lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Oc1cc(-c2cn(C)c(C(C)(C)O)n2)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
InChIKey: AHTZDUDQEMHWHD-NSHDSACASA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ6 as co-substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 517.88, ALogP 5.83, HBA 5, HBD 2, PSA 76.38, QED 0.4
Compound (SMILES): Cn1cnnc1[C@H](F)[C@@](C)(F)c1cccc(N2Cc3c(cc(C4CC4)cc3C(F)(F)F)C2=O)c1
InChIKey: NPLJWYBSJBJZDL-REWPJTCUSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.45, ALogP 5.77, HBA 4, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(CO)CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: XZGURFGBYZQBRX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 590.7, ALogP 3.92, HBA 8, HBD 3, PSA 127.76, QED 0.42
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C(=O)O)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: CQXVIMPMRWEEPG-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 34350 nM (pChEMBL 4.460000038146973)
Descriptors: MW 501.93, ALogP 5.2, HBA 7, HBD 4, PSA 128.85, QED 0.3
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: HNNHROBQXNMZEM-UZLBHIALSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 399.4, ALogP 2.02, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: QWUODIUGMJYHNK-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 466.27, ALogP 4, HBA 6, HBD 2, PSA 131.55, QED 0.42
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Cellular target engagement assay with: SRPK1
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(c4)CCN5C(=O)CN4CC[C@H](F)C4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: AADIYNOZLHTLSN-DEOSSOPVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12C mutant incubated for 2 hrs by scintillation counter based covalent competition assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 642.18, ALogP 5.65, HBA 6, HBD 1, PSA 90.36, QED 0.28
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: USFXFJVPDUYYDJ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 500.56, ALogP 3.29, HBA 8, HBD 2, PSA 136.06, QED 0.46
Compound (SMILES): Cc1cccc(-c2ccc(/C=C/[C@@H]3[C@@H]4[C@@H](C)OC(=O)[C@]4(O)CC(F)(F)[C@H]3C)nc2)c1C#N
InChIKey: HYZZUHLFTHINHG-LPMNVVFPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR-1 expressed in HEK293 cells assessed as reduction in TRAP induced calcium signal at 3 uM by FLIPR analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.47, ALogP 4.53, HBA 5, HBD 1, PSA 83.21, QED 0.71
Compound (SMILES): COc1cc(-c2cc(C(=O)CCCOc3ccc4ccc(=O)oc4c3)nn2-c2ccccc2)cc(OC)c1OC
InChIKey: YSDPUYIVKPNWKQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 53080 nM (pChEMBL 4.28000020980835)
Descriptors: MW 540.57, ALogP 5.71, HBA 9, HBD 0, PSA 102.02, QED 0.12
Compound (SMILES): N#C[C@@H]1CC(=O)N(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@H](C2CC2)C3)C1
InChIKey: JYPUPZWANCHOCX-GTNSWQLSSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication by particle gel assay
Measurement: EC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.42, ALogP 3, HBA 5, HBD 1, PSA 94.26, QED 0.74
Compound (SMILES): O=C(NC(CO)(CO)CO)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: YBKXLKMZQPDSAV-OKILXGFUSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 448.44, ALogP 2.58, HBA 4, HBD 5, PSA 105.58, QED 0.38
Compound (SMILES): O=C(CO)N1CC[C@H](n2cnc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)[C@@H](F)C1
InChIKey: UFUVZWXNVNZVJG-URXFXBBRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 550.95, ALogP 4.73, HBA 8, HBD 1, PSA 106.26, QED 0.34
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ncc(NC2(CO)CC2)nc1N1CCC2(CC1)CC2
InChIKey: CYIDECPHNVBKMW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 525.68, ALogP 3.76, HBA 8, HBD 3, PSA 124.52, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: YUGONRLLAWHKIA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human HDAC8 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.42, ALogP 4.91, HBA 4, HBD 2, PSA 86.71, QED 0.14
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VQJHHRYGMXIPPZ-SARDKLJWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1520.79
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CCCCNC(=O)c2cncnc2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: YLJPABZZZWCLJV-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 755.14, ALogP 4.45, HBA 8, HBD 4, PSA 168.48, QED 0.12
Compound (SMILES): Nc1ncnc2c1c(C1CCCC1)cn2-c1cncc(COc2ccc3ccc(N4CCC4)nc3c2)c1
InChIKey: BMZFSALPAUPCKK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 491.6, ALogP 5.39, HBA 8, HBD 1, PSA 94.98, QED 0.34
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C(F)(F)F)n1
InChIKey: ASEZZQIHEFSLBT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 432.41, ALogP 2.7, HBA 7, HBD 1, PSA 94.82, QED 0.67
Compound (SMILES): CN1CCN(c2cc(Nc3cc(C4CC4)n[nH]3)nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)CC1
InChIKey: QNHKROVHVUXIGY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 10.52 nM (pChEMBL 7.980000019073486)
Descriptors: MW 555.66, ALogP 4.31, HBA 8, HBD 4, PSA 114.1, QED 0.23
Compound (SMILES): CC(O)c1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: HCRPFHXLEWDMOC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 455.25, ALogP 1.98, HBA 10, HBD 4, PSA 146.51, QED 0.18
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: LXFUTMOKRNGXDZ-LLVKDONJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 288.3, ALogP 1.4, HBA 4, HBD 3, PSA 105.56, QED 0.77
Compound (SMILES): C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N2CCC(CC2)c2ccc(F)cc21
InChIKey: HNYSFYNVVSDXSF-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.41, ALogP 3.37, HBA 5, HBD 1, PSA 62.53, QED 0.66
Compound (SMILES): Cn1cc(S(=O)(=O)NC(=O)NC/C=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)cn1
InChIKey: GJEAPEUMRQMRSB-VGOFMYFVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 509.42, ALogP 3.38, HBA 7, HBD 2, PSA 110.91, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)nc(N2CCOCC2)c1
InChIKey: XSFZENXWNARLKY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 494.64, ALogP 3.44, HBA 8, HBD 3, PSA 102.85, QED 0.54
Compound (SMILES): Cc1ccc(Sc2ccc3nn(C)c(=O)n3n2)cc1
InChIKey: MLMXGEWGPRNZCM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.33, ALogP 1.89, HBA 6, HBD 0, PSA 52.19, QED 0.71
Compound (SMILES): Cl.O=C(Cc1ccsc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZYLUUXKEAXGKTQ-NYOJXWEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 466.6, ALogP 2.75, HBA 6, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cc(F)cc5nccnc45)C3)n2-c2ccccc2F)nc1
InChIKey: NBZQUAWRAWCPMS-SAABIXHNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 527.54, ALogP 4.63, HBA 8, HBD 1, PSA 107.71, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: XUUSFVRBANQUFS-UWYSRRSDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 (179 to 323 residues) expressed in Escherichia coli BL21 using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1367.62
Compound (SMILES): Cn1c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIKey: GSPWQHDZSQRWHV-SFHVURJKSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of C-terminal His-tagged human MTHFD2 (36 to 350 residues) expressed in insect cells using tetrahydrofolate as substrate preincubated for 10 min in presence of NAD+ followed by addition of substrate and further incubated for 10 mins
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 592.39, ALogP 2.59, HBA 8, HBD 5, PSA 188.83, QED 0.24
Compound (SMILES): CS(=O)(=O)c1cc([N+](=O)[O-])c2sc(N3CCCN(CC4CCCCC4)CC3)nc(=O)c2c1
InChIKey: YVHWCMDILGUWBA-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv recombinant DprE1 expressed in Escherichia coli assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 480.61, ALogP 3.06, HBA 9, HBD 0, PSA 113.72, QED 0.47
Compound (SMILES): CCS(=O)(=O)N[C@H]1CCCN(C(C)=O)[C@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: BXCHBUYDFXKLTP-RDGPPVDQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 388.57, ALogP 2.54, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2cc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: MXAVRMOXZMBKGE-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Nc1cc(N[C@H]2C[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H](OP(=O)(O)OC[C@H]3O2)[C@@H]4O)ncn1
InChIKey: LRKAZINFJRGVKI-RJWKMHJFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 633.41, ALogP -1.42, HBA 18, HBD 7, PSA 303.63, QED 0.16
Compound (SMILES): CCOc1ccccc1C(F)(F)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1ccc(OC)cc1
InChIKey: KXOCFQQIUCOFDL-BVSLBCMMSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 617.57, ALogP 2.79, HBA 7, HBD 4, PSA 143.06, QED 0.24
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc12
InChIKey: IUXDSWZYLRTQNC-YQANZGDRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha by competitive fluorometric receptor binding assay
Measurement: Ki = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 673.88, ALogP 10.17, HBA 6, HBD 2, PSA 69.48, QED 0.18
Compound (SMILES): CC(=O)NCCNCc1cccc(Nc2nnc(-c3cccc(-c4ccccc4)c3C)o2)c1
InChIKey: QKPSODJGCWVGCS-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 pre-incubated for 15 mins and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 441.54, ALogP 4.68, HBA 6, HBD 3, PSA 92.08, QED 0.33
Compound (SMILES): Cc1ccc(N(C2CCC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)c(C)c1
InChIKey: TYUBIUXHZBTYJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.6, ALogP 4.81, HBA 5, HBD 0, PSA 72.91, QED 0.63
Compound (SMILES): CCc1cccc(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)c1C#N
InChIKey: JSTARMSLOBXCAC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of MTA-bound human PRMT5 co-complexed with MEP50 using biotin labelled histone H4 peptide (1 to 15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.44, ALogP 2.88, HBA 6, HBD 2, PSA 113.38, QED 0.56
Compound (SMILES): O=c1[nH]nc(/C=C/c2ccc(O)cc2)o1
InChIKey: YXFDWQIGVKTXQN-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 204.19, ALogP 1.24, HBA 4, HBD 2, PSA 79.12, QED 0.77
Compound (SMILES): C[C@H](O)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIKey: UUMUNQAHQUYRBJ-VIFPVBQESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) by Mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 384.39, ALogP 1.02, HBA 6, HBD 3, PSA 116.17, QED 0.71
Compound (SMILES): CC(C)(C)CNCc1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1
InChIKey: AYNZHXKKPUYOJO-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 417.51, ALogP 3.24, HBA 5, HBD 3, PSA 91.29, QED 0.45
Compound (SMILES): CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3[nH]ccc3c2)c(C(F)(F)F)c1
InChIKey: CGJAYXGRULEEQH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 410.42, ALogP 3.66, HBA 3, HBD 2, PSA 79.03, QED 0.67
Compound (SMILES): CCn1c(-c2cccnc2)c(C#N)c2c(N)nc(C)nc21
InChIKey: GLOGAYWXLQMVAY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 278.32, ALogP 2.28, HBA 6, HBD 1, PSA 93.41, QED 0.78
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(O[C@@H]3CC[C@H](O)C3)ccn2)c1
InChIKey: WZDBZGPIKISDJR-AYOQOUSVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.5, ALogP 3.1, HBA 7, HBD 2, PSA 102.16, QED 0.61
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(C3CCNCC3)ncnc12
InChIKey: IVMPWRAUPNHRGS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 298.42, ALogP 3.32, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2ccc(C3CC3)c(c2)CO1
InChIKey: FDRYIFALCNAGQF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 using LRRKtide peptide and ATP as substrates incubated for 1 hrs by ADP-glo luminescent assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 363.42, ALogP 4.12, HBA 4, HBD 2, PSA 76.24, QED 0.68
Compound (SMILES): COc1ccc(/C=C/c2ccccc2NC(=O)Cc2ccccc2)cc1
InChIKey: KXIIBMIUCJGTKJ-SDNWHVSQSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 343.43, ALogP 5.05, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CC(C)(Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1cnccn1
InChIKey: RIWZWCKDKPLKAL-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of N-terminal FLAG/His6-tagged human biotinidase expressed in COS cells using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 382.47, ALogP 2.26, HBA 7, HBD 1, PSA 93.13, QED 0.87
Compound (SMILES): COc1ccccc1-c1nccc2c1CN(C1CCCCC1)C2=O
InChIKey: YSCPHXKHGUWVPQ-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 4.05, HBA 3, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): O=C1OCC[C@@H]1NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: VMWMTJHERQUHKB-LXIYXOSZSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 428.41, ALogP 4.18, HBA 3, HBD 2, PSA 71.19, QED 0.61
Compound (SMILES): O=c1[nH]nc(/C=C/c2cccc([N+](=O)[O-])c2)o1
InChIKey: DAXNEBRMQBWTGI-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 233.18, ALogP 1.44, HBA 5, HBD 1, PSA 102.03, QED 0.64
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@H](F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: UNOGNBVSBCWNRU-IBGZPJMESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 529.54, ALogP 4.05, HBA 6, HBD 0, PSA 63.49, QED 0.45
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)c1
InChIKey: OUPYXTXZCNCGBL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 519.69, ALogP 3.8, HBA 6, HBD 2, PSA 112.65, QED 0.6
Compound (SMILES): COc1ccccc1CCOC(=O)/C=C/c1cc(OC)c(O)c(OC)c1
InChIKey: RUHPYZMEFBRERS-CMDGGOBGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.39, ALogP 3.22, HBA 6, HBD 1, PSA 74.22, QED 0.58
Compound (SMILES): COc1cc(N(Cc2cccnc2)C(=O)NCCCn2cncc2C)ccc1OCCCN(C)C
InChIKey: UYMIJZOPHHUKOF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 480.61, ALogP 3.73, HBA 7, HBD 1, PSA 84.75, QED 0.38
Compound (SMILES): NCc1ccc(CN(C[C@H]2Cc3ncccc3CN2)[C@H]2CCCc3cccnc32)cc1
InChIKey: CWTRQVADIKYVDE-NOZRDPDXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 413.57, ALogP 3.53, HBA 5, HBD 2, PSA 67.07, QED 0.65
Compound (SMILES): CC[C@@H](CC(F)(F)F)n1cnnc1-c1cccc(N2Cc3c(CNC)cc(OC)cc3C2=O)n1
InChIKey: JSGLVFKXVZJWDM-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human full length recombinant HPK1 using 5FAM-AKRRRLSSLRACOOH as substrate preincubated for 20 mins and measured for 60 mins by microfluidic mobility shift assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 474.49, ALogP 4.13, HBA 7, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc1-c1cccnc1
InChIKey: IFDHCLCFJWIJPV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.63, ALogP 5.27, HBA 6, HBD 3, PSA 90.38, QED 0.42
Compound (SMILES): CC(Cc1nccn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: WJCARDRWLYFKTL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.42, ALogP 4.95, HBA 3, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIKey: AORLMFHIOLHBMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.33, ALogP 2.08, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCN3CCCCC3)cc2)NC1=O
InChIKey: KBYNFVLATOLAJT-YJBOKZPZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells incubated for 90 mins by competition binding assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.47, ALogP 1.49, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1
InChIKey: VDAVBKVNMOCMPX-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 624.65, ALogP 3.03, HBA 10, HBD 3, PSA 167.08, QED 0.25
Compound (SMILES): COc1ccccc1-c1nccc2c1CN(c1cccc(C)c1)C2=O
InChIKey: ZWEQJTSURXCZSD-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 330.39, ALogP 4.23, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): Cc1nc(OCc2cscn2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: FOIOWDZKEWEOQP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 338.4, ALogP 2.95, HBA 7, HBD 2, PSA 102.6, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C
InChIKey: YNZLJWYNPALXEA-YRCNBONMSA-N
Target: G-protein coupled receptor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: P49685
Assay: Activation of human GPR15 stably expressed in CHO cells expressing Aequorin and Galpha16 measured by luminiscence assay
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 1660
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: LRDQUEQWBZZIDK-IUQRHOJWSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 703.2, ALogP 5.4, HBA 6, HBD 4, PSA 139.62, QED 0.17
Compound (SMILES): CC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CNC4)ccc3C)c2)s1
InChIKey: XOTUFJPCITWJHW-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 462.62, ALogP 4.23, HBA 5, HBD 4, PSA 82.26, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: SNKKTXOAXLTNGL-AJJRQXSTSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 (179 to 323 residues) expressed in Escherichia coli BL21 using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1443.72
Compound (SMILES): CC(Cc1nncn1C)c1cc(F)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: KIJRNTJYPBXINU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.39, ALogP 4.48, HBA 4, HBD 0, PSA 51.02, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(c2ccc(F)cc2)C1=O
InChIKey: UMGJWMXOISJILN-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as increase in calcium mobilization incubated for 2.5 hrs by cellular based FLIPR assay
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 392.23, ALogP 3.52, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(C)ccc1F
InChIKey: LDHZXXMYCUMDEE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.58, ALogP 2.05, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccccc1F)CC2=O
InChIKey: CRQZVNGPRPVUSD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 342.37, ALogP 4.58, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): N[C@@H]1C[C@H](CO)[C@@H](c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)C1
InChIKey: ZGUKBYAGUXPWLB-DFZDUAMZSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 505.54, ALogP 6.7, HBA 3, HBD 3, PSA 83.55, QED 0.28
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCNCC3)c12
InChIKey: YXWAEMQJJOOLFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.99, ALogP 4.05, HBA 7, HBD 3, PSA 121.89, QED 0.35
Compound (SMILES): CCCc1cc(C(=O)NC2c3ccc(C)cc3Oc3cc(C)ccc32)c(=O)[nH]c1C(F)(F)F
InChIKey: JNZOLTIPRKHVSS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 456.46, ALogP 5.59, HBA 3, HBD 2, PSA 71.19, QED 0.54
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: XLYIHGUPTZKWIZ-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of mouse UT-B expressed in MDCK cells
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 405.36, ALogP 3.38, HBA 6, HBD 2, PSA 131.55, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Oc1cc(OC(=O)Nc2ccccc2)c2c(c1)N(C(c1ccc(F)cc1)c1cccc(Cl)c1O)CC2
InChIKey: NBSJTAILDXZBAL-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 in human SNB-19 cells assessed as decrease in intracellular cAMP levels incubated for 2 hrs by cAMP Glo Dynamic assay
Measurement: EC50 = 19220 nM (pChEMBL 4.71999979019165)
Descriptors: MW 624.07, ALogP 8.56, HBA 6, HBD 3, PSA 100.13, QED 0.17
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCCC3)s2)c1
InChIKey: ZTKSBNLNPMUGBL-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells assessed as dissociation constant
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 474.67, ALogP 5.19, HBA 5, HBD 3, PSA 56.4, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(Oc3ccccc3)nc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIKey: WMGCDPLNGZVVCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 121.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 506.52, ALogP 4.84, HBA 9, HBD 2, PSA 120.26, QED 0.29
Compound (SMILES): COc1cc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccc2ccccc2c1
InChIKey: AVGRAEKLNHTXEZ-QRQIAZFYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.62, ALogP 6.94, HBA 5, HBD 1, PSA 59.92, QED 0.3
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cccc(C(C)(C)C)n2)c1
InChIKey: MEPMFUXKYPNCJG-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 377.49, ALogP 4.11, HBA 5, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): Cn1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)c2cc[nH]c2c1=O
InChIKey: FKSMXSXKXZWENQ-HOTGVXAUSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 362.39, ALogP 1.1, HBA 4, HBD 2, PSA 87.2, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(CCN(C)C)CC3)n2)c1
InChIKey: PIKWYDHWUKSWAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 434.59, ALogP 4.26, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCc2cn(CCCNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc3cccc(Cl)c3)nn2)C(C)C)cc1)C(C)C
InChIKey: HQGAXUPTPWZFGA-OESYFJANSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using midazolam as substrate
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 2267.14
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1
InChIKey: SJLNUWWHLHCSRT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 220.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 505.93, ALogP 4.95, HBA 7, HBD 4, PSA 103.86, QED 0.36
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc(C(=O)NC5CCOCC5)c(N)c4)c3)c3ncnc(N)c23)n1
InChIKey: COAKIRKUUOAILC-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.6, ALogP 2.87, HBA 11, HBD 3, PSA 161.02, QED 0.26
Compound (SMILES): C[C@@H](CN1CCC2(CC1)c1ccccc1NC(=O)N2C)NC(=O)c1ccc(F)cc1
InChIKey: QMUVQYUFNCPMJC-INIZCTEOSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.49, ALogP 3.41, HBA 3, HBD 2, PSA 64.68, QED 0.81
Compound (SMILES): COc1ccc2c(c1)N(CCC/C=C/c1cccc3c1N[C@@H](C)CC(=O)N3)CCC2
InChIKey: VBTDHMQUNCGCSZ-PYJQOMOHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human EP300 assessed as dissociation constant by BROMOscan assay
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 405.54, ALogP 5.08, HBA 4, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): Clc1cccc(-c2c[nH]c3ccnc(N4CCOCC4)c23)c1
InChIKey: YNMCGRISFJNSSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.72, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PCHKTFSWKCJOTQ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavable 6His tagged full length cyclinH (1 to 323 residues) (unknown origin) expressed in baculovirus infected Sf9 cells by Surface plasmon resonance assay
Measurement: Kd = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 386.38, ALogP 3.68, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)C5CCCC5)CC4)nc(NCc4ccc(F)cc4)nc32)CC1
InChIKey: MAODZGISRPQVCA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.75, ALogP 3.44, HBA 9, HBD 1, PSA 85.66, QED 0.39
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccco1
InChIKey: PXYFSXXHPRRURB-FYPRDNINSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 436.51, ALogP 2.35, HBA 6, HBD 3, PSA 95.17, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccnc2)C(=O)N1)C(N)=O
InChIKey: PDRJZYVHCSJKMR-CQJMVLFOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 682.78, ALogP -1.29, HBA 11, HBD 5, PSA 232.63, QED 0.23
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3c(Cl)cccc3[nH]2)c1
InChIKey: VYTLLTQUKRMFNX-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 411.92, ALogP 5.06, HBA 5, HBD 2, PSA 75.6, QED 0.45