lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)c(F)c2)n1
InChIKey: FRRPNJSYFSOBFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 525.61, ALogP 3.57, HBA 8, HBD 1, PSA 114.69, QED 0.5
Compound (SMILES): O=C(O)c1cc2cc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2o1
InChIKey: LERODDOLGZCCAB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.76, ALogP 3.49, HBA 6, HBD 2, PSA 139.75, QED 0.5
Compound (SMILES): Cc1nsc(-c2nnc3n2CCCN(C(=O)c2ccc(F)cc2)C3C)n1
InChIKey: PTHKJUJBZSVYLN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 2.85, HBA 7, HBD 0, PSA 76.8, QED 0.69
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIKey: MNVCPXGOCVUJHV-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 504.62, ALogP 4.25, HBA 8, HBD 1, PSA 111.45, QED 0.48
Compound (SMILES): O=C1N[C@@H]2C[C@@H](S(=O)(=O)F)[C@@H]2c2c(Cl)cccc21
InChIKey: GHNBKTUTIDRGBV-NQMVMOMDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 289.71, ALogP 1.61, HBA 3, HBD 1, PSA 63.24, QED 0.8
Compound (SMILES): O=C(O)c1ccccc1NC(=O)c1cn(Cc2ccccn2)c2ccccc12
InChIKey: KMUVVKWAPMBDFH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 371.4, ALogP 4.04, HBA 4, HBD 2, PSA 84.22, QED 0.55
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cccn1Cc1ccccc1
InChIKey: OFJGBAZAQXHTDU-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.53, ALogP 4.05, HBA 6, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): COC(=O)c1ccc2c(Br)c(C3(O)CCCCC3)[se][n+]2c1.[Cl-]
InChIKey: QNHGMNJEJIAYNZ-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.17
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)n3c(n2)nc2ccccc23)cc1
InChIKey: GALSKEJIAPYDRA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 379.42, ALogP 5.25, HBA 5, HBD 0, PSA 48.65, QED 0.42
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(C(=O)Nc3cccc(F)c3)s2)c1
InChIKey: NYERMOVGGNCLIY-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 4.21, HBA 4, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): Oc1ccc2c(c1)CCN(C[C@@H](O)Cn1ccc3ccc(Br)cc31)C2
InChIKey: YRTJMZANBDMCJP-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.3, ALogP 3.53, HBA 4, HBD 2, PSA 48.63, QED 0.7
Compound (SMILES): CC1(N)CCN(c2nnc(Sc3ccccc3Cl)s2)CC1
InChIKey: DIIGHVDOCBAXOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human IRS-1 peptide activated SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 340.91, ALogP 3.66, HBA 6, HBD 1, PSA 55.04, QED 0.92
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccc(B(O)O)cc1)C(=O)NCc1ccccc1
InChIKey: QTNKNBCYZAJJCL-SFHVURJKSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using BAEE as substrate by colorimetric analysis
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 444.73
Compound (SMILES): C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)NS(=O)(=O)N(C)C)cc1
InChIKey: ALBDIHUGWVIKPO-GFCCVEGCSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.89, ALogP 2.28, HBA 5, HBD 2, PSA 104.81, QED 0.71
Compound (SMILES): CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)NCCc1ccccc1F
InChIKey: JFDOIVHBEXKILY-KCPJHIHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 10760 nM (pChEMBL 4.96999979019165)
Descriptors: MW 356.39, ALogP 1.37, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): O=C(CN1CCn2c(nnc2C(F)(F)F)C1)N1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: SIUKGJQBSLZIDB-UNOMPAQXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 543.53, ALogP 3.95, HBA 9, HBD 0, PSA 97.63, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2sc(N)c(C(=O)OC(C)C)c2C)c(C)c1
InChIKey: JEVHAQAKNBSVMC-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 346.45, ALogP 4.07, HBA 5, HBD 2, PSA 81.42, QED 0.82
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nnc(Sc4cccc(Cl)c4Cl)s3)CC2)[C@@H]1N
InChIKey: KHRPDZUCNPWUNK-IINYFYTJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human IRS-1 peptide activated SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.41, ALogP 4.33, HBA 7, HBD 1, PSA 64.27, QED 0.78
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIKey: PQWYNNBJCCOXHW-ZVBGSRNCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 21.03 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.86, ALogP 1.28, HBA 6, HBD 4, PSA 153.35, QED 0.33
Compound (SMILES): CN(C)C(CNC(=O)NCCc1ccc(Cl)cc1)c1cccc(F)c1
InChIKey: UGASXJCXCCBDOH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 363.86, ALogP 3.62, HBA 2, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): CCc1ccc(C2NCCc3cc(O)c(O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: SXRUZTLQTVQHEA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 269.34, ALogP 2.9, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): C[C@@H]1c2nnc(-c3nc4c(s3)CCC4)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: VIOUJSDUCFLIMF-LLVKDONJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 76.24 nM (pChEMBL 7.119999885559082)
Descriptors: MW 383.45, ALogP 3.25, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): Cc1ccccc1/C=N/NC(=O)c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: MMDWOWHGUDIDKF-UFFVCSGVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 103.11 nM (pChEMBL 6.989999771118164)
Descriptors: MW 427.44, ALogP 0.94, HBA 6, HBD 4, PSA 153.35, QED 0.34
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc2[nH]c(-c3cc(N4CCOCC4)cc(C(F)(F)F)c3)nc2c1
InChIKey: KGQRCPDFHAJXRT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.44, ALogP 4.63, HBA 6, HBD 2, PSA 96.28, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CCN(C)C2
InChIKey: CUWHIVQOEAZHGI-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.44, ALogP 6.18, HBA 5, HBD 2, PSA 83.14, QED 0.3
Compound (SMILES): COCCOc1ccc2[nH]c(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)nc2c1
InChIKey: WUUOMBBMPBLIJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 390.41, ALogP 2.99, HBA 7, HBD 4, PSA 129.42, QED 0.31
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: KTOJUDQDAQVQGL-KNGBOHGISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 540.88, ALogP 7.07, HBA 3, HBD 2, PSA 52.57, QED 0.28
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: NGYCJCKQJNBHTQ-SNVBAGLBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 78.12 nM (pChEMBL 7.110000133514404)
Descriptors: MW 357.41, ALogP 3.07, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(OC(C)c3c(F)cncc3F)cc12
InChIKey: ZTYWGASCVJPMIQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 420.42, ALogP 5.17, HBA 4, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5)csc34)CC2)n1
InChIKey: KYPRWKXBFXDXDO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 483.62, ALogP 4.65, HBA 9, HBD 0, PSA 102.08, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2ccc(O)cc2)s1
InChIKey: BBHWYWIBPZXAFP-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.35, ALogP 4.51, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: ZJHDEJFGXSRYJQ-ZVBGSRNCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 196.34 nM (pChEMBL 6.710000038146973)
Descriptors: MW 447.86, ALogP 1.28, HBA 6, HBD 4, PSA 153.35, QED 0.33
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(C)(C)CN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YAJGWGDOKODBKJ-DWKDZXJCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 568.93, ALogP 7.71, HBA 3, HBD 2, PSA 52.57, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(OC)cccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: GGYGQBGDYKSWQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 516.61, ALogP 3.67, HBA 10, HBD 2, PSA 109.15, QED 0.29
Compound (SMILES): O=C(NCc1ccco1)C1Cc2ccccc2CN1
InChIKey: XIJYOFKTTSJBSQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of C-terminal truncated Trypanosoma cruzi Tulahuen Cruzain using Z-FR-AMC as substrate measured for 5 mins by fluorescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 256.31, ALogP 1.61, HBA 3, HBD 2, PSA 54.27, QED 0.88
Compound (SMILES): O=C(OCc1cccc(F)c1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: WGRSIFPGOSXXLA-NLFFAJNJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 455.55, ALogP 4.88, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): Oc1ccccc1C(c1ccc(F)c(F)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: VBYITYHKLOIIBW-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometer analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 465.93, ALogP 5.78, HBA 4, HBD 1, PSA 39.6, QED 0.41
Compound (SMILES): Cc1ccc2ccn(C[C@H](O)CN3CCc4ccccc4C3)c2c1
InChIKey: WXKXTGYWYOPYIH-HXUWFJFHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 320.44, ALogP 3.37, HBA 3, HBD 1, PSA 28.4, QED 0.8
Compound (SMILES): Oc1ccccc1C(c1ccc(F)c(Cl)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: RXFRAWJZIIDRNA-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometer analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 482.39, ALogP 6.3, HBA 4, HBD 1, PSA 39.6, QED 0.37
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2cnc3c(C)cccn23)n1
InChIKey: RAEZWFIYONVVMY-PKNBQFBNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 557.7, ALogP 3.91, HBA 10, HBD 2, PSA 103.16, QED 0.25
Compound (SMILES): Cn1cc(-c2cc(Cc3ccc(NC(=O)NC(=O)C(C)(C)C)nc3)ccn2)cn1
InChIKey: FTIXCLSQMRNBMA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) preincubated for 60 mins measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 392.46, ALogP 3.16, HBA 6, HBD 2, PSA 101.8, QED 0.71
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1
InChIKey: DKXJGJVDFGSICG-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.88, ALogP 2.96, HBA 5, HBD 2, PSA 101.57, QED 0.76
Compound (SMILES): CC1(N)CCN(c2nnc(-c3cccc4ccccc34)s2)CC1
InChIKey: RHWNTVKJLQEJBF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human IRS-1 peptide activated SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.45, ALogP 3.68, HBA 5, HBD 1, PSA 55.04, QED 0.78
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(Cl)cc3)ccc2o1
InChIKey: GHTVHIGJPAXMQU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 517.99, ALogP 6.85, HBA 4, HBD 1, PSA 87.82, QED 0.25
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)/C(C#N)=C/c2cccnc2)cc1
InChIKey: QCDJLNXDAHMJRH-CPNJWEJPSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.51, ALogP 4.04, HBA 5, HBD 2, PSA 111.95, QED 0.45
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: IAHJHLBZZOGUAW-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.42, ALogP 2.22, HBA 5, HBD 2, PSA 108.72, QED 0.7
Compound (SMILES): CC(C)(C)c1noc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1
InChIKey: QSBUWZOOVRBOSH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 531.64, ALogP 4.63, HBA 10, HBD 0, PSA 111.31, QED 0.36
Compound (SMILES): COC(=O)c1cc(Nc2c[nH]nc2-c2nc3ccccc3[nH]2)nc(Cl)n1
InChIKey: GOTPPYQMFUBDOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 320.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 369.77, ALogP 2.93, HBA 7, HBD 3, PSA 121.47, QED 0.37
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(c1ccccc1)NCC2
InChIKey: HTVVXYCVXPXNTA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.29, ALogP 2.33, HBA 3, HBD 3, PSA 52.49, QED 0.67
Compound (SMILES): CCc1cnc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5)csc34)C2)nc1
InChIKey: GXCDSVKRYANRJF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 481.6, ALogP 3.77, HBA 9, HBD 0, PSA 98.17, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(-c2ccc(O)cc2)s1
InChIKey: HRIZCVOQYFNRFK-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 329.81, ALogP 5.03, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)NS(C)(=O)=O)cc1
InChIKey: INQMRODMIGBEGZ-LLVKDONJSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.85, ALogP 2.44, HBA 5, HBD 2, PSA 101.57, QED 0.78
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=O)[C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)cc2)c1
InChIKey: FJVMCTGMDSCLDO-TZRPNGNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 585.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 632.76, ALogP 5.84, HBA 7, HBD 1, PSA 86.33, QED 0.23
Compound (SMILES): O=C(N/N=C/c1ccccc1F)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIKey: KZANWPPPBVLXFS-ZVBGSRNCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 42.16 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.41, ALogP 0.77, HBA 6, HBD 4, PSA 153.35, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6ccc(C)c(C)c6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: AJOHPTLWWGXDQQ-UMQNPBTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 325.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 630.79, ALogP 6.45, HBA 6, HBD 1, PSA 77.1, QED 0.23
Compound (SMILES): Nc1cccc(-c2n[nH]c3ncc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)c1
InChIKey: QSWOZMQJOSGBIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 476.95, ALogP 4.72, HBA 6, HBD 3, PSA 126.65, QED 0.25
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(c1ccc3ccccc3c1)NCC2
InChIKey: BKHLHOZJNWOUGW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 291.35, ALogP 3.49, HBA 3, HBD 3, PSA 52.49, QED 0.6
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(Cl)c4)oc23)[C@H](O)C1
InChIKey: SCTZCTKFQCHPLV-KVKFFWEXSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)[C@H]1[C@H](S(=O)(=O)F)C[C@H]1NC2=O
InChIKey: OWCNLRVUQUKQEU-GMTAPVOTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.3, ALogP 1.26, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: ITKMEHIIJSOLLY-LUTIACGYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 626.67, ALogP 4.1, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): COc1cc(-n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: WYKYBTBREVUGCE-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.59, ALogP 4.45, HBA 7, HBD 2, PSA 82.98, QED 0.36
Compound (SMILES): COc1ccc2cc(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)ncc2c1OC
InChIKey: ADNCNEZISXJIPA-BZLHJXTRSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.44, ALogP 4.72, HBA 3, HBD 0, PSA 31.35, QED 0.82
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2COc3cc(F)cnc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: ZRQPVUWXLKQQII-PXDATVDWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 473.55, ALogP 4.57, HBA 6, HBD 0, PSA 71.45, QED 0.55
Compound (SMILES): O=C1CCC(N2Cc3cc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
InChIKey: PFPPFUYFOLLWSU-GZODMWGESA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ncc2c1O
InChIKey: QAGNHYDLXODDLR-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 14290 nM (pChEMBL 4.840000152587891)
Descriptors: MW 385.42, ALogP 5.26, HBA 4, HBD 3, PSA 83.48, QED 0.45
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(C)=O)cc3)ncc2c1O
InChIKey: SGADLINWZIFEEJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 308.34, ALogP 3.57, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): Cn1cc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2)c2ncccc21
InChIKey: VRUDRMWAOBTYQG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human HDAC6 (1 to 1215 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.5, ALogP 2.25, HBA 6, HBD 3, PSA 116.56, QED 0.4
Compound (SMILES): COc1ncc(-c2ccc3ncc(C(=O)NCCCCCCC(=O)NO)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: UTJPCLXVDNMKDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 613.64, ALogP 4.57, HBA 8, HBD 4, PSA 159.61, QED 0.1
Compound (SMILES): COc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: CKGXGYUZKKYDFP-UIOOFZCWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 723.27, ALogP 5.78, HBA 9, HBD 4, PSA 127.77, QED 0.11
Compound (SMILES): COc1ccc(-c2cc3ccc(OC)c(O)c3cn2)cc1
InChIKey: SHZNRLGAMIRVHA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): COc1ccc(SC2CC(=O)[C@H](NC(=O)c3ccc4c(c3)OCO4)O[C@@H]2COC(C)=O)cc1OC
InChIKey: ATACJIOZNUOXEX-VUSXNOBASA-N
Target: Pachytene checkpoint protein 2 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q15645
Assay: Binding affinity to TRIP13 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 503.53, ALogP 2.57, HBA 10, HBD 1, PSA 118.62, QED 0.54
Compound (SMILES): O=C1CCC(N2Cc3ccc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: NUDMYJFNODNYCD-JKSFWZLDSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): C=C[C@]1(C)CC[C@@H](C(=C)Cn2cccn2)C[C@H]1C(=C)CN1CCN(C(=O)CCCCCCC(=O)NO)CC1
InChIKey: KGRXBHVHPSCGPJ-HRHHFINDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.74, ALogP 4.59, HBA 6, HBD 2, PSA 90.7, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: RDGIJPKCUSIDDC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human HDAC6 (1 to 1215 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.49, ALogP 2.84, HBA 4, HBD 4, PSA 114.53, QED 0.36
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NC(C)c4cccc(S(C)(=O)=O)c4)ccnc23)cc1F
InChIKey: ZCHDSLWEMNIDIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of Phosphatidylinositol 4-Kinase III alpha (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 4.43, HBA 7, HBD 1, PSA 85.59, QED 0.46
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4cc5c(cc4F)OCC(=O)N5)CC3)ccc2o1
InChIKey: SSTHZZKQHBPYAK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 438.46, ALogP 2.37, HBA 6, HBD 2, PSA 101.04, QED 0.63
Compound (SMILES): COc1ccc(Nc2ccc3ncc(C#Cc4cc(C(=O)Nc5cc(CN6CCN(C)CC6)cc(C(F)(F)F)c5)ccc4C)n3n2)cc1
InChIKey: ZWTCFVXYHATIFE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase-V804M mutant using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 653.71, ALogP 6.21, HBA 8, HBD 2, PSA 87.03, QED 0.2
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4ccc(S(C)(=O)=O)cc4)ccnc23)cc1F
InChIKey: FBDDPPWYCYMGGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of Phosphatidylinositol 4-Kinase III alpha (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 3.87, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): CN1C[C@H]2CN(C(=O)C3CCCCC3)N(Cc3cccc(-c4ncccn4)c3)[C@H]2c2ncccc21
InChIKey: OLPWPVJKPCLZAL-JYFHCDHNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.61, ALogP 4.49, HBA 6, HBD 0, PSA 65.46, QED 0.56
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5[nH]c(=O)oc5c4)CC3)ccc2o1
InChIKey: CTQNVZIYOJCTSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.44, ALogP 2.33, HBA 6, HBD 2, PSA 108.71, QED 0.53
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2COc3ccccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: IFIYHYUCRGZDCI-ZEQKJWHPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.57, ALogP 5.03, HBA 5, HBD 0, PSA 58.56, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1F
InChIKey: ZYFVSMLMECDGMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of Phosphatidylinositol 4-Kinase III alpha (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 3.91, HBA 7, HBD 1, PSA 85.59, QED 0.46
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2cccc(C(=O)NO)c2)nc1C
InChIKey: MSYFAFAQWJKNDY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate pre-incubated for 15 mins followed by susbtrate addition and measured for 45 mins by fluorescence based analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 300.32, ALogP 1.77, HBA 5, HBD 3, PSA 104.21, QED 0.59
Compound (SMILES): COc1cc(CN2[C@@H]3c4ccccc4OC[C@@H]3CN2C(=O)C2CCCCC2)cc(OC)c1
InChIKey: UIMLCHHUJFOQBT-CPJSRVTESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 436.55, ALogP 4.59, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)NC)n(C(C)C)c4c3)n2)ccc1N1CCN(C)CC1
InChIKey: ZYVBKVMMQMBCBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 570.67, ALogP 4.8, HBA 8, HBD 3, PSA 107.42, QED 0.26
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)ccc2o1
InChIKey: PGLJNHLMTSSCBQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.47, ALogP 2.23, HBA 6, HBD 2, PSA 101.04, QED 0.66
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1c[nH]c2ccccc12)NC1CCCCC1
InChIKey: HNPJIBWYSDMJEQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human HDAC6 (1 to 1215 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.52, ALogP 3.38, HBA 4, HBD 4, PSA 114.53, QED 0.33
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCCc4ccc5c(c4)CC(=O)N5)CC3)ccc2o1
InChIKey: IGUWFHZETYOCNV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 418.5, ALogP 2.78, HBA 5, HBD 2, PSA 91.81, QED 0.64
Compound (SMILES): Cn1ccc(-n2ncc3cc(Cl)c(C4CCN(C5COC5)CC4)cc32)n1
InChIKey: IENKCBSKCRGKNY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP extracted from HEK293 cells membrane assessed as reduction in [3H]-rosuvastatin uptake preincubated for 5 mins followed by ATP addition and incubated for 1 min under shaking condition in presence of ATP regenerating system by liquid scintillation counting method
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 371.87, ALogP 2.99, HBA 6, HBD 0, PSA 48.11, QED 0.71
Compound (SMILES): Oc1cccc2cc(-c3ccccc3)ncc12
InChIKey: CKYFRIWEXRZGTC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 25040 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: UGCXQXMMBTZFEZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human HDAC6 (1 to 1215 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.59, ALogP 4.26, HBA 4, HBD 4, PSA 114.53, QED 0.29
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5ccc(=O)[nH]c5c4)CC3)ccc2s1
InChIKey: HKZNHGSQEBLLTO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.55, ALogP 3.21, HBA 5, HBD 2, PSA 82.43, QED 0.51
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCCc4ccc5c(c4)CCC(=O)N5)CC3)ccc2o1
InChIKey: BFAVOBUSZYBCQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 432.52, ALogP 3.17, HBA 5, HBD 2, PSA 91.81, QED 0.62
Compound (SMILES): COc1ccc2cc(-c3ccc(C(C)(C)C)cc3)ncc2c1OC
InChIKey: BOUOYHYQCSNXJQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 23120 nM (pChEMBL 4.639999866485596)
Descriptors: MW 321.42, ALogP 5.22, HBA 3, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): COc1ccc(-c2cc3ccc(OC)c(OC)c3cn2)cc1
InChIKey: OFTAMWYJFXXIKU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 295.34, ALogP 3.93, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): Cc1cccc(Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ncc2C)c1
InChIKey: WJICHNBZWABMPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 476.58, ALogP 5.37, HBA 7, HBD 5, PSA 128.27, QED 0.14
Compound (SMILES): O=C(C1CCCCC1)N1CCCN1Cc1cccc(-c2ncccn2)c1
InChIKey: JOPJKYBWJRJSFZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 3.67, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5nc6cc(CN(C)[C@H]7CC[C@H](C(=O)O)CC7)cc(C#N)c6o5)c4C)cccc32)cc(OC)c1CN(C)[C@@H]1CCOC[C@@H]1O
InChIKey: ZKZHDUALTZTLCZ-GYIWBFCBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EP73
Assay: Inhibition of mouse PD-1/PD-L1 interaction
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 798.94, ALogP 7.35, HBA 12, HBD 2, PSA 159.34, QED 0.13
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(=O)C(C)(C)C)cc3)ncc2c1O
InChIKey: OAJUXKHLTGPZEW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.42, ALogP 4.6, HBA 4, HBD 2, PSA 71.45, QED 0.72
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1S(=O)(=O)N(C)C
InChIKey: NLQSUJCSJVRAOY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of Phosphatidylinositol 4-Kinase III alpha (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.64, ALogP 2.98, HBA 9, HBD 1, PSA 122.97, QED 0.37
Compound (SMILES): COc1ccc(SC2CC(=O)[C@H](NC(=O)c3ccc(OC)cc3)O[C@@H]2COC(C)=O)cc1
InChIKey: KFXGSBSSXXYMQP-RAMXQINQSA-N
Target: Pachytene checkpoint protein 2 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q15645
Assay: Binding affinity to TRIP13 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 459.52, ALogP 2.84, HBA 8, HBD 1, PSA 100.16, QED 0.6
Compound (SMILES): Cc1nc(C(=O)N2C[C@@H]3COc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)cs1
InChIKey: WQGLWMDRMSSGNV-NTKDMRAZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 487.56, ALogP 4.67, HBA 7, HBD 0, PSA 71.45, QED 0.42