lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC(F)F)C(C1CC2(C1)CC21CCC1)N(C(=O)c1cc2c(cn1)CCCC2)[C@H]1C[C@@H](N2CCCC2)C1
InChIKey: BHSVIEXLBUCBGB-BRXMFXIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 540.7, ALogP 4.75, HBA 4, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: BLOYMTYODPJJPK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 367.47, ALogP 3.32, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ncnc5oc(-c6cnn(C)c6)c(-c6cccc(CN(C)C)c6)c45)cc3)cn2C)cc1
InChIKey: WTMFVRZUFUVTKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 469.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 654.73, ALogP 6.19, HBA 11, HBD 1, PSA 125.24, QED 0.2
Compound (SMILES): Cc1cc(CN2CCC(c3cnc(Nc4cccc(C(F)(F)F)c4)nc3N[C@H]3CC[C@H](O)CC3)CC2)no1
InChIKey: RCXCGTJDGXBBPK-JKIUYZKVSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.6, ALogP 5.63, HBA 8, HBD 3, PSA 99.34, QED 0.36
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)C2
InChIKey: ZSTLRPBYQLYAIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 487.48, ALogP 4.07, HBA 7, HBD 1, PSA 95.5, QED 0.58
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc(O)cc2)cc1
InChIKey: BBYYCXYENLZUQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 274.35, ALogP 3.21, HBA 3, HBD 3, PSA 53.52, QED 0.59
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)NC3CCNC3)c2)c1)Nc1cccc2ccccc12
InChIKey: SUJZBDPVHKKEAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 440.51, ALogP 3.76, HBA 5, HBD 4, PSA 100.08, QED 0.38
Compound (SMILES): COc1ccc2c(c1)S/C(=C\c1ccc(/C=C/C(=O)NO)cc1)C2=O
InChIKey: XRQMRNBLKQTKOQ-XEWCJNAKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 420 nm illumination by fluorogenic assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.4, ALogP 3.54, HBA 5, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): CC(C)CN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
InChIKey: GPURHDUTZUYAFI-GHXNOFRVSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins at non-limited nuclease concentration of 250 nM by gel based assay
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 293.41, ALogP 3.25, HBA 4, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@]1(C(F)(F)F)CCOC1
InChIKey: VXVQZWRZEBRUNN-GWCFXTLKSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 317.31, ALogP 2.51, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cccc5ncncc45)cn2)C3)cn1
InChIKey: AJRXGUYTSGBXDY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 424.51, ALogP 3.56, HBA 7, HBD 0, PSA 67.27, QED 0.49
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(OC4CC4)ccn23)n1
InChIKey: HXQKDULUOFXHDI-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 353.4, ALogP 2.66, HBA 6, HBD 2, PSA 63.48, QED 0.74
Compound (SMILES): CC(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1
InChIKey: JMEMREYZAHJTLM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 338.43, ALogP 2.86, HBA 6, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): COC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1
InChIKey: SUGRDOJCIVCHJP-MRVPVSSYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.35, ALogP 0.83, HBA 6, HBD 2, PSA 94.31, QED 0.81
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cccc(F)n4)ccc3F)n(-c3ccncn3)c2C1
InChIKey: YKFGSKLVRWIGJK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 446.42, ALogP 3.82, HBA 7, HBD 0, PSA 86.03, QED 0.34
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: NGUBNEXUYBRJLZ-LJDVJVEBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 814.08, ALogP 2.61, HBA 7, HBD 8, PSA 202.83, QED 0.04
Compound (SMILES): CN(Cc1ccc(F)cc1)c1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: KDWGKSOICOZLTH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor F876L/Y877A mutant in human PC-3 cells transfected with ARR2PB-Luc by Dual-Luciferase Reporter assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 351.3, ALogP 4.59, HBA 3, HBD 0, PSA 33.45, QED 0.51
Compound (SMILES): CNCCN1CC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1=O
InChIKey: RFZOZJNSUUHSGE-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 439.9, ALogP 3.06, HBA 6, HBD 2, PSA 100.36, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: DBOYEJSMKQTOQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 617.75, ALogP 7.68, HBA 9, HBD 4, PSA 156.43, QED 0.06
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: MWMFDUQYNKHYJD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1029.25
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccc2c(c1)C(=O)OC2
InChIKey: IMFRIUMTTIINNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 259.23, ALogP 0.05, HBA 6, HBD 2, PSA 109.86, QED 0.75
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(C=C(c3ccccc3)c3ccccc3)nc2c1
InChIKey: GQOUASHOWVDYFO-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 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.44, ALogP 4.53, HBA 4, HBD 1, PSA 64.21, QED 0.55
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2cc1OC.Cl
InChIKey: GWQHECKEBCQXCQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.21, ALogP 4.7, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccc(F)cc3)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: ZPVHUHHYJYDOMP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 68900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 556.08, ALogP 6.31, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OC)nc2N1C1CCCC1
InChIKey: QNEJGBFLXKCARJ-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 514.07, ALogP 4.14, HBA 8, HBD 1, PSA 77.07, QED 0.62
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC4(CC3)CC4(F)F)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: CFFUNEVOCLYJQF-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 729.71, ALogP 4.11, HBA 11, HBD 2, PSA 141.2, QED 0.27
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCCCCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)nn3)cc2)cc1
InChIKey: SBQJLLWAAWPJEA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC2 (1 to 488 end residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 781.85, ALogP 3.6, HBA 12, HBD 4, PSA 196.96, QED 0.07
Compound (SMILES): CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(C)=O)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: ZSQTWIYZMUPGOC-GGDJNQBJSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 876.11, ALogP 6.1, HBA 10, HBD 2, PSA 155.41, QED 0.19
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cncs4)CC3)C2)C1
InChIKey: NCYOUADTKUWCOI-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Modulatory activity at M1 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 445.56, ALogP 3.48, HBA 7, HBD 0, PSA 61.8, QED 0.72
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Cl)cc5ncccc45)cn2)C3)cn1
InChIKey: PASMEOAYVQQMRT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458.95, ALogP 4.21, HBA 7, HBD 0, PSA 67.27, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)N[C@H]2CCc3cc(-n4c(-c5cccnc5N)nc5ccc(-n6cccn6)nc54)ccc32)cc1C=O
InChIKey: PDOPNJQYZHVMOX-SANMLTNESA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Nano Luc-fused wild type AKT2 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 >= 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 633.69, ALogP 3.85, HBA 11, HBD 3, PSA 179.78, QED 0.21
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCC(N(C)C)CC4)c(OC)c3)ncc2Cl)cc1Cl
InChIKey: FJGUIAPPDYHOCW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 V561M mutant (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 556.5, ALogP 5.93, HBA 8, HBD 3, PSA 94.65, QED 0.28
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(Cc2ccccc2)C1
InChIKey: HNOCXVZGMZEJFD-BQYSROJOSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 677.71, ALogP 4.73, HBA 6, HBD 3, PSA 136.48, QED 0.29
Compound (SMILES): CC(C)c1cc(C(=O)N2C[C@@H](c3ccccc3)C[C@@H]2C(=O)NCCCN2CCOCC2)c(O)cc1O
InChIKey: HWJIITQBZMFBTJ-XUZZJYLKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) incubated for 12 to 16 hrs by FP competition assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 495.62, ALogP 3.06, HBA 6, HBD 3, PSA 102.34, QED 0.49
Compound (SMILES): c1ccc(CN2CCCC[C@H]3NCC[C@H]32)cc1
InChIKey: MVQSUYJXDXHSTL-HUUCEWRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT receptor (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CC#N)c(C)nc21
InChIKey: APAJAZXCRZWYML-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to recombinant human PKMYT1 incubated for15 mins by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 366.38, ALogP 1.02, HBA 8, HBD 3, PSA 152.95, QED 0.63
Compound (SMILES): C=C(F)C(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: FVOTWZNJZSJLNP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 466.4, ALogP 4.13, HBA 6, HBD 0, PSA 76.8, QED 0.33
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccc3ncccc3c2)c1
InChIKey: BTBUTFQRVMXDKJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 321.34, ALogP 2.97, HBA 4, HBD 4, PSA 112.63, QED 0.26
Compound (SMILES): COc1ccc2c(c1)S/C(=C\c1ccc(C(=O)Nc3ccccc3N)cc1)C2=O
InChIKey: YYCYBNNSSJLEMA-MTJSOVHGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 420 nm illumination by fluorogenic assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 402.48, ALogP 4.86, HBA 5, HBD 2, PSA 81.42, QED 0.48
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(N3CCN(C4CCCCC4)CC3)cc2)C1=O
InChIKey: LEWZMWMNGABBJG-FXBPSFAMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 409.56, ALogP 3.81, HBA 5, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCC2CCC(C)CC2)n1
InChIKey: NZGKDQLXADRFPU-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.45, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.88
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCC4)n3)cs2)c1
InChIKey: SLIYBRFTFVKLHK-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 438.56, ALogP 3.34, HBA 7, HBD 2, PSA 92.15, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1c(-c2ccccc2)sc2cc(O)ccc12
InChIKey: HKHKKZZFJJXUGK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human estrogen receptor alpha incubated for 1 hr by Fluormone ES2 Green based TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 364.85, ALogP 6.16, HBA 3, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)NC3CC4(CCN(c5ccc(C#N)c(C(F)(F)F)c5)C4)C3)cc2)cc1F
InChIKey: HJFNDBFEFFWDPL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor F877L mutant (unknown origin) transfected in HEK293 cells co-transfected with ARR2PB-pGL-basic plasmid preincubated with compound for 30 mins followed by R1881 addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.51, ALogP 6.04, HBA 4, HBD 1, PSA 79.92, QED 0.43
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CC4CC3CO4)cc2)ncc1Br
InChIKey: WPUABHBQHPDRNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 509.36, ALogP 3.44, HBA 7, HBD 3, PSA 122.47, QED 0.47
Compound (SMILES): Cc1cc(-n2ncc3ccc(C#CCN(C)C)cc32)nc(N)n1
InChIKey: IYLXKSQGYQFXLD-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 306.37, ALogP 1.62, HBA 6, HBD 1, PSA 72.86, QED 0.73
Compound (SMILES): O=C(CCCCCCC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)NO
InChIKey: ZNECSSTUELAIMK-KRWDZBQOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 466.51, ALogP 1.95, HBA 7, HBD 3, PSA 120.44, QED 0.26
Compound (SMILES): COc1ccc(-c2ccc(Cc3sc4c(c3C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)CCOC4)cc2)cc1
InChIKey: YUHPJLYKPDKGIM-IBGZPJMESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 27.44 nM (pChEMBL 7.559999942779541)
Descriptors: MW 527.64, ALogP 6.28, HBA 5, HBD 2, PSA 84.86, QED 0.28
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(Nc3ccc(Cl)cc3)ncc21
InChIKey: LUGOWYFSXMOOPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B 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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.82, ALogP 4.79, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): Cc1cccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)c1
InChIKey: VTZMUUVDRKGJPN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 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 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 397.48, ALogP 4.58, HBA 6, HBD 1, PSA 63.17, QED 0.54
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1c(-c2ccc(O)cc2)sc2ccccc12
InChIKey: HTZYRZQECOXVQX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human estrogen receptor alpha incubated for 1 hr by Fluormone ES2 Green based TR-FRET assay
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.85, ALogP 6.16, HBA 3, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(C)cc3)C2=O)cc1
InChIKey: ANJUMANYRARCQL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 398.46, ALogP 4.4, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OC.Cl
InChIKey: ODTBDNIYEJRTED-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.2, ALogP 4.29, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): Cc1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1C
InChIKey: SJPFMKYCGAAXGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 354.84, ALogP 3.95, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CN1CCC[C@@H](Nc2ccc(-c3ccc(C(F)(F)F)cc3O)nn2)C1
InChIKey: CDQFNDRUBJQABO-GFCCVEGCSA-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-6 secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.36, ALogP 3.37, HBA 5, HBD 2, PSA 61.28, QED 0.89
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3F)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: JMKFFZBSDAXBST-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NC[C@@H](F)[C@H](O)c1ccc(Cl)cc1
InChIKey: GPXNCTKGLKXRLY-DYESRHJHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal His-GST-tagged human RIPK1 (1 to 324 residues) extracted from baculovirus Sf9 cells incubated for 1 hr by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 471.89, ALogP 3.88, HBA 6, HBD 3, PSA 105.54, QED 0.4
Compound (SMILES): CN(C)CCc1c(Cl)[nH]c2ccccc12
InChIKey: ORJJCPQPVRBNLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 447.92 nM (pChEMBL 6.349999904632568)
Descriptors: MW 222.72, ALogP 2.93, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(Br)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: LZFSLTABYMZOPC-DHRITJCHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.4, ALogP 2.51, HBA 10, HBD 1, PSA 143.17, QED 0.29
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: CD74-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1/CD74 (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccn(-c3ccccn3)n2)c1
InChIKey: FVDWZMVGINUWHO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.47, ALogP 2.42, HBA 8, HBD 0, PSA 84.97, QED 0.5
Compound (SMILES): Cn1c(CCCCCCC(=O)NO)nc2ccc(N(CCCl)CCCl)cc21
InChIKey: APHWIQRVBXCQBA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 415.37, ALogP 3.86, HBA 5, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCNCC2)CC1
InChIKey: FWMSQWKYWWGJGB-SAABIXHNSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.49, ALogP 4.42, HBA 6, HBD 4, PSA 82.1, QED 0.56
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(C#N)c2)ncc1-c1cccnc1
InChIKey: YRJJMTKKMDMUMF-GQCTYLIASA-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 assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 606.71, ALogP 5.18, HBA 10, HBD 1, PSA 148.13, QED 0.27
Compound (SMILES): CC(C)c1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1
InChIKey: MHGAPOLYXQLOEW-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 337.36, ALogP 3.31, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): Cc1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: RKKPNZYFLFQMJO-NEWSRXKRSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P61793
Assay: Antagonist activity at mouse LPA1 transfected in human HeLa cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541, ALogP 6.15, HBA 7, HBD 3, PSA 143.65, QED 0.32
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3ncc(C(=O)O)c(=O)[nH]3)ccc2N1
InChIKey: VDRVNOFOZPGYCT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (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 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 373.39, ALogP 1.72, HBA 6, HBD 3, PSA 129.22, QED 0.41
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(c5nnc(C)o5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: JLTQXONIAFXGAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant human PLK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 568.64, ALogP 3.15, HBA 13, HBD 2, PSA 143.26, QED 0.27
Compound (SMILES): c1ccc(CCN(CCc2cccc3[nH]nnc23)CC2CCC2)cc1
InChIKey: ZLVTTWWALYHAJF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 334.47, ALogP 3.85, HBA 3, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(CC3CCCC3)CC2)CC1
InChIKey: UIHAZIPHVXFOCM-HCGLCNNCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 517.64, ALogP 6.32, HBA 6, HBD 3, PSA 73.31, QED 0.4
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccccc1
InChIKey: HOMAEHYEVPQTAU-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 66.03 nM (pChEMBL 7.179999828338623)
Descriptors: MW 553.62, ALogP 4.36, HBA 9, HBD 1, PSA 115.77, QED 0.26
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCn1cc-2cn1
InChIKey: DDRIFTNGNPGFOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 604.7, ALogP 5.17, HBA 11, HBD 2, PSA 109.67, QED 0.29
Compound (SMILES): CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1[C@@H]3COC[C@@H]31)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: NBLZKEHVVJSAAY-VLXWOFRQSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 865.11, ALogP 5.38, HBA 13, HBD 2, PSA 143.39, QED 0.22
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(Cl)cc(Cl)c5)ncc34)cc2)CC1
InChIKey: JMRIGNFFTUDKBL-DIVCQZSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 565.55, ALogP 6.37, HBA 7, HBD 2, PSA 69.45, QED 0.28
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCOCC1
InChIKey: VCTLQKYDFPGNGD-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant human GST-tagged SMARCA4 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 421.93, ALogP 3.92, HBA 5, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: AOHZNBCFRXQBPR-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity incubated for 1 hrs by ethidium bromide staining based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.24, ALogP 2.85, HBA 5, HBD 3, PSA 113.37, QED 0.41
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(N3CCN(c4ccccc4)CC3)cc2)C1=O
InChIKey: YGAMWDRFWJIEBW-FXBPSFAMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 = 3008 nM (pChEMBL 5.519999980926514)
Descriptors: MW 403.51, ALogP 3.68, HBA 5, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): O=C(NC1CCCCC1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: SPVMELFFJLTNLV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 482, ALogP 6.33, HBA 3, HBD 3, PSA 69.56, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(O[C@@H]2CCOC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIKey: OQLTWEPKPNGOAG-GOSISDBHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 621.48, ALogP 6.3, HBA 10, HBD 2, PSA 121.13, QED 0.18
Compound (SMILES): FC(F)(F)c1ccc2c(NCCCCCCCCNc3ccc(Cl)cc3)ccnc2c1
InChIKey: PKIBRHLRGADGSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.95, ALogP 7.77, HBA 3, HBD 2, PSA 36.95, QED 0.29
Compound (SMILES): CO[C@@H]1C[C@H](O[C@H]2C[C@](C)(CO)[C@@H]3CC[C@@]4(C)[C@@H]5CC[C@@H]6[C@H](CC(=O)[C@]7(C)C8=COC(N[C@H](C)C(C)C)=N[C@]8(C)[C@@H](O)[C@@H]8O[C@@]687)[C@@]5(C)CC[C@@H]4[C@@]3(C)[C@@H]2O)O[C@H](C)[C@H]1O
InChIKey: NWFBSKMPTYKHMN-FTFYICBJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 827.11, ALogP 5.28, HBA 12, HBD 5, PSA 171.83, QED 0.17
Compound (SMILES): O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1F)c1cc(O)c(O)c(O)c1
InChIKey: VPKIELCTJWTHIY-CBLWKNBTSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 790.57, ALogP 1.68, HBA 21, HBD 12, PSA 357.19, QED 0.07
Compound (SMILES): CC(=O)Nc1nnc(-c2ccc(N3CCCC3)c(F)c2)s1
InChIKey: GNJHWKSNPQIDMD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 306.37, ALogP 2.9, HBA 5, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3ccc(F)c(Oc4cccc(F)n4)c3)n(-c3ccncc3)c2C1
InChIKey: ZAEOWMHRXVNUHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.43, ALogP 4.43, HBA 6, HBD 0, PSA 73.14, QED 0.34
Compound (SMILES): Nc1c2c(nc3ccc(-c4ccoc4)cc13)CCCC2
InChIKey: RQDNTAJWXLKESN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 264.33, ALogP 3.96, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): CCn1cc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c(C)n1
InChIKey: WFWLMCGOQVHIIG-MRXNPFEDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 419.53, ALogP 3.99, HBA 7, HBD 1, PSA 79.18, QED 0.67
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-CRAIPNDOSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OCC2(C)COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: AIFADMBLFABTDL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (K57 to E168 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 421.48, ALogP 4.2, HBA 6, HBD 1, PSA 77.85, QED 0.52
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIKey: BWABNEHKDRQBPP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 385.42, ALogP 3.48, HBA 5, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(CCO)CC5)cc4)cc3)n2)cn1
InChIKey: DVCWSJRTEYLHAI-CDZUIXILSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 638.82, ALogP 3.84, HBA 10, HBD 3, PSA 134.66, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2cc(N)cc(Nc3ccc4[nH]cc(C#N)c4c3)c2)cc1OC
InChIKey: DXQUFCCACXADTO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 427.46, ALogP 4.63, HBA 6, HBD 4, PSA 125.19, QED 0.33
Compound (SMILES): COc1nc(-c2nc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: PQCQHRREKFOKHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 433.39, ALogP 2.09, HBA 8, HBD 1, PSA 112.05, QED 0.67
Compound (SMILES): CC1(F)CN(C(=O)Cn2cnc3c(c(-c4ccc(F)c(Cl)c4)cn3C3CC3)c2=O)C1
InChIKey: NULHGWQIRTXKAY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of human GluN2B receptor expressed in oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.86, ALogP 3.56, HBA 5, HBD 0, PSA 60.13, QED 0.63
Compound (SMILES): CCCNNC(=O)c1cnc(NCCNCc2ccc(-c3cccc(-c4ccccc4)c3C)nc2OC)cn1
InChIKey: NCSPHGFJEVIMLR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 525.66, ALogP 4.37, HBA 8, HBD 4, PSA 113.09, QED 0.15
Compound (SMILES): Fc1ccc(CN2CCC3(CC2)CC(c2ccc4[nH]ccc4c2)CCO3)cc1
InChIKey: IDERUADRVKPHQB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 378.49, ALogP 5.24, HBA 2, HBD 1, PSA 28.26, QED 0.68
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2-c1ccc(OCCCCCCC(=O)NO)cc1
InChIKey: AZTXSMGMFRWCCI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 496.61, ALogP 6.2, HBA 6, HBD 3, PSA 113.3, QED 0.1
Compound (SMILES): O=C(c1cnc(N2CC3C(C2)C3(F)F)s1)N1CCC2(CCOCC2)C1
InChIKey: NILZJQHINFNVSV-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 334.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 369.44, ALogP 2.49, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OC.Cl
InChIKey: OKRHWLIXUPMNHL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CCc1ccc(CNc2cc(C)nn2-c2nc(CC)cc(=O)[nH]2)cc1
InChIKey: HSNGNRARUBCGDM-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: SMJOMLURMSJZEY-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.83, ALogP 3.18, HBA 7, HBD 1, PSA 85.83, QED 0.67