lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2ccc(C(=O)Nc3cc(S(N)(=O)=O)cc(C)c3C)cc2)cs1
InChIKey: GGIKQVGRVUTAKR-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 401.51, ALogP 3.64, HBA 5, HBD 2, PSA 102.15, QED 0.7
Compound (SMILES): N[C@@H]1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIKey: ZPAOCZCQNACPCT-MRVPVSSYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 329.35, ALogP -0.08, HBA 5, HBD 3, PSA 112.73, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccccc1Nc1ccnc2cc(C(F)(F)F)cc(C(F)(F)F)c12
InChIKey: YZLUBBNGMOSSOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 435.35, ALogP 4.66, HBA 4, HBD 2, PSA 85.08, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)NC4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)C=C[C@@]31CCN(C)C2
InChIKey: PTCNMYXGOLNTLR-QECWJDIYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE measured after 10 mins by Ellman's method
Measurement: IC50 = 451.13 nM (pChEMBL 6.349999904632568)
Descriptors: MW 587.64, ALogP 5.15, HBA 7, HBD 1, PSA 72.5, QED 0.47
Compound (SMILES): COc1cncc(-n2c(=O)[nH]/c(=N\c3cc4cn(C)nc4cc3Cl)n(Cc3cc(Cl)c(F)cc3Oc3ccc(F)cc3)c2=O)c1
InChIKey: SUQMPBJCRZMCTG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 16005 nM (pChEMBL 4.800000190734863)
Descriptors: MW 652.45, ALogP 5.28, HBA 10, HBD 1, PSA 121.32, QED 0.25
Compound (SMILES): Fc1cccc(F)c1Nc1ncnc2cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: PPCRCXQAKUDYRH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 419.44, ALogP 4.55, HBA 6, HBD 1, PSA 63.17, QED 0.52
Compound (SMILES): Cl.O=C1c2cc(ccc2O)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCCN1C1CCNCC1
InChIKey: HRWSAPWIBARKKK-XLKZBTFOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 551.09, ALogP 3.79, HBA 8, HBD 3, PSA 122.54, QED 0.49
Compound (SMILES): Cn1c(CSc2ccccc2)c(C(=O)N2CCC(N3CCOCC3)CC2)c2cc(O)c(Br)cc21
InChIKey: SZUOIUXYTFRCEE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 13040 nM (pChEMBL 4.880000114440918)
Descriptors: MW 544.52, ALogP 4.88, HBA 6, HBD 1, PSA 57.94, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)c(Cl)s1
InChIKey: HBWYQXTWJHDLJA-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEK293 cells using L-leucine-4methyl-7-coumarinylamide as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 376.25, ALogP 3.04, HBA 6, HBD 2, PSA 100.63, QED 0.73
Compound (SMILES): C=CS(=O)(=O)N[C@@H]1CCCN(c2nc(Cl)nc(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: IFSPCHQDVWPTCG-QGZVFWFLSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.99, ALogP 4.09, HBA 8, HBD 2, PSA 109.34, QED 0.49
Compound (SMILES): O=C(Nc1cnn(-c2ccccn2)c1)Nc1cccc2ccccc12
InChIKey: ISJCUSLDOQCFEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 4.06, HBA 4, HBD 2, PSA 71.84, QED 0.6
Compound (SMILES): COC(=O)c1cccc(-c2cnc(N)c(NC(C)c3ccccc3)n2)c1
InChIKey: SAJRRHBONQHRJO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.41, ALogP 3.69, HBA 6, HBD 2, PSA 90.13, QED 0.68
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1ccccc1
InChIKey: GAHNIRRCPXPLCL-WHIWCKBPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496.66, ALogP 5.2, HBA 4, HBD 1, PSA 67.23, QED 0.47
Compound (SMILES): COc1cccc(Nc2ncc(Br)c(Nc3ccc(OCCN(C)C)cc3C(N)=O)n2)c1
InChIKey: GFTFNUGOSCJFCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged human recombinant full length JNK1 expressed in baculovirus-infected Sf9 cells using p38 substrate and ATP as substrate incubated for 5 hrs by ADP-Glo Kinase assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 501.39, ALogP 3.77, HBA 8, HBD 3, PSA 114.63, QED 0.38
Compound (SMILES): Cc1c(-c2ccc3c(=O)[nH]c4cc(C(F)F)ccc4n23)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIKey: NOQRNMDKVYVTRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 502.45, ALogP 4.83, HBA 5, HBD 2, PSA 92.13, QED 0.36
Compound (SMILES): O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1cnc2ccccc21
InChIKey: FAGSRMKAOASCPA-YIXXDRMTSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 474.61, ALogP 4.23, HBA 5, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc2c(-c3nc4ccccc4s3)c(Nc3ccccc3)nn2c1O
InChIKey: GEWPBWACSLRWAD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.48, ALogP 4.63, HBA 9, HBD 2, PSA 101.64, QED 0.39
Compound (SMILES): O=c1nc2n(c3ccnc(O)c13)-c1cc(C3CCNCC3)ccc1C21CCCCC1
InChIKey: GLSJBXCOVVPCRI-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 recombinant human GST-tagged SMARCA2 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.52, HBA 6, HBD 2, PSA 80.04, QED 0.65
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OCCCCCOc1cc(CCCCC)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: OOPBJYXJPAUUGH-SKQWTEPWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor in human MDA-MB-231 cells by FLIPR assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 725.11, ALogP 13.83, HBA 4, HBD 0, PSA 36.92, QED 0.09
Compound (SMILES): Cc1nnc2ccc(-c3nc4cnc(-c5cnn(C)c5)cn4c3Nc3ccc(F)cc3)cn12
InChIKey: CZIIPIXMVLNAIC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated acetylated histone H4 peptide as substrate by AlphaScreen assay
Measurement: IC50 = 9.04 nM (pChEMBL 8.039999961853027)
Descriptors: MW 439.46, ALogP 4.03, HBA 9, HBD 1, PSA 90.23, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)c1nccs1
InChIKey: YULXMMYEJYZEGC-HJOGWXRNSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 650.76, ALogP 1.36, HBA 9, HBD 7, PSA 231.48, QED 0.05
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1ccc2ccccc2c1
InChIKey: GDSYCEZTRHCMRT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 353.43, ALogP 4.22, HBA 5, HBD 1, PSA 89.73, QED 0.74
Compound (SMILES): O=C1CCCc2nc(Nc3ccc(Cl)c(Cl)c3)ncc21
InChIKey: VTSPIVLFKLZIRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 308.17, ALogP 4.05, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CC(=O)Nc1nnc(-c2ccc(N3CCOCC3)c(F)c2)s1
InChIKey: LVXGWCVAZPRMRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 322.37, ALogP 2.14, HBA 6, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCCNC(=N)N)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCc1ccc(F)cc1
InChIKey: IMJWOIMZLAAKJY-LMUOQGPPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 784.09, ALogP 2.11, HBA 7, HBD 9, PSA 205.38, QED 0.04
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(CCc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1
InChIKey: JOJVXKQVTCNCOF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 559.15, ALogP 4.96, HBA 5, HBD 1, PSA 75.71, QED 0.28
Compound (SMILES): CCCNNC(=O)CCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: BGFOUVCGPHQKTJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction assessed as inhibition rate at 1 uM by HTRF assay relative to control
Measurement: IC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.6, ALogP 4.63, HBA 5, HBD 3, PSA 75.28, QED 0.28
Compound (SMILES): Cc1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: KXPWHGBJIRYDNW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 396.49, ALogP 4.3, HBA 3, HBD 1, PSA 70.08, QED 0.79
Compound (SMILES): COc1ccc(N(Cc2ccc(S(C)(=O)=O)cc2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: PLNYFUJJIRKZRK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human glutaminyl cyclase (QC) using H-Gln-AMC as substrate incubated for 20 mins prior to rhPGPEP1 addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 6.47 nM (pChEMBL 8.1899995803833)
Descriptors: MW 486.59, ALogP 3.42, HBA 7, HBD 1, PSA 102.76, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)cc1
InChIKey: OJGAEKHOUFKZTF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 392.33, ALogP 3.77, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): CCCC(=O)O[C@@H]1C2=CCN3CCC[C@@H]3[C@H]2C[C@@H](OC(C)=O)C1(C)C
InChIKey: IKXFUILWLOXKHX-DODZYUBVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human Sigma 1 receptor expressed in HEK-T cell membrane assessed as inhibition constant incubated for 90 mins by competitive binding assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 349.47, ALogP 3.08, HBA 5, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): CC(C)CN(C(=O)Cc1cnn(C)c1-c1ccccc1)C(C(=O)NC12CC(C)(C1)C2)c1cccc(F)c1
InChIKey: FVCARQZZOMGCHW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.63, ALogP 5.05, HBA 4, HBD 1, PSA 67.23, QED 0.45
Compound (SMILES): Cc1cccc(-c2cccc(-c3c(C#N)c(N)nc(N4CCCCC4)c3C#N)c2)c1
InChIKey: ATNACTJWIQLVKC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.49, ALogP 5.04, HBA 5, HBD 1, PSA 89.73, QED 0.67
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc([C@@H](N5CCN(C[C@H](O)CO)CC5)C(F)(F)F)cc4)cc3)c2)cn1
InChIKey: RFGITORHSJZXBI-KNYYLJOQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Myc-tagged/TEL dimerization domain-fused human MerTk kinase domain expressed in mouse BaF3 cells assessed as inhibition of MerTk phosphorylation measured after 2 hrs by AlphaLISA assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 707.8, ALogP 4.17, HBA 10, HBD 4, PSA 142, QED 0.17
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4ccc(OC)c(OC)c4)nc3C2)cc1
InChIKey: YBKPFKMNSJKNSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 405.45, ALogP 4.16, HBA 7, HBD 1, PSA 82.57, QED 0.66
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C\c1ccc[nH]1
InChIKey: PWFOQGNZBQZKIB-YRNVUSSQSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 336.13, ALogP 3.11, HBA 1, HBD 2, PSA 44.89, QED 0.61
Compound (SMILES): COCCCCNC1CCCC1c1ccc(Cl)c(Cl)c1
InChIKey: JSDIHWHJEVNWAL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 316.27, ALogP 4.65, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN4CC5(CCN(C(=O)C6CC6)CC5)C4)nc3c2)CC1
InChIKey: FQQRAPHYRBWRPS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 20.59 nM (pChEMBL 7.690000057220459)
Descriptors: MW 525.63, ALogP 2.53, HBA 6, HBD 1, PSA 98.84, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: IBHJSRPEBWKISZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 15 mins in presence of ATP
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 667.74, ALogP 6.38, HBA 7, HBD 3, PSA 102.49, QED 0.15
Compound (SMILES): Cc1cnc(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)[nH]c1=O
InChIKey: RMWBLGVFHCLGKW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 343.41, ALogP 2.33, HBA 5, HBD 2, PSA 91.92, QED 0.5
Compound (SMILES): CC(=O)N1CCc2cc(C(=O)CSc3nccc(=O)[nH]3)ccc21
InChIKey: WYWZHGPEYKORDV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.38, ALogP 1.65, HBA 5, HBD 1, PSA 83.13, QED 0.52
Compound (SMILES): Cn1ccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: IFACRFLASQIGNE-XWYKLZMASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 516.65, ALogP 5.41, HBA 6, HBD 1, PSA 71.86, QED 0.32
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCC2CCCCC2)n1
InChIKey: YZACAIXXAGIGPX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 333.52, ALogP 6.04, HBA 3, HBD 1, PSA 42.35, QED 0.5
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2)cc1
InChIKey: DIBIILDXWCWDSD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.54, ALogP 4.78, HBA 6, HBD 1, PSA 91.57, QED 0.33
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc6c(c5)OCO6)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ILAXQFQOAOWLBM-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 567.57, ALogP 5.62, HBA 8, HBD 1, PSA 104.93, QED 0.24
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@H](C)C1
InChIKey: NXQKSXLFSAEQCZ-GOSISDBHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 560.61, ALogP 4.48, HBA 8, HBD 1, PSA 104.45, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C
InChIKey: YNEYLFSUGLRNQV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 435.49, ALogP 4.12, HBA 5, HBD 2, PSA 88.39, QED 0.37
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CCOCCN1C2
InChIKey: UIGIBSIBHAVCTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 420.37, ALogP 0.42, HBA 7, HBD 2, PSA 104.11, QED 0.75
Compound (SMILES): CSc1ccc(CCC(=O)O)cc1Nc1nc(N2CC[C@H](N)C2)cc(C(F)F)c1C#N
InChIKey: UXNFGEFUHHXYAG-ZDUSSCGKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.51, ALogP 3.91, HBA 7, HBD 3, PSA 115.27, QED 0.52
Compound (SMILES): O=C1CC(=O)N(c2ccc(NC(=O)c3cccnc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: NJLBGRKPTKHVAQ-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 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 456.89, ALogP 5.15, HBA 4, HBD 2, PSA 91.4, QED 0.33
Compound (SMILES): CCn1nccc1-c1cc(-c2nncs2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIKey: XNMPDFLLPIMTLV-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.46, ALogP 4.27, HBA 8, HBD 0, PSA 74.31, QED 0.45
Compound (SMILES): COc1cccc(-c2c(SC[C@H](NCCCC(=O)[O-])c3ccccc3)nc(=O)n(Cc3c(F)cccc3C(F)(F)F)c2C)c1F.[Na+]
InChIKey: HDCXJCZYTXISBO-UQIIZPHYSA-M
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at wild type HA-tagged human GnRH1 receptor expressed in HEK293T cells assessed as inhibition of GnRH peptide-stimulated IP1 accumulation by measuring GnRH peptide EC50 at 100 uM pretreated for 1 hr followed by stimulation with GnRH peptide for 1 hr (Rvb = 2.5 nM)
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 647.67, ALogP 6.86, HBA 7, HBD 2, PSA 93.45, QED 0.07
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4ccc(=O)[nH]c4)CC3)C2)C1
InChIKey: UULQGKLOZVIIFS-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Modulatory activity at M4 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 455.53, ALogP 2.71, HBA 6, HBD 1, PSA 81.77, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(CC#N)CC5)cc4)cc3)c2)cn1
InChIKey: VLSIIYHIAGKCNB-HEVIKAOCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 632.81, ALogP 4.98, HBA 9, HBD 2, PSA 125.33, QED 0.23
Compound (SMILES): Cc1cc(C(F)(F)F)cc(O)c1-c1nnc(N[C@@H]2CCCN(C)C2)n2nccc12
InChIKey: QSSHHBOCJXFXIV-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.41, ALogP 3.33, HBA 7, HBD 2, PSA 78.58, QED 0.69
Compound (SMILES): COc1ccncc1NC(=O)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: KJJDEBUFCIWXQD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 344.37, ALogP 3.89, HBA 4, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): CCCCCCCCCc1cc(OCCCCC)cc(=O)[nH]1
InChIKey: NQAHXSOUHDDAHX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 307.48, ALogP 5.24, HBA 2, HBD 1, PSA 42.09, QED 0.51
Compound (SMILES): CN1CCC[C@@H](N(C)c2nnc(-c3ccc(C(F)(F)F)cc3O)n3ccnc23)C1
InChIKey: MFGRVNXUICZNOE-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 406.41, ALogP 3.05, HBA 7, HBD 1, PSA 69.79, QED 0.72
Compound (SMILES): Cc1nc2ccc(CN3CCCN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: ALSUHNRRMDFCPI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.94, ALogP 4.1, HBA 7, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: UNIOYZVLJMZTGE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 2126 nM (pChEMBL 5.670000076293945)
Descriptors: MW 546, ALogP 4.19, HBA 9, HBD 1, PSA 131.98, QED 0.21
Compound (SMILES): CN1CCN(Cc2ccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cccn(-c7ccc(F)cc7)c6=O)cc5)c34)cc2)CC1
InChIKey: XEPPVADMODDUBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 710.77, ALogP 6.37, HBA 11, HBD 1, PSA 123.55, QED 0.18
Compound (SMILES): C[C@H]1CN(c2nc3ccc(F)cc3s2)CCCN1C(=O)c1cc(F)ccc1-n1nccn1
InChIKey: GNRRIOLPKZYKSJ-AWEZNQCLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]5IBOM from OX1R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 454.51, ALogP 3.9, HBA 7, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): Cc1cc(C)c(-c2ccn3nc(N)nc3c2)cc1C(=O)NCC[C@H](O)c1ccc(Cl)cc1
InChIKey: VDFIPIOXCKVOHD-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human HT29-L23 cells assessed as decrease in MLKL phosphorylation preincubated for 30 mins followed by TNF-alpha/SMAC mimetic/Z-VAD addition measured after 6 hrs fluorescence based analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 449.94, ALogP 4.1, HBA 6, HBD 3, PSA 105.54, QED 0.41
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CCC2)o1
InChIKey: CSWDIYWTTZNQQU-QGZVFWFLSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 423.47, ALogP 3.29, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): COc1ccc(Cc2ccc(CO[C@H]3C=C[C@@]45CCN(C)Cc6ccc(OC)c(c64)O[C@H]5C3)nc2)cc1
InChIKey: RRIVGANCVNYAOF-ZBQRRTSWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 498.62, ALogP 5.07, HBA 6, HBD 0, PSA 53.05, QED 0.42
Compound (SMILES): O=C(c1cnc(N2CCCCC2)s1)N1CCC2(CCOCC2)C1
InChIKey: NWYPKTVWVAYEDW-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.47, ALogP 2.78, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): C/N=C(/c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccc(-c2ccc(C#N)cc2)cc1C
InChIKey: UUOKJKYOQJKZTB-URGPHPNLSA-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
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 428.5, ALogP 5.41, HBA 6, HBD 1, PSA 97.75, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3F)cs2)c1
InChIKey: AOXWXWSQAUQOOU-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 390.46, ALogP 4.18, HBA 4, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(C#Cc2cccc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2)cn1
InChIKey: HVWGIFQNSBQHFT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 15 mins in presence of ATP
Measurement: IC50 = 389.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 653.71, ALogP 6.07, HBA 7, HBD 3, PSA 102.49, QED 0.16
Compound (SMILES): CCc1cc(Nc2ncc(Cl)c(Nc3ccc(C)c(C)c3P(C)(C)=O)n2)c(OC)cc1N1CC2(CCN(C)CC2)C1
InChIKey: BWSLNNDPUDXWEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 597.14, ALogP 6.59, HBA 8, HBD 2, PSA 82.62, QED 0.28
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCC(F)F)CC3)S(=O)(=O)N1
InChIKey: KALOTWGFLPBDMF-SECBINFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.39, ALogP 0.81, HBA 5, HBD 3, PSA 98.74, QED 0.69
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)C3CCCC(C(=O)O)C3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: KTVMHOIESPVLAI-IPJUCJBFSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.99, ALogP 6.44, HBA 6, HBD 3, PSA 130.76, QED 0.32
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2cccc(F)c2)c2ccccc21.[Br-]
InChIKey: QXOOLZPWTKJHQN-YCBFMBTMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 133.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 615.57, ALogP 7.59, HBA 2, HBD 2, PSA 49.94, QED 0.14
Compound (SMILES): C=CC(=O)Nc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1
InChIKey: NBIXYUICJXVMER-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 421.46, ALogP 3.81, HBA 5, HBD 2, PSA 88.39, QED 0.39
Compound (SMILES): NC(=O)c1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: VFASYCPEEJOYLH-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 423.52, ALogP 1.29, HBA 6, HBD 4, PSA 120.58, QED 0.51
Compound (SMILES): CC(C)CCn1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1=O
InChIKey: YEPSONGHBQXQQT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.4, ALogP 1.07, HBA 6, HBD 2, PSA 108.71, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIKey: NWJLKFZOBGFPDO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 477.45, ALogP 4.67, HBA 5, HBD 2, PSA 88.39, QED 0.42
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)NC4CCN(Cc5cccc(F)c5)CC4)C=C[C@@]31CCN(C)C2
InChIKey: ILWUWKPNIBAOMC-QECWJDIYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE measured after 10 mins by Ellman's method
Measurement: IC50 = 418.97 nM (pChEMBL 6.380000114440918)
Descriptors: MW 521.63, ALogP 4.39, HBA 6, HBD 1, PSA 63.27, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1Cn2cc(nn2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LLLHUJYEHWIMGI-GGLDMIOASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells incubated for 1 hrs by gamma-counter
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 985.08, ALogP -3.76, HBA 14, HBD 15, PSA 424.19, QED 0.03
Compound (SMILES): COc1cc(CNCc2ccccn2)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIKey: HRWBWVNBEYMJDP-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 SMARCA2 (unknown origin)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 437.75, ALogP 5.92, HBA 4, HBD 1, PSA 43.38, QED 0.47
Compound (SMILES): COc1ccccc1S(=N)(=O)/C=C/c1ncccc1Cl
InChIKey: LRYUYTYQGPLTDD-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 1778 nM (pChEMBL 5.75)
Descriptors: MW 308.79, ALogP 3.82, HBA 4, HBD 1, PSA 63.04, QED 0.93
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCCCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)c2)c(OC)c1
InChIKey: CQOPQNVCQYUTDM-RCCKNPSSSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 827.93, ALogP 5.45, HBA 11, HBD 2, PSA 169.46, QED 0.12
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(N[C@H](CC(=O)NC)CC(C)C)nc(-c4cccc(N5CCOCC5)c4)n3)C2)C1
InChIKey: FVPCVCVOQLGRSR-QHCPKHFHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 562.72, ALogP 2.56, HBA 9, HBD 2, PSA 115.82, QED 0.42
Compound (SMILES): Cc1ccccc1CC1OC(=O)c2cc(N3CCN(C)CC3)ccc21
InChIKey: VTJQVNKWIZCFOM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells at +20 mV to -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 11540 nM (pChEMBL 4.940000057220459)
Descriptors: MW 336.44, ALogP 3.2, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): NC1=NC(=O)C2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: UOJBPFCFGQNFED-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.3, ALogP 2.58, HBA 3, HBD 1, PSA 68.34, QED 0.81
Compound (SMILES): N=S(=O)(/C=C/c1ccc(Cl)cc1)c1ccccn1
InChIKey: HOPGKZBFGLYCPV-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 14590 nM (pChEMBL 4.840000152587891)
Descriptors: MW 278.76, ALogP 3.81, HBA 3, HBD 1, PSA 53.81, QED 0.93
Compound (SMILES): O=c1[nH]c(CCCCC2CCN(Cc3ccccc3)CC2)nc2c1cnn2C1CCCC1
InChIKey: XRWWKTGWAYEHQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.6, ALogP 4.86, HBA 5, HBD 1, PSA 66.81, QED 0.52
Compound (SMILES): COC(=O)c1nc2c(s1)c(-c1ccc(O)cc1)c(O)c1oc3cc(O)c(O)cc3c12
InChIKey: PMQSRYTYFVDILK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pre-incubated with compound followed by substrate addition measured after 20 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 423.4, ALogP 4.47, HBA 9, HBD 4, PSA 133.25, QED 0.24
Compound (SMILES): C[C@@H](Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cncc(-n2ccc(C(F)(F)F)n2)c1
InChIKey: UAFZAOAKABGJCD-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.42, ALogP 4.27, HBA 7, HBD 0, PSA 71.17, QED 0.46
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccnc(F)c1
InChIKey: IKPGSEMMIJHRIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 487.54, ALogP 6.72, HBA 7, HBD 2, PSA 99.41, QED 0.26
Compound (SMILES): OCCOc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: POYFEAHECSVAOE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 496.39, ALogP 7.14, HBA 5, HBD 1, PSA 64.72, QED 0.27
Compound (SMILES): CCCn1c(CCC(=O)O)nc2ccccc2c1=O
InChIKey: URGARAICCWVTAI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of FITC-labeled C-terminal ubiquitin LRLRGG peptide from HDAC6-ubiquitin binding domain (1109 to 1215 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) by FPPD assay
Measurement: IC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 260.29, ALogP 1.82, HBA 4, HBD 1, PSA 72.19, QED 0.89
Compound (SMILES): COc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ccc3c2cc1OCCN1CCOCC1)OCO5
InChIKey: FREFRXMZLDMOKB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 519.6, ALogP 3.32, HBA 9, HBD 0, PSA 74.63, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: CPWDPNAAVHWMCG-DIVCQZSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 632.65, ALogP 7.1, HBA 7, HBD 2, PSA 69.45, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2c(O)cc(O)c(Cl)c2CCc2ccccc2Cc2ccc(F)cc2)cc1
InChIKey: HKOFIILTAQVXTA-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 505.97, ALogP 6.53, HBA 4, HBD 3, PSA 78.79, QED 0.25
Compound (SMILES): C[C@@](O)(CS(N)(=O)=O)c1ccc(Cl)c(-c2nnn(Cc3cc(OC(F)(F)F)ccc3F)n2)c1
InChIKey: GHANKCBMNVCMFI-QGZVFWFLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO-K1 cells preincubated for 3 mins followed by incubation under atrial fibrillation-mimicking condition at 5 Hz with -85 mV holding potential for 12 sec by automated Qpatch electrophysiological recording
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 509.87, ALogP 2.58, HBA 8, HBD 2, PSA 133.22, QED 0.47
Compound (SMILES): CCc1sncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: AARHVJFRVMGNAU-GFCCVEGCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.38, ALogP 1.65, HBA 5, HBD 3, PSA 105.31, QED 0.74
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(C(=O)c3ccc(F)cc3)nc2c1
InChIKey: LHQGROZZIBPELW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD2 (349 to 460 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 328.3, ALogP 2.31, HBA 5, HBD 1, PSA 81.28, QED 0.74
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)NC2CCN(C)CC2)cc1
InChIKey: RFPVGQVQTNJGGQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 343.43, ALogP 2.69, HBA 5, HBD 1, PSA 67.6, QED 0.9
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc12
InChIKey: RTSOALVBORTONM-FPYGCLRLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 323.33, ALogP 3.06, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c2)c1Cl
InChIKey: SKMYBYLQQQBUAK-IZZDOVSWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 523.46, ALogP 6.48, HBA 5, HBD 1, PSA 53.62, QED 0.31