lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: SLMBMWIBJWYEMS-WPGLZZBSSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 584.55, ALogP 4.42, HBA 4, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): CCO[C@@H](c1cc(O)cc(O)c1)C(c1ccc(O)cc1)c1c(O)cc(O)cc1/C=C/c1ccc(O)cc1
InChIKey: OTAFLIIDAXMNRZ-PSCKXSSMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate incubated for 10 mins by fluorescence based plate reader analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 500.55, ALogP 6, HBA 7, HBD 6, PSA 130.61, QED 0.16
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2ccc(Nc3ncc(F)c(-c4c(C5CCC5)nn(C)c4C)n3)cc2N1C(C)C
InChIKey: NRTPGTCWQZKXFR-HXUWFJFHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 491.62, ALogP 5.31, HBA 7, HBD 1, PSA 79.18, QED 0.5
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)N1CCC[C@H](c2ccccc2)C1
InChIKey: XJMPZQXGQKJTAV-RCSBWOJUSA-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 661.71, ALogP 5.67, HBA 5, HBD 3, PSA 127.25, QED 0.28
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccn(-c3ccccc3C)n2)c1
InChIKey: MNFCSGNNZSSKJS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.51, ALogP 3.33, HBA 7, HBD 0, PSA 72.08, QED 0.49
Compound (SMILES): Cc1nc(C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)c(F)cc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: QEVFIYWZAGUZHS-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 = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 533.58, ALogP 6.72, HBA 6, HBD 2, PSA 93.28, QED 0.26
Compound (SMILES): O=C1NCCCCN[C@@H]2CC[C@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3cc1ccc23
InChIKey: YLHHXTKLLQPHBF-HUUCEWRRSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Binding affinity to CDK7/CyclinH (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 458.49, ALogP 4.09, HBA 5, HBD 4, PSA 94.73, QED 0.41
Compound (SMILES): Nc1c2c(nc3ccc(-c4ccc(F)nc4)cc13)CCCC2
InChIKey: IRECKSKASFTPJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 293.34, ALogP 3.9, HBA 3, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H]1CN(c2nc3cc(Cl)ccc3o2)CCCN1C(=O)c1cc(C)ccc1-n1nccn1
InChIKey: CRLKYMWQHWKXAE-FDDCHVKYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from recombinant human OX2R extracted from HEK293T membrane by radioligand binding assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 493.01, ALogP 5.14, HBA 7, HBD 0, PSA 80.29, QED 0.38
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N(C)Cc2ccc(F)cc2)c1
InChIKey: HHOZGEPOIPPTLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 5 mins
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 331.34, ALogP 3.67, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)n2)c2ccccc21
InChIKey: BRZAKKLIBFJRFV-HPRDVNIFSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 580.74, ALogP 4.73, HBA 9, HBD 2, PSA 90.79, QED 0.29
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(NC(=O)CCc3ccc(C(=O)NO)cc3)cc2)c2ccc(C#N)cc12
InChIKey: LRPVCPUPIWQPHD-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 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 529.6, ALogP 5.75, HBA 6, HBD 4, PSA 133.17, QED 0.12
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)B(O)OCC2
InChIKey: KSLYOAYMEHCMIH-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 = 982.5 nM (pChEMBL 6.010000228881836)
Descriptors: MW 192.97
Compound (SMILES): COc1nn(C2CCN(C)CC2)cc1-c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1OC(C)C
InChIKey: YSLICASDLPYAND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 593.71, ALogP 3.75, HBA 13, HBD 1, PSA 142.18, QED 0.29
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: FLRLAYBOOSONEK-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 666.66, ALogP 3.29, HBA 11, HBD 2, PSA 147.19, QED 0.3
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn2)c(=O)[nH]1
InChIKey: FEMHZCMEMLJSAI-ZETCQYMHSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 434.37, ALogP -0.98, HBA 9, HBD 8, PSA 255.51, QED 0.25
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: MKTDTVNSMKCRFX-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 329.72, ALogP 2.84, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(F)n3)cs2)c1
InChIKey: BGAVTWSYSCFTDV-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 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.45, ALogP 1.32, HBA 8, HBD 2, PSA 123.05, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(S(N)(=O)=O)cc2)nc1C(F)(F)F
InChIKey: SSTPRIZJHFHBIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA II assessed as inhibition constant
Measurement: Ki = 7.36 nM (pChEMBL 8.130000114440918)
Descriptors: MW 423.39, ALogP 2.24, HBA 7, HBD 2, PSA 128.45, QED 0.71
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)CC(C)C)ccc2nc1N
InChIKey: CSGBHAZUAYOHGC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM/MTA followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 < 35 nM (pChEMBL 7.455999851226807)
Descriptors: MW 416.45, ALogP 4.84, HBA 4, HBD 1, PSA 72.11, QED 0.65
Compound (SMILES): Fc1ccc2c(Cc3nnc(Sc4ccccn4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: ZVHPZVRBSBNQHN-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 433.52, ALogP 4.39, HBA 6, HBD 2, PSA 88.07, QED 0.38
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCOC2)ccc1C)n1cc(Cl)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: LDIYKNYAKFYBAP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells assessed as dissociation constant
Measurement: Kd = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 554.09, ALogP 6.57, HBA 7, HBD 2, PSA 81.07, QED 0.23
Compound (SMILES): Nc1nc(NCC2CCCNC2)cnc1Sc1cccc(Cl)c1Cl
InChIKey: DOYARXFWWJDZDR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to 4PCP WAVE chip-immobilized His-tagged full-length recombinant SHP2 (unknown origin) assessed as equilibrium dissociation rate by Grating-coupled interferometry
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 384.34, ALogP 3.93, HBA 6, HBD 3, PSA 75.86, QED 0.73
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(CO)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: CFUNBXJMYCNTSV-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 = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 527.6, ALogP 6.89, HBA 6, HBD 2, PSA 93.28, QED 0.25
Compound (SMILES): O=C(O)c1ccc(NC(=O)N2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1
InChIKey: FMPABYTYVMIVIF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) expressed in human HepG2 cells incubated for 24 hrs by cell based analysis
Measurement: EC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 515.4, ALogP 5.57, HBA 5, HBD 2, PSA 98.91, QED 0.45
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCc3ccc(F)cc3F)c2)s1
InChIKey: MOUQYNRIEHVZNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.63, ALogP 5.4, HBA 6, HBD 2, PSA 97.39, QED 0.33
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCCN3CCC(c4ccc5c(c4)C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)no2)C(C)C)cc1
InChIKey: ATCDGTRJVOCNNM-OTILMVSGSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 918.56, ALogP 8.33, HBA 12, HBD 2, PSA 155.92, QED 0.11
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nccs1
InChIKey: WRKPIAIMXOPJDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 362.44, ALogP 2.38, HBA 8, HBD 3, PSA 122.89, QED 0.64
Compound (SMILES): CN(C)C(=O)c1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: QYEQKPCMZHAMJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 461.49, ALogP 1.5, HBA 10, HBD 2, PSA 148.3, QED 0.44
Compound (SMILES): O=C(Cc1cc(F)ccc1Cl)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: KDGMBOBADQHZDY-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 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 487.92, ALogP 5.82, HBA 3, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): Cl.Cl.O=C(NCc1ccc(OCC(O)CN2CCN(c3noc4cc(F)ccc34)CC2)cc1)N(Cc1ccc(F)cc1)C1CCNCC1
InChIKey: ALQUNCZNTOHHTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HTR2B (unknown origin)
Measurement: IC50 = 621.2 nM (pChEMBL 6.210000038146973)
Descriptors: MW 634.73, ALogP 4.13, HBA 8, HBD 3, PSA 106.34, QED 0.23
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccc(O)cc2)c1
InChIKey: BAAHQBNJQQPYCE-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 = 14360 nM (pChEMBL 4.840000152587891)
Descriptors: MW 286.29, ALogP 2.13, HBA 4, HBD 5, PSA 119.97, QED 0.2
Compound (SMILES): COc1ccc(-c2ccc3ccc(OCCCCCCC(=O)NO)cc3n2)cc1I
InChIKey: DTPGOFZNWKIIHK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using acetylated-peptide substrate by fluorometric assay
Measurement: IC50 = 137.29 nM (pChEMBL 6.860000133514404)
Descriptors: MW 520.37, ALogP 5.35, HBA 5, HBD 2, PSA 80.68, QED 0.16
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2ccc(OCc3cn(Cc4cccc(Cl)c4Cl)nn3)cc2oc1=O
InChIKey: FFBBYYZZHIMDSJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 572.45, ALogP 3.77, HBA 9, HBD 1, PSA 111.72, QED 0.23
Compound (SMILES): Fc1ccc(Cc2nnc(SC3CCCC3)n2CCCc2c[nH]cn2)cc1
InChIKey: PPYQFNZXNKPRNJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 385.51, ALogP 4.4, HBA 5, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)OC3C2C(C)=NN3c2ccc(Cl)cc2)cc1
InChIKey: TWYWQYHEHYLECU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 408.89, ALogP 4.38, HBA 6, HBD 1, PSA 83.87, QED 0.81
Compound (SMILES): CCc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: WPEVDVYWRLMDBP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 586.65, ALogP 5.77, HBA 6, HBD 4, PSA 140.31, QED 0.18
Compound (SMILES): CC(C)c1onc(-c2ccccc2C(F)(F)F)c1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: YJYCHXRTTQNLRY-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 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 481.47, ALogP 7.43, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1sccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: WKEKKLGWLTZEHZ-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 472.33, ALogP 5.02, HBA 6, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CCSC2c2ccc(Cl)cc2)cc1
InChIKey: QBDZOGJFTFNIHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.89, ALogP 3.16, HBA 4, HBD 1, PSA 80.47, QED 0.88
Compound (SMILES): Nc1c(-c2ccc(C(F)(F)F)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: IULNPDSWIQLFIG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.73, ALogP 3.72, HBA 4, HBD 3, PSA 100.45, QED 0.47
Compound (SMILES): COc1ccc(C)c(-c2cc(C(=O)Nc3cccc(NS(C)(=O)=O)c3)sc2C)c1
InChIKey: ANVWKUXLUYVBDP-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 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 430.55, ALogP 4.66, HBA 5, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): COCCOCOc1c2c(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: WPKKVWJVWINQPT-ZRZAMGCNSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 720.9, ALogP 7.71, HBA 10, HBD 0, PSA 131.5, QED 0.1
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 glucan phosphatase activity using amylopectin as substrate by malachite green-based assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: DAGUCLUFVBYYHG-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 478.36, ALogP 5, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): N[C@H](CNC(=O)c1cc(Br)c(-c2ccccc2F)s1)C(=O)O
InChIKey: KPQHKRWXUOTZSZ-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 387.23, ALogP 2.46, HBA 4, HBD 3, PSA 92.42, QED 0.74
Compound (SMILES): CO[C@H]1CC=C2CCN3CCc4ccc(O)cc4[C@]23C1
InChIKey: HJMBLPWMTXSDPK-RDJZCZTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 240 mins by liquid scintillation counting method
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 271.36, ALogP 2.58, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): COC(=O)[C@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-IAGOWNOFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 (324 to 659 residues) (unknown origin) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4cnn5c4c(c3F)NC(=O)[C@H]5C)CC2)c(Cl)n1
InChIKey: AELLQVYIBGTHIR-GFCCVEGCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HTT (unknown origin) expressed in HEK cells incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.92, ALogP 2.42, HBA 7, HBD 2, PSA 95.39, QED 0.57
Compound (SMILES): c1ccc(CN2CCC3(CC2)CC(c2ccc4[nH]ccc4c2)CCO3)cc1
InChIKey: MNMPMQLVHWHIIM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 360.5, ALogP 5.1, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1-c1c(C(=O)O)[nH]c2c1CCc1ccccc1-2
InChIKey: CQEGUNAVDBBZOH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 in human HCT-116 cells by ELISA method
Measurement: IC50 = 45030 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.81, ALogP 4.81, HBA 2, HBD 2, PSA 62.32, QED 0.71
Compound (SMILES): O=C(O)CCCCCN1CCC(Oc2ccccc2Cc2ccccc2)CC1
InChIKey: HXVDWNRFHMSSIZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.52, ALogP 4.77, HBA 3, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): COc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: XECNFIQZGOVHDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 460.5, ALogP 2.11, HBA 10, HBD 2, PSA 133.31, QED 0.44
Compound (SMILES): COc1cc2ncnc(Nc3n[nH]c(C)c3C)c2cc1OC
InChIKey: ONFHUQFGBLGQIY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 2.73, HBA 6, HBD 2, PSA 84.95, QED 0.77
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccco1
InChIKey: JTRCZAZMTSAWEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 319.41, ALogP 2.83, HBA 5, HBD 2, PSA 80.29, QED 0.73
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2)n1
InChIKey: QBKSQYKKBCLRQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 392.44, ALogP 3.66, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)N(c1ccncc1)CC21CCN(C)CC1
InChIKey: IYZWUSOUUMYDCN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.54, ALogP 4.78, HBA 5, HBD 0, PSA 37.83, QED 0.6
Compound (SMILES): Cc1cccc(CSc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCc2c[nH]cn2)c1
InChIKey: WRALHMITPNUCNH-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human SST4 expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured at 2.5 to 20 hrs by TR-FRET LANCE assay
Measurement: EC50 = 113.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 446.56, ALogP 5.06, HBA 5, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1cc(F)c(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CCC4)nc3C)oc12
InChIKey: PCBSFEXHZVVSLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 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 = 16.74 nM (pChEMBL 7.78000020980835)
Descriptors: MW 573.64, ALogP 7.68, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: ZTKSYVCVJBVTKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 638.75, ALogP 7.72, HBA 7, HBD 4, PSA 123.24, QED 0.12
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)ccn2)cn1)NO
InChIKey: UYMQSNRMLLZYPM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 532.58, ALogP 5.98, HBA 7, HBD 4, PSA 130.4, QED 0.1
Compound (SMILES): O=C(NO)c1ccc(CNC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1
InChIKey: IJZSXLSNFXYHPP-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 444.46, ALogP 1.9, HBA 7, HBD 3, PSA 103.37, QED 0.44
Compound (SMILES): CCc1cnc(N2Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3C2)s1
InChIKey: LXZXVGSMWCZTFX-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 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 374.47, ALogP 4.07, HBA 6, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in daunorubicin fluorescence intensity using daunorubicin as tracer preincubated for 30 mins followed by daunorubicin addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: HTMRDNRQJKZFCM-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 466.3, ALogP 4.95, HBA 5, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)OCC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)C2
InChIKey: NHVWMCWPUIILLR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 343.38, ALogP 2.8, HBA 4, HBD 1, PSA 79.98, QED 0.92
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N2CCN(C3CCN(c4ccc(Nc5ncc(Cl)c(Nc6ccccc6P(C)(C)=O)n5)c(OC)c4)CC3)CC2)cc1
InChIKey: DCTDXSOVOPNNQC-FOCLMDBBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by Eurofins kinase profiler method
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 758.26, ALogP 6.43, HBA 11, HBD 2, PSA 129.23, QED 0.09
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): CC1(C)CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)CCO1
InChIKey: BEHQGEXZHODXBH-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 496.64, ALogP 3.75, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): Cc1cnc(-c2ccnc(C(C)(C)O)n2)c(F)c1-n1c(C)cc(O[C@@H](C)c2ncc(F)cc2F)c(C)c1=O
InChIKey: AESOSTSZSWVMQY-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate in presence of NADP by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 525.53, ALogP 4.79, HBA 8, HBD 1, PSA 103.02, QED 0.39
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HDYXNOIOUJSIFC-VABKMULXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human glycosylated C-terminal catalytic ACE domain using Cbz-Phe-His-Leu substrate by fluorogenic end point activity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.63, ALogP 2.43, HBA 5, HBD 6, PSA 137.31, QED 0.16
Compound (SMILES): CC[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: NDGLJLODQFERPU-VDWQZNOBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) assessed as inhibition constant
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 585.17, ALogP 5, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5cccc6c5COC6)CC4)n3-2)OCCO1
InChIKey: WGQAYSBBKRTVCD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential measured for 7 to 10 mins by automated patch clamp method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 479.97, ALogP 3.12, HBA 8, HBD 0, PSA 64.88, QED 0.56
Compound (SMILES): Cc1cc(N2CCOCC2)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: CZFSLQHVARJTKP-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells incubated for 24 hrs by FLIPR potassium assay
Measurement: EC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.4, ALogP 3.24, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCCC3)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: OKWZNSZWZHLWQQ-WMPKNSHKSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 743.98, ALogP 8.57, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): CCc1cc(C(N)=O)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: GFCNXUTULWDBGG-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 410.45, ALogP 2.69, HBA 6, HBD 2, PSA 106.14, QED 0.65
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cccc(C#N)c3)O5)cc(C)cc2n1
InChIKey: YUYROUKMPYXWTE-QGZVFWFLSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at human PAR4 expressed in HEK293/Galpha15 cells assessed as inhibition of AYPGKF-NH2-induced calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 541.56, ALogP 5.79, HBA 9, HBD 1, PSA 119.25, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3cccc(F)c3)cs2)c1
InChIKey: KJEAUIRRVXWZJU-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 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 390.46, ALogP 4.18, HBA 4, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): COc1cc(Nc2ncc3c(-c4ccc(CN5CCN(C)CC5)cc4)cn([C@H]4CC[C@H](O)CC4)c3n2)cc(OC)c1
InChIKey: NZEGRAZHVFSJDS-DIVCQZSQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 556.71, ALogP 5.08, HBA 9, HBD 2, PSA 87.91, QED 0.31
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: VOLGWDOXXJWJKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 5201 nM (pChEMBL 5.28000020980835)
Descriptors: MW 518.58, ALogP 6.27, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)COCC5)CC2)cn1
InChIKey: ANTCKLWOWSNZAT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP2 by fluorescence anisotropy assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.51, ALogP 1.68, HBA 6, HBD 2, PSA 90.56, QED 0.65
Compound (SMILES): CCC1(F)CN(C(=O)Cn2cnc3sc(C)c(-c4cccc(Br)c4)c3c2=O)C1
InChIKey: ZWFRGRUURLSVCC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 464.36, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): COc1ccccc1-c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)CN(CCN2CCN(C)CC2)CO3)n1
InChIKey: PHWHANXTDBBSNS-VQJSHJPSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) assessed as inhibition constant
Measurement: Ki > 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 916.48, ALogP 8.64, HBA 13, HBD 1, PSA 135.5, QED 0.14
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1
InChIKey: UWOBPMVMWQVJPX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 489.54, ALogP 5.39, HBA 6, HBD 2, PSA 111.61, QED 0.3
Compound (SMILES): CCCNC(=O)c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: MIXKURGYHPUCQG-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 445.51, ALogP 3.7, HBA 9, HBD 1, PSA 111.62, QED 0.38
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccccc3C(F)(F)F)SC2=S)cc1
InChIKey: AYWMAOBDHZWFAG-GDNBJRDFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 395.43, ALogP 5.12, HBA 4, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc([C@H]3CC[C@H](CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7c(Cl)cccc75)C65CCCCC5)CC4)CC3)nn2)C(C)(C)C)cc1
InChIKey: BVUYRGJLEBFFDR-ORLXDOOTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1095.86
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IAGLNMAIIBVBIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 565.96, ALogP 5.51, HBA 6, HBD 3, PSA 128.34, QED 0.28
Compound (SMILES): O=c1cccccc1OCc1ccccc1[N+](=O)[O-]
InChIKey: GUHSTALJCPCBCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: MBIZZDYZILKRDE-UHFFFAOYSA-N
Target: Chromobox protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14781
Assay: Antagonist activity at CBX2 chromodomain (unknown origin) using UNC4195 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 629.89, ALogP 5.89, HBA 9, HBD 1, PSA 69.23, QED 0.25
Compound (SMILES): Cc1cncc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: KFSDEZRBLFRUBC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 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 = 6.96 nM (pChEMBL 8.15999984741211)
Descriptors: MW 538.65, ALogP 6.88, HBA 7, HBD 2, PSA 106.17, QED 0.24
Compound (SMILES): COc1ccnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: CMDVDQKZWRQICJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.3, ALogP 2.2, HBA 5, HBD 3, PSA 109.68, QED 0.52
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cc(Cl)cs1
InChIKey: GDFHSPHEYAWOQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.92, ALogP 3.96, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): Cc1cccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)c1
InChIKey: UXYCPSSIUWAEBF-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 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 552.12, ALogP 6.48, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(OC(F)(F)F)ccn23)n1
InChIKey: AZIKDQBYCZVPSU-AAEUAGOBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (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 = 1 nM (pChEMBL 9)
Descriptors: MW 381.33, ALogP 3.02, HBA 6, HBD 2, PSA 63.48, QED 0.68
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@@H]1CCC(=O)O1
InChIKey: AWKFMJSRWRFQIH-RUGWSOBISA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 530.56, ALogP 4.4, HBA 5, HBD 4, PSA 129.39, QED 0.28
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: SETXXAYIQFCFKP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 681.71, ALogP 1.52, HBA 13, HBD 4, PSA 200.98, QED 0.06
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC4CC4)n3)cs2)c1
InChIKey: RQPCZFPKPWFTEG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 439.54, ALogP 3.67, HBA 7, HBD 2, PSA 98.14, QED 0.59
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: BMNQBLWVHZKQRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 604.69, ALogP 5.93, HBA 7, HBD 4, PSA 140.31, QED 0.16