHULRX-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 392.46, ALogP 4.63, HBA 4, HBD 0, PSA 51.02, QED 0.48
Compound (SMILES): OCC1(c2cccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)c2)CC1
InChIKey: JHGUYJYSCQBYDN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.43, ALogP 7.8, HBA 4, HBD 1, PSA 55.49, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(NC5CC(F)(F)C5)ccn4)nn3)s2)cc1
InChIKey: HLLFZOXKJKWNHJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity against mouse P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 138.4 nM (pChEMBL 6.860000133514404)
Descriptors: MW 545.6, ALogP 3.33, HBA 10, HBD 2, PSA 131.76, QED 0.34
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(/C=N/N3CCCC3)cc2)cc1)C(=O)NO
InChIKey: RCPSEYRIHQUCIH-COATZDGTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazolum as substrate preincubated for 5 mins followed by substrate addition ande measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 1.5, HBA 6, HBD 4, PSA 114.26, QED 0.24
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCn4cc(CCCCN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: OEXXMASDUSIXLT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 767.84, ALogP 2.36, HBA 14, HBD 4, PSA 210.21, QED 0.04
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cnn(C(C)C)c4)CC3)C2)C1
InChIKey: JLTBWCHYAXZXNQ-OAQYLSRUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Modulatory activity at M1 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.59, ALogP 3.8, HBA 7, HBD 0, PSA 66.73, QED 0.66
Compound (SMILES): COc1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1OC
InChIKey: JGMTXUHWORNECO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 544.61, ALogP 2.08, HBA 8, HBD 3, PSA 171.12, QED 0.39
Compound (SMILES): Cc1ccccc1C(CCN(C)C)Oc1cccc2c1OCO2.O=C(O)C(=O)O
InChIKey: ZKWMVOSJMSSNQI-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 247.4 nM (pChEMBL 6.610000133514404)
Descriptors: MW 313.4, ALogP 3.8, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): O=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)N1c1csc(Nc2ccccc2)n1
InChIKey: XXLFDXWVPBNPQA-YVLHZVERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.5, ALogP 5.61, HBA 6, HBD 2, PSA 78.09, QED 0.42
Compound (SMILES): CCCCCCCO/N=C(/C)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: ZJZJKAFBDAVUHJ-STZFKDTASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as inhibition constant
Measurement: Ki = 116.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 393.51, ALogP 2.93, HBA 7, HBD 1, PSA 112.46, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3ccccn3)cs2)c1
InChIKey: TVAYBYCDTFCBBD-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 373.46, ALogP 3.43, HBA 5, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): CNCCC(=O)Nc1cc(Nc2cnnc(-c3cc(Cl)ccc3F)c2)ccn1
InChIKey: CFGGEDZVGMXUJY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human A549 cells assessed as reduction in TGF-beta1 induced SMAD2 phosphorylation incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.85, ALogP 3.62, HBA 6, HBD 3, PSA 91.83, QED 0.56
Compound (SMILES): Cc1c(CN2CCC(C(=O)N3CCCC3C(=O)NO)CC2)cccc1-c1ccccc1
InChIKey: UTMIJRQQBSSTJN-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 421.54, ALogP 3.37, HBA 4, HBD 2, PSA 72.88, QED 0.57
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: YLUDEXOYZZSKIW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 448.41, ALogP 3.84, HBA 6, HBD 0, PSA 76.8, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: VAHSIDFJIWDODQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 535.58, ALogP 4.02, HBA 8, HBD 3, PSA 154.64, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc(C(C)C)cc2=O)cc1
InChIKey: YOUJHCYSZQUDTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 318.39, ALogP 3.25, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): O=[N+]([O-])c1cnc(N(Cc2ccc3ccccc3c2)C2CCS(=O)(=O)C2)nc1Cl
InChIKey: REXZVPXTORQSMO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe04-nitroanilide as peptide substrate preincubated for 14 hrs followed by substrate addition and measured immediately by chymotrypsin-coupled PPIase assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.89, ALogP 3.39, HBA 7, HBD 0, PSA 106.3, QED 0.35
Compound (SMILES): CC(=O)c1cccc(CCOc2ccc(F)cc2C(N)=O)c1
InChIKey: TXTLTVQCOCJFQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human full-length PARP2 expressed in bacterial expression system assessed as reduction in enzyme mediated autoPARylation using NAD+ as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by immunoblot analysis
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 301.32, ALogP 2.75, HBA 3, HBD 1, PSA 69.39, QED 0.83
Compound (SMILES): CCn1cc(C)c2c([C@H](O)c3cnc(C(F)(F)F)c(Cl)c3)n(C)nc2c1=O
InChIKey: AQRBEFZJDARJFG-CQSZACIVSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.79, ALogP 3.21, HBA 6, HBD 1, PSA 72.94, QED 0.73
Compound (SMILES): O=C(O)c1ccnc(NC(=O)c2ccc(OCCCc3ccccc3)cc2)c1
InChIKey: OFNNBSCWANHPFA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.41, ALogP 4.04, HBA 4, HBD 2, PSA 88.52, QED 0.58
Compound (SMILES): CS(=O)(=O)NC(=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: NUIRLFZGXQBPBV-UHFFFAOYSA-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 573.15, ALogP 3.01, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): CCCCCCCCCc1cc(OC)cc(OCC2CCCCO2)n1
InChIKey: LIOYWYRJZMEGBN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.52, ALogP 5.33, HBA 4, HBD 0, PSA 40.58, QED 0.48
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)c(Cl)c2)cc1
InChIKey: YFVCOTJEJSKXMH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.79, ALogP 8.12, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): COc1ccc(Oc2c(I)cc(CCC(=O)NS(C)(=O)=O)cc2I)cc1
InChIKey: QWNKJAVPXAKJRK-UHFFFAOYSA-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 > 4810 nM (pChEMBL 5.317999839782715)
Descriptors: MW 601.2, ALogP 3.71, HBA 5, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3cc(F)ccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: WNPFCLCSMBEHQG-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 509.95, ALogP 5.44, HBA 4, HBD 2, PSA 95.58, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)[C@@H]1CC(=O)N(C[C@@H]2CCCNC2)C1
InChIKey: RBZIYGFPUJDENM-VQIMIIECSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 479.97, ALogP 3.84, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): O=C1CC(=O)N(c2ccc(NC(=O)c3cccnc3F)cc2)c2ccc3ccccc3c2N1
InChIKey: SGPYRNLEJWEJDR-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 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 440.43, ALogP 4.63, HBA 4, HBD 2, PSA 91.4, QED 0.36
Compound (SMILES): CCc1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: MKJZSJQTSMZMLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-fused human PPAR-delta transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 410.51, ALogP 4.55, HBA 3, HBD 1, PSA 70.08, QED 0.73
Compound (SMILES): COc1ccccc1-c1csc(C(=O)Nc2cc(Cl)cc(NS(C)(=O)=O)c2)c1
InChIKey: SLENIDPWBVNSST-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 436.94, ALogP 4.7, HBA 5, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCOCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: WYEWZKIVWRKJLX-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 479.57, ALogP 2.23, HBA 8, HBD 2, PSA 122.37, QED 0.5
Compound (SMILES): OB1OCCc2ccc(NC(=S)Nc3ccccc3)cc21
InChIKey: AYGYVEJRZONADM-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 = 295.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 298.18
Compound (SMILES): Cc1c[nH]c2nccc(-c3ccc4c(c3)CC(=O)N(c3ccccc3)CC4)c12
InChIKey: CKBZURDQQVQVBS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal-His6-tagged_ZB_TEV fused ROCK2 catalytic domain (19 to 417 residues) (unknown origin) expressed in insect High Five cells assessed as inhibition constant in presence of ATP at Km concentration
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.45, ALogP 4.67, HBA 2, HBD 1, PSA 48.99, QED 0.56
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(NC(=O)S(=O)(=O)CC(F)(F)F)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: LENKZFDDQZKOMF-GOSISDBHSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 645.54, ALogP 3.25, HBA 10, HBD 1, PSA 134.17, QED 0.34
Compound (SMILES): CC(C)(Oc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1)C(=O)O
InChIKey: OOQNFDBMEAEQOL-JCNLHEQBSA-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 496.48, ALogP 5.34, HBA 5, HBD 3, PSA 106.12, QED 0.46
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2[C@@H](C)O)cc1
InChIKey: SPRLCVITIFYMRL-IOVVEOIZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 750.1, ALogP 2.91, HBA 6, HBD 8, PSA 185.15, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: ALNCCXFHIIXCKL-LJQANCHMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 530.6, ALogP 2.94, HBA 6, HBD 4, PSA 133.99, QED 0.34
Compound (SMILES): CN(C)c1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: SJTCKVGQNLJKSV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 397.48, ALogP 4.14, HBA 4, HBD 1, PSA 52.65, QED 0.64