lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc(COc2ccccc2/C=C2/CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: DOCUOMGKWSSNJO-UNOMPAQXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using FS-3 as substrate preincubated with compound for 10 mins followed by substrate addition measured for 30 mins by fluorometric kinetic assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 446.89, ALogP 4.36, HBA 4, HBD 1, PSA 89.7, QED 0.45
Compound (SMILES): C[C@@H]1CCNc2c(C(=O)NC/C=C/S(C)(=O)=O)cccc21
InChIKey: PMEBXGMVJYIORO-LLMHMKPQSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of His-tag recombinant CHIKV nsP2 protease (1006 to 1326 residues) assessed as inhibition using QSY21-QLEDRAGAGIIETPRGL (Cy5)-NH2 peptide based substrate incubated for 1 hrs bty fluorescence assay
Measurement: IC50 = 117.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 308.4, ALogP 1.89, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): CCn1ccc(-c2cc(-c3ccn(CC)n3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: VTIPLDDLDFBFRJ-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.67, ALogP 5.19, HBA 7, HBD 1, PSA 77.21, QED 0.3
Compound (SMILES): O=C(O)/C(=N\Nc1ccccc1)C(=O)C(F)(F)F
InChIKey: ALCPZTNGYDYIIF-CHHVJCJISA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenylacetate as substrate assessed as release of 4-nitrophenol by spectrophotometric analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 260.17, ALogP 1.67, HBA 4, HBD 2, PSA 78.76, QED 0.49
Compound (SMILES): N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCN2CC(=O)NCC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: RKOIKQJKAURNHQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 656.14, ALogP 2.31, HBA 9, HBD 5, PSA 193.2, QED 0.07
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc12
InChIKey: VJTHZJTVKMYLTF-KSVNGYGVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 8His and SUMO tagged SARS-CoV-2 nsp14 N7-methyltransferase activity extracted from Escherichia coli using S-Adenosyl-L-methionine as substrate incubated for 30 mins by mass spectrometry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.4, ALogP 0.08, HBA 11, HBD 4, PSA 178.62, QED 0.32
Compound (SMILES): COc1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(OCCCNCC3CCCO3)c2cc1OC
InChIKey: BSTIRUVXMILTHF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 18.36 nM (pChEMBL 7.739999771118164)
Descriptors: MW 490.52, ALogP 5.48, HBA 6, HBD 1, PSA 61.84, QED 0.38
Compound (SMILES): O=C(O)[C@@H]1[C@H](F)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: JOMIQACIFOZUDR-HBISKKNYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 459.53, ALogP 4.94, HBA 3, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): CC(C)OC(=O)c1ccc(COc2ccccc2/C=C2/CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: GVOPEFIFYNCWBV-HMAPJEAMSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using FS-3 as substrate preincubated with compound for 10 mins followed by substrate addition measured for 30 mins by fluorometric kinetic assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 489.96, ALogP 5.83, HBA 5, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): Cn1cc2cc(-c3ncc4c(cc(CN5CC[C@H](N)C5)n4C)c3-c3ccc(C#N)c(F)c3)ccc2n1
InChIKey: OMLCVEMWXNVWJH-NRFANRHFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 479.56, ALogP 4.34, HBA 7, HBD 1, PSA 88.69, QED 0.41
Compound (SMILES): c1ccc(Nc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1
InChIKey: MAMNHUXOSCIRSF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.45, ALogP 5.95, HBA 6, HBD 1, PSA 68.25, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)ccc2O)cc1OC
InChIKey: PSIYEXPRKAXTMF-JXMROGBWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 510.51, ALogP 3.62, HBA 9, HBD 1, PSA 123.85, QED 0.22
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccn34)nc2N1C1CCNCC1
InChIKey: SQOLXUGRJNPDOA-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.39, ALogP 1.87, HBA 6, HBD 1, PSA 71.76, QED 0.76
Compound (SMILES): [2H]C([2H])([2H])C([2H])([S+]([O-])c1ccccc1Nc1nc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)ncc1Cl)C([2H])([2H])[2H]
InChIKey: HEZFNUSPRZPHLI-CIELXEIOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 586.16, ALogP 5.26, HBA 9, HBD 3, PSA 117.71, QED 0.18
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: TVTINLFHNUAYJP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 704.83, ALogP 6.76, HBA 10, HBD 2, PSA 145.4, QED 0.09
Compound (SMILES): Cc1cc(-c2nc3ccc(-c4cc(C)c(=O)n(C)c4)c(Oc4ccccc4)c3[nH]2)cn(C)c1=O
InChIKey: SELJQVPWBBGCOI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of [Lys(5,8,12,16)Ac]H4(1 to 21)-biotin from GST-tagged BRD4 BD1 (unknown origin) incubated in dark for 3 hrs by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 452.51, ALogP 4.7, HBA 6, HBD 1, PSA 81.91, QED 0.43
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN(C)CCCCCCOc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIKey: XCRZYFWVSPFQKV-RUDCESOPSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1002.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(OCC3OC(n4ccc(N)nc4=O)C(F)(F)C3O)cc2)C(C)C)C1=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: AHNSETBHQFMKNY-QAXKENMKSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal His/GST-tagged recombinant human ROR1 (453 to 783 residues) extracted from baculovirus infected insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 3997.4
Compound (SMILES): CC(c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
InChIKey: VTAUBQMDNJOEAK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 wild type PLpro extracted from Escherichia coli Rosetta 2(DE3) cells by fluorescence based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.5, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(n2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CC2)CC1
InChIKey: PJVKFGOOYYTRPN-XMMPIXPASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 503.65, ALogP 2.41, HBA 6, HBD 2, PSA 89.01, QED 0.63
Compound (SMILES): CCN(CC)CCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: BFIKJUDCRRKFMU-PLQXJYEYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 731.97, ALogP 8.43, HBA 9, HBD 0, PSA 116.28, QED 0.17
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(C)C)C(=C)[C@@H]3C[C@H]12
InChIKey: NXMQRDBZGKMLNI-SDDMXSHDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.7, ALogP 5.05, HBA 7, HBD 3, PSA 136.82, QED 0.18
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Oc3ccc(B(O)O)cc3)cc2)[C@H]1NC(C)=O
InChIKey: OIDSWMVQERXOSW-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 510.4
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4cnc(F)cc4C)CC3)cc2[nH]c1=O
InChIKey: LHTXWAVCOLEKHD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP1 by fluorescence anisotropy assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.46, ALogP 2.65, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: UACKRCXQZPISQU-WDSKDSINSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.04
Compound (SMILES): CC(=O)Nc1ccc(CN(C)[C@H](C)c2cccc3ccccc23)cc1
InChIKey: PDUZYYVCQOQIJK-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 papain-like protease (PLpro) incubated for 30 mins by FRET assay
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 332.45, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CCOC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: YRSZKOWUFODJSM-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 413.48, ALogP 4.9, HBA 4, HBD 2, PSA 84.08, QED 0.44
Compound (SMILES): CC(c1cccc(OC(=O)NCCc2c[nH]c3ccccc23)c1)N(C)C
InChIKey: NBJRQXGWAYOEEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 24.47 nM (pChEMBL 7.610000133514404)
Descriptors: MW 351.45, ALogP 4.12, HBA 3, HBD 2, PSA 57.36, QED 0.7
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIKey: YDKGAFLLEDYAIB-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 377.4, ALogP 2.01, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): Cc1ccc(-n2nnnc2CNC(=O)Nc2cccs2)cc1C
InChIKey: KOLVWRNNOTUMCZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR (unknown origin)
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 328.4, ALogP 2.66, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): CCN1Cc2nc(Nc3cc(OC)c(-c4cccc5c4ncn5C)nc3C(N)=O)ccc2C12CCOCC2
InChIKey: IEKFJTUMPJIWIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 513.6, ALogP 3.72, HBA 9, HBD 2, PSA 120.42, QED 0.4
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(NCCCN2CCOCC2)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: PNLOMASXDHSRPX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 606.51, ALogP 4.77, HBA 8, HBD 2, PSA 105.56, QED 0.26
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(=O)(=O)NCCO)cc3)CC2)ncc1CO
InChIKey: VPDKANRXSFBHPO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 618.76, ALogP 3.79, HBA 10, HBD 4, PSA 149.8, QED 0.18
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(-c3ccccc3)cc21)NC1(C(=O)O)CCCCC1
InChIKey: PSOPXXBDGZDEIU-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) assessed as cleavage of YTAFTIPSI
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.43, ALogP 3.17, HBA 5, HBD 2, PSA 101.54, QED 0.69
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(SC(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: JEMCGNDRKQMUOW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.43, ALogP 5.73, HBA 5, HBD 3, PSA 80.04, QED 0.34
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: JTOFZBCJFMAPOW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.46, ALogP 4.58, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): N/C(=N\O)c1ccc(NC(=O)Nc2ccc3ncccc3c2)cc1
InChIKey: YFSMREHZFNSCKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 321.34, ALogP 2.97, HBA 4, HBD 4, PSA 112.63, QED 0.26
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)C6CCCO6)CC5)C4)ccc23)c1
InChIKey: MMPZOHUWOWIMFD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 692.33, ALogP 5.35, HBA 7, HBD 3, PSA 110.85, QED 0.25
Compound (SMILES): CCCCC(=O)N1CCCC2(CCN(c3ccccc3-c3nnn[nH]3)C2)C1
InChIKey: CUCVMFQAMWVOLO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO-K1 cells co-expressing GNA14 assessed as inhibition of Val5-Angiotensin-II induced IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 368.49, ALogP 2.88, HBA 5, HBD 1, PSA 78.01, QED 0.88
Compound (SMILES): CCn1ccc2c([C@](O)(c3cnc(C(F)(F)F)c(Cl)c3)C3CC3)n(C)nc2c1=O
InChIKey: HFRYKRJUKQOELB-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 426.83, ALogP 3.47, HBA 6, HBD 1, PSA 72.94, QED 0.69
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccccc2)c1
InChIKey: QFYSXZKQIVIDLX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 270.29, ALogP 2.43, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3nc(C#N)sc3c2)n1
InChIKey: FTFCFCYNZIUDKW-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 424.49, ALogP 5.65, HBA 8, HBD 1, PSA 107.51, QED 0.41
Compound (SMILES): CN(C)c1ccc(-c2ccc3cc(C#N)c(=N)oc3c2)cc1
InChIKey: CMDCOKWODFLOER-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (unknown origin) assessed as dissociation constant
Measurement: Kd = 547.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 289.34, ALogP 3.52, HBA 4, HBD 1, PSA 64.02, QED 0.78
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1cnc2ncccn12
InChIKey: NVUJWIWGALPQFA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 453.45, ALogP 1.94, HBA 7, HBD 0, PSA 87.88, QED 0.55
Compound (SMILES): C[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1CCCCCCNC(=N)N
InChIKey: JPGQIWFPVMCFHK-JMHOIKKCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 785.95, ALogP 0.44, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(-c5ncc(Cl)cn5)c(C)cn4n3)n2)C[C@@H]1F
InChIKey: DSUBEZGQZWFNOO-LSDHHAIUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.9, ALogP 2.97, HBA 10, HBD 1, PSA 98.29, QED 0.49
Compound (SMILES): O=C(CN1C(=O)COc2ccc(-c3ccccc3)cc21)NC1(C(=O)O)CCCCC1
InChIKey: LVTCULNFHJHEPF-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) assessed as cleavage of YTAFTIPSI
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 408.45, ALogP 2.98, HBA 4, HBD 2, PSA 95.94, QED 0.79
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIKey: MPJURNPNPDQYSY-LEWJYISDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU-243 from Sabra rat brain synaptosome CB1 receptor assessed as inhibition constant incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.58, ALogP 7.36, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCCCNC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1
InChIKey: KVMQLRDHTSYSGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 585.7, ALogP 2.9, HBA 8, HBD 3, PSA 135.76, QED 0.28
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCC3CC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: VMKLTAACNYFJPH-ZRZAMGCNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 686.89, ALogP 8.49, HBA 8, HBD 0, PSA 113.04, QED 0.21
Compound (SMILES): CC(C)c1ccccc1NC(=O)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: BJZTYWTYXQPFKP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.55, ALogP 5.56, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7c(Cl)cccc75)C6(C)C)CC4)CC3)no2)C(C)C)cc1
InChIKey: ZMDQNICGZRRDHD-CXACOAFGSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 957.64, ALogP 8.77, HBA 12, HBD 2, PSA 149.93, QED 0.13
Compound (SMILES): Nc1cc(OCCF)c(C(=O)CCC2CCN(CC3CCCCC3)CC2)cc1I
InChIKey: DDQJZNMIZGHBBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor assessed as inhibition constant incubated for 60 mins
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 516.44, ALogP 5.48, HBA 4, HBD 1, PSA 55.56, QED 0.27
Compound (SMILES): COc1ccc(Nc2ncc3cc(-c4c(C)ccc(O)c4C)c(=O)n(C)c3n2)nc1
InChIKey: ZJYQTZCQYFHAFJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to PKMYT1 (unknown origin) assessed as dissociation constant
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 403.44, ALogP 3.47, HBA 8, HBD 2, PSA 102.16, QED 0.54
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-n3nnc4ncc(Cl)cc43)ccc12)C(=O)O
InChIKey: OHDFOGGXZSCGHF-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.88, ALogP 3.01, HBA 8, HBD 3, PSA 156.11, QED 0.28
Compound (SMILES): Cc1cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC3CCOCC3)c2-c2ccc(C#N)c(F)c2)cc(C)c1C
InChIKey: RNGMVRLGYWFIFU-NDEPHWFRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 551.71, ALogP 6.27, HBA 6, HBD 1, PSA 80.1, QED 0.31
Compound (SMILES): C=CS(=O)(=O)Nc1cc(OC)c(OC)cc1C(=O)OC
InChIKey: QDVNKSQNEDKCQU-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 19060 nM (pChEMBL 4.71999979019165)
Descriptors: MW 301.32, ALogP 1.38, HBA 6, HBD 1, PSA 90.93, QED 0.8
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ncccc1OCc1cccc(Cl)c1
InChIKey: YQQQVQOQLBPTDR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Inhibition of human recombinant CypD extracted from Escherichia coli assessed as refolding of RNAase T1 by fluorescence based spectrofluorometry analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 398.81, ALogP 4.87, HBA 5, HBD 2, PSA 106.39, QED 0.45
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC3(C)COC3)cc21
InChIKey: ZFBZDYLFNBXRHV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 468.56, ALogP 3.48, HBA 5, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3ccccc3)o2)c(C(=O)O)c1
InChIKey: PEYPNHICDUKODW-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.43, ALogP 5.57, HBA 4, HBD 2, PSA 88.77, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)ccc2O)cc(OC)c1OC
InChIKey: IYSQJGOQFVGLMC-CSKARUKUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 540.53, ALogP 3.62, HBA 10, HBD 1, PSA 133.08, QED 0.19
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: JBLVEUZZNXAPKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 5569 nM (pChEMBL 5.25)
Descriptors: MW 620.55, ALogP 4.1, HBA 6, HBD 3, PSA 152.66, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)cc34)s2)cc1
InChIKey: VPHPRDRAWMMZJP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.54, ALogP 5.55, HBA 9, HBD 2, PSA 115.06, QED 0.24
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)NC[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]3C2)CC1
InChIKey: IHLDEJCPPIPVIR-VTFDZIMYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 151.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 814.12, ALogP 5.1, HBA 9, HBD 6, PSA 177.89, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(Nc2nc(Nc3ccc4[nH]c(=O)oc4c3)ncc2Cl)c1
InChIKey: DNACPIIWHDMDKX-FMIVXFBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.93, ALogP 5.7, HBA 7, HBD 4, PSA 124.94, QED 0.21
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccccc1F.O=C(O)C(=O)O
InChIKey: WYHRGBQMVGOLRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/c3ccccc3NC(=O)c3ccc(F)c(F)c3)cc1)CC2
InChIKey: SFFVJTVACMZNQJ-BSRQYYOTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 108.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 556.61, ALogP 7.25, HBA 6, HBD 1, PSA 75.52, QED 0.22
Compound (SMILES): CCCCn1c(=O)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc21
InChIKey: WCWQOKUQFJKNDW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 400.48, ALogP 5.02, HBA 4, HBD 1, PSA 64.23, QED 0.47
Compound (SMILES): O=C(c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)F)n2n1)N1C[C@H]2CCCC[C@H]2C1
InChIKey: QPSDVLHNWSVGEH-GASCZTMLSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.89, ALogP 5.25, HBA 4, HBD 0, PSA 50.5, QED 0.57
Compound (SMILES): COc1cc(F)ccc1[C@H]1COc2cc(O)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: PPKVPIRBYWUYFA-LEAFIULHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 481.54, ALogP 5.13, HBA 5, HBD 1, PSA 51.16, QED 0.48
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(C)C)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: KVIVYRKKFSUTIK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal His6-tagged human HSP90alpha (1 to 241 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 481.42, ALogP 4.74, HBA 4, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1cccc(F)c1.O=C(O)C(=O)O
InChIKey: DXMDZNWVKLTHBW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 303.33, ALogP 3.28, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): O=C(O)CCCCCCN1CCC(Oc2ccccc2Cc2ccccc2)CC1
InChIKey: IYNXAFXZSZBSQM-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 inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.54, ALogP 5.16, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): C=C(F)C(=O)NCc1c(CNC(=O)c2cnc3ncc(F)cn23)ccc(Oc2ccc(F)cc2)c1F
InChIKey: GXLPNNTYQUKIJN-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 499.42, ALogP 3.97, HBA 6, HBD 2, PSA 97.62, QED 0.28
Compound (SMILES): COC1(C(=O)N[C@@H](CCCN)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: DBAMXMMFUGUMNC-QFIPXVFZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 577.67, ALogP 2.86, HBA 11, HBD 4, PSA 164.79, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)cc23)s1
InChIKey: BUKFXFCGEICTPR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.96, ALogP 6.19, HBA 8, HBD 2, PSA 105.83, QED 0.23
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Br)cc3)cc(-c3ccccc3Cl)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: NIIFEVUIWLIZKK-XYPQWYOHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 incubated for 30 mins by microplate reader assay
Measurement: IC50 = 41.57 nM (pChEMBL 7.380000114440918)
Descriptors: MW 750.02, ALogP 4.6, HBA 12, HBD 2, PSA 164.27, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: IMKXCINVUIODSM-VXKWHMMOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 557.67, ALogP 2.23, HBA 7, HBD 5, PSA 172.74, QED 0.14
Compound (SMILES): CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: ZUWIDJYXRPTMQW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 420.49, ALogP 4.28, HBA 5, HBD 1, PSA 79.62, QED 0.52
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1ccc(F)cc1F)[C@@H]2c1ccc(NC2CN(CCCF)C2)cc1
InChIKey: SDWJZMDGLCIHQA-SHQCIBLASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 468.52, ALogP 5.43, HBA 4, HBD 2, PSA 44.73, QED 0.49
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](N)(c1ccc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: GKWZJBVGUPPWRO-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.85, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.67
Compound (SMILES): Cn1cnc(Nc2nc(-c3ccccc3O)nc3ccccc23)c1
InChIKey: UVTRYIARIKWFQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR C797S/T790M/Del19 mutant (unknown origin)
Measurement: IC50 = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 317.35, ALogP 3.48, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): Cc1cc(Oc2cc(C)nn2C)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: KDKGIVYGIAYFOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.35, ALogP 3.01, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: VLJVNHPBZHJKCV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 482.36, ALogP 7.55, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCCCCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: MDASRNAUMUWENG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1.649 nM (pChEMBL 8.779999732971191)
Descriptors: MW 901.08, ALogP 6.4, HBA 14, HBD 4, PSA 202.01, QED 0.04
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChIKey: MNOPHTXOYIDKKA-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.4, ALogP 1.71, HBA 5, HBD 2, PSA 104.81, QED 0.77
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)[C@H]2C=C[C@@H]1C2
InChIKey: OQMKEJGCDGJAKK-RZCHIYRCSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2nc(C#Cc3ccc4[nH]c(C)nc4c3)c3c(N)ncnc32)cc1
InChIKey: WKNZJMJFHJOUJU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 448.49, ALogP 3.17, HBA 7, HBD 3, PSA 127.4, QED 0.29
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)OCC(=O)NC1CC1
InChIKey: YSTIOIWFHFURDM-XBIRMSLCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 497.76, ALogP 8.46, HBA 3, HBD 1, PSA 55.4, QED 0.12
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc(NC3CCOCC3)cc2)/C1=C/c1ccnc2ccccc12
InChIKey: SPRRSOCARGECLP-ITYLOYPMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 447.54, ALogP 5.99, HBA 4, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)C(F)(F)F)CC5)C4)ccc23)c1
InChIKey: SXFGDKQVRYKLAP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 690.23, ALogP 5.73, HBA 6, HBD 3, PSA 101.62, QED 0.25
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nn(-c3cnn(CC4CC4)c3)c3c2CCN(c2ccccc2)C3=O)c1
InChIKey: IKNNLGYCPSPXRW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 496.53, ALogP 3.63, HBA 7, HBD 2, PSA 122.35, QED 0.4
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: AIZUZOZYGWNPIO-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 628.48, ALogP 5.52, HBA 10, HBD 1, PSA 129.95, QED 0.22
Compound (SMILES): Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3ccc(N4CCN(C)CC4)nc3C)nc2c1
InChIKey: OMJNFZGFIFDLNZ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.54, ALogP 4.07, HBA 6, HBD 2, PSA 81.17, QED 0.51
Compound (SMILES): COc1cccc(S2(=O)=N[Se]c3ccc(OC)cc32)c1
InChIKey: HFLLFCKNDVBGML-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.29
Compound (SMILES): O=C(CNC(=O)c1cccnc1C(=O)[O-])Nc1ccc(Cl)c(F)c1.[Na+]
InChIKey: QEIRLCCSNQEOIU-UHFFFAOYSA-M
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 351.72, ALogP 1.94, HBA 4, HBD 3, PSA 108.39, QED 0.76
Compound (SMILES): O=C(Nc1cncc(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1C1=CCC2(CC1)CC2
InChIKey: DDIVYQNHFRTAKA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of human recombinant KIF18A (1 to 374) assessed as luminescence measured after 70 mins by ADP-Glo motor assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 547.63, ALogP 4.05, HBA 7, HBD 3, PSA 124.52, QED 0.46