lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4ccccc4[N+](=O)[O-])[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: KGBZYSAUKBRXDP-DHVMCQPUSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 918.3 nM (pChEMBL 6.039999961853027)
Descriptors: MW 593.44, ALogP 3.66, HBA 10, HBD 4, PSA 177.39, QED 0.13
Compound (SMILES): Cc1ccc(Nc2nc(N)c(C(=O)Nc3c(C)cccc3Cl)s2)cc1C
InChIKey: GDQGWROAVXMASY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 386.91, ALogP 5.3, HBA 5, HBD 3, PSA 80.04, QED 0.57
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H](C)c2cccc(F)c2)c2cc(-c3ccn4nc(NC(=O)C5CC5)nc4c3)ccc21
InChIKey: RFHJXTNKFGNHCC-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 538.63, ALogP 6.13, HBA 6, HBD 2, PSA 93.32, QED 0.24
Compound (SMILES): C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: LCNSAGAIUHBSDX-GQEITXKSSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of full length Hepatitis C virus genotype 1b NS4B expressed in Escherichia coli
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 711.84, ALogP 2.73, HBA 9, HBD 3, PSA 180.52, QED 0.37
Compound (SMILES): Cc1nn([C@H](C)c2nn(-c3ccncc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: GXOALVFPYNWGHO-GFCCVEGCSA-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:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 404.87, ALogP 3.71, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@H]12
InChIKey: PRBWKAHBBPZNNA-AIFQOJHVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 410.6, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2
InChIKey: GRNLVRNFCDFSRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 313.31, ALogP 2.48, HBA 5, HBD 1, PSA 66.02, QED 0.92
Compound (SMILES): CC(=O)Nc1ccc2nc(N(Cc3ccccc3)C(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
InChIKey: RVBCZYCEWOHDTF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 473.39, ALogP 6.05, HBA 4, HBD 2, PSA 78.09, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(N3CCC(c4ccccc4)CC3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LDKNPBWAMQGVNW-WACNSQDBSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 43.93 nM (pChEMBL 7.360000133514404)
Descriptors: MW 668.97, ALogP 7.15, HBA 6, HBD 2, PSA 89.79, QED 0.34
Compound (SMILES): Cc1c(C(=O)NCc2cocn2)cnn1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1
InChIKey: XIWZMOGGEYEPFB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of full length human PDE10A incubated for 1 hr by topcount Scintillation plate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.44, ALogP 2.9, HBA 9, HBD 2, PSA 132.24, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnn(C2CCCCC2)c1)B(O)O
InChIKey: KKRJCEPSZBRPLG-AWEZNQCLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human LMP7 beta -5i subunit using Ac-ANW-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 18798 nM (pChEMBL 4.730000019073486)
Descriptors: MW 307.2
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)cc1
InChIKey: GGJINTCUXOYUOM-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 18670 nM (pChEMBL 4.730000019073486)
Descriptors: MW 528.69, ALogP 6.38, HBA 7, HBD 2, PSA 108.74, QED 0.47
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2cccc(-c3ccccc3C)c2)cc1)C(=O)O
InChIKey: UYOFBWPHHSPSSM-FNHLFAINSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)C(=O)N(C[C@H]2C[C@@H](CC(C)(C)C)C2)C2CC2)c(Cl)c1
InChIKey: QQJALKUHUSBIJV-ZCNNSNEGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.07, ALogP 5.91, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: XDPVCVXISVNZOJ-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) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 718.83, ALogP 7.81, HBA 9, HBD 3, PSA 158.42, QED 0.06
Compound (SMILES): O=C(N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1)C1CCC1
InChIKey: CVHRXYLMMQXTQB-ZPMCFJSWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 492.02, ALogP 4.8, HBA 6, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)Nc3cccc(Cl)c3)ccc2C)no1
InChIKey: WEILTNZTBCTWSR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.82, ALogP 4.84, HBA 4, HBD 3, PSA 96.26, QED 0.6
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@H]2Cc2cccc(-n3nccn3)c2)c(-c2ccc3c(c2)OCO3)s1
InChIKey: OMTPFVJZEZVSIP-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 473.56, ALogP 4.28, HBA 8, HBD 0, PSA 82.37, QED 0.43
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: FCQTYYYNDNQUIQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inverse agonist activity at recombinant CXCR2 (unknown origin) measured after 20 mins by fluorescence based assay
Measurement: EC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 383.22, ALogP 5.16, HBA 5, HBD 2, PSA 97.16, QED 0.48
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCCN
InChIKey: BOWMGENZKFTFRT-RUZDIDTESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 559.72, ALogP 3.65, HBA 6, HBD 4, PSA 128.61, QED 0.28
Compound (SMILES): CCS(=O)(=O)N1CCC(NC(=O)CNc2cc(=O)n(C)cc2-c2cc(C(C)(C)O)ccc2Oc2c(C)cc(F)cc2C)CC1
InChIKey: HIPGXBGMESNYML-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5296 nM (pChEMBL 5.28000020980835)
Descriptors: MW 628.77, ALogP 4.17, HBA 8, HBD 3, PSA 129.97, QED 0.31
Compound (SMILES): NC(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VZLRRWATGCRUPB-KEZOAJOQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 609.68, ALogP -1.75, HBA 8, HBD 8, PSA 234.84, QED 0.18
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1ccc[nH]1
InChIKey: YEMDQCJEZXQTPF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 355.19, ALogP 3.73, HBA 2, HBD 1, PSA 53.17, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2N=C(NC(=O)c3ccc(C(=O)NCCCOCCOCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)SC2C1
InChIKey: VCLIHYQOSFMCKF-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Binding affinity to aster A (unknown origin) assessed as change in fluorescence intensity
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 819.94, ALogP 2.95, HBA 13, HBD 4, PSA 214.14, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1cc(-n2cc(CN3C(=O)C(=O)c4ccccc43)nn2)ccc1O
InChIKey: UZBVXKJRVOQVHN-YRNVUSSQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 529.35, ALogP 4.36, HBA 7, HBD 1, PSA 105.39, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)cc1C
InChIKey: CWUOGZOOGINVIL-NRSPTQNISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 452.6, ALogP 6.3, HBA 4, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): COc1ccc(-c2snnc2-c2cc(CC3CCCC3)c(O)cc2O)cc1
InChIKey: WLTLTDFQWVSVGI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.49, ALogP 5.02, HBA 6, HBD 2, PSA 75.47, QED 0.65
Compound (SMILES): COc1cc(-c2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc(O)c2C#N)cc(OC)c1OC
InChIKey: NDJFHTJMWGADJW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.52, ALogP 5.66, HBA 7, HBD 3, PSA 125.73, QED 0.3
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)Nc2ccc(F)cc2F)c2ccccc21
InChIKey: MPWRXVCASVJRBR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 96.33 nM (pChEMBL 7.019999980926514)
Descriptors: MW 372.37, ALogP 3.61, HBA 4, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: WIQBEPAALNQBFG-VQTJNVASSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 501.59, ALogP 2.39, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: DOZIYRADXRSMDY-PMERELPUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 870.89, ALogP 8.07, HBA 15, HBD 2, PSA 155.65, QED 0.12
Compound (SMILES): CCCc1ccc(CNc2cc(O)cc(=O)[nH]2)cc1
InChIKey: JUZNWAXISPVFFK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 258.32, ALogP 2.65, HBA 3, HBD 3, PSA 65.12, QED 0.77
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1)c1cccc(Cl)c1
InChIKey: MTEBOMWQKIGAPD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 428.88, ALogP 5.6, HBA 4, HBD 4, PSA 98.49, QED 0.29
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(C4CCCCC4)cc23)c1
InChIKey: XHSZPMMCSAEKHL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 334.47, ALogP 4.95, HBA 3, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(O)cc2)c1
InChIKey: PVEPZICNPBDAGK-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.48, ALogP 4.2, HBA 4, HBD 3, PSA 84.58, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: SCXWLSZGLSLHDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 558.56, ALogP 3.21, HBA 6, HBD 2, PSA 144.07, QED 0.39
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: IMGYUSHYAZGTDD-OAHLLOKOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 200.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 600.44, ALogP 6.01, HBA 5, HBD 3, PSA 80.47, QED 0.23
Compound (SMILES): O=C(NCCCN1CCCC1)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: BNUKGBMWCFQKQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.57, ALogP 5.31, HBA 4, HBD 2, PSA 61.02, QED 0.38
Compound (SMILES): COc1cccc(N2CCN(CCCC3OC(=O)c4ccccc43)CC2)c1.Cl
InChIKey: UNXWGXJXXSBHOL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 30.85 nM (pChEMBL 7.510000228881836)
Descriptors: MW 366.46, ALogP 3.51, HBA 5, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4N)nc3)nc(-c3ccc(N)nc3)nc21
InChIKey: PFNFCPSKWUCEHW-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.5, ALogP 2.57, HBA 11, HBD 3, PSA 151.27, QED 0.36
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2cccs2)c(N)n1
InChIKey: ABMRMXOPYMWYBQ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 280.31, ALogP 0.69, HBA 8, HBD 3, PSA 146.98, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C(=O)Nc3cc(NC4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: SBTHXQTVTXRLMX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 515.54, ALogP 5.32, HBA 6, HBD 3, PSA 99.5, QED 0.41
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCN(CC(=O)c3cnc4ncccn34)CC2)cc1
InChIKey: WBGRRQWJGCZMOL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant PKM2 (unknown origin)
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 391.43, ALogP 1.57, HBA 7, HBD 0, PSA 87.88, QED 0.61
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(C(=O)C4CC4)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: WYDRXCRHZXCROL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 118.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 679.85, ALogP 5.18, HBA 9, HBD 2, PSA 131.22, QED 0.21
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1ccco1
InChIKey: CKSXBOBZGXBJBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 405.45, ALogP 4.09, HBA 6, HBD 1, PSA 76.05, QED 0.45
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(-c3ccc(F)c(F)c3F)o2)C2=C(CCCC2=O)N1
InChIKey: WUCUCFBVPHLUFM-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at doxycyclin-induced GPR41 (unknown origin) overexpressed in HEK293 cells assessed as decrease in forskolin-induced cAMP level
Measurement: EC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 492.5, ALogP 6.28, HBA 4, HBD 2, PSA 71.34, QED 0.42
Compound (SMILES): CC(c1cc(C(=O)Nc2cccc([C@]3(c4nncn4C)C[C@@H](CC#N)C3)c2)nc2cc[nH]c12)N1CCC[C@H](C)C1
InChIKey: CWJSJKUVYLZNKV-FBTZJGKYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 536.68, ALogP 5.35, HBA 7, HBD 2, PSA 115.52, QED 0.33
Compound (SMILES): CC(CCCS(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1)S(C)(=O)=O
InChIKey: JNFXZYSQJWRVEV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 408.51, ALogP 2.08, HBA 8, HBD 1, PSA 129.88, QED 0.7
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(Nc2ccc(OC(F)(F)F)cc2)nc1N
InChIKey: NOJLZQXVRHQYJA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.85, ALogP 5.58, HBA 6, HBD 3, PSA 89.27, QED 0.48
Compound (SMILES): CN1C(=O)/C(=C2/C(=O)N(CCN)c3ccccc32)c2cc(Br)ccc21.Cl
InChIKey: WEYYQKHQJAPQEZ-CMBBICFISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease expressed in Escherichia coli BL21 DE3 expression cells using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 to 15 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.26, ALogP 2.64, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4ccc(C(F)(F)F)cc4)CCCCC3)c2c1
InChIKey: UIAFOMXBZZHRSI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 830.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 502.54, ALogP 5.38, HBA 3, HBD 4, PSA 95.25, QED 0.35
Compound (SMILES): O=C(NC(CO)CO)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: FUQYPSOIMCCYOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.46, ALogP 3.18, HBA 5, HBD 4, PSA 98.24, QED 0.39
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CO
InChIKey: NENXVTSQHXVLQX-MVSFAKPFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 657.82, ALogP 3.68, HBA 7, HBD 4, PSA 143.13, QED 0.23
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](CCC(=O)O)[C@@H]3C
InChIKey: NPJAWYYONKNFNY-QIZALUNKSA-N
Target: Glypican-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51654
Assay: Binding affinity to GPC3 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 2674.15
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3cccc(F)c3)s2)=C(O)C1
InChIKey: QSABVLGXLWUZJP-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 23570 nM (pChEMBL 4.630000114440918)
Descriptors: MW 468.59, ALogP 7.04, HBA 5, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@@H](C)c3ccccc3)cn4C)ccn2n1
InChIKey: XYAYQAFPZOGMAA-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.57, ALogP 4.97, HBA 6, HBD 2, PSA 93.32, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=O)C(F)(F)F)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: MZGHEZYSRPFICA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.48, ALogP 5.2, HBA 5, HBD 2, PSA 80.32, QED 0.5
Compound (SMILES): CCc1c([C@@H](CC(=O)O)CC(=O)Nc2ccc(C)cc2C)noc1[C@H]1C[C@@H](CC(C)C)C1
InChIKey: JHHKITJPCPBAFI-AQNXPRMDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 440.58, ALogP 5.98, HBA 4, HBD 2, PSA 92.43, QED 0.47
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ccoc4)nc3)nc(N(CCO)CCO)nc21
InChIKey: GESCLFJYHIIAJV-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 423.48, ALogP 1.9, HBA 10, HBD 3, PSA 125.36, QED 0.35
Compound (SMILES): CCN(CCN(C)C(C)C)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: QEBOVKIPYRYJRZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 2 hrs by Alphascreen assay
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.44, ALogP 1.06, HBA 5, HBD 2, PSA 85.77, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCC4CCCCC4)cc3F)ncnc2cc1OC
InChIKey: QBXAXZOWNLMJQL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 507.57, ALogP 5.79, HBA 6, HBD 3, PSA 114.47, QED 0.32
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC1CCN(Cc2ccccc2)CC1
InChIKey: MUERHLJABPQYPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 334.42, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COCCOc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OC)ncc1C#N
InChIKey: CNFQBHSRLPSKKI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 497.51, ALogP 1.11, HBA 10, HBD 2, PSA 159.01, QED 0.36
Compound (SMILES): CC(C)n1cc(C(=O)N[C@@H](C)c2cccc(F)c2)c2cc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)ccc21
InChIKey: NJQCESSWTBILNO-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 523.61, ALogP 6.74, HBA 4, HBD 3, PSA 91.81, QED 0.22
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1-c1nc(-c2cccnc2)no1
InChIKey: IENARVKVCUVYFG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 373.2, ALogP 5.07, HBA 6, HBD 0, PSA 77.84, QED 0.5
Compound (SMILES): CCn1nccc1-c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1
InChIKey: CUYFOOFWWXWDPH-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 332.36, ALogP 1.79, HBA 5, HBD 3, PSA 112.65, QED 0.68
Compound (SMILES): CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1C1CC1
InChIKey: ZEGMFGOVGRAQAY-BJKOFHAPSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.02, ALogP 4.34, HBA 4, HBD 0, PSA 22.61, QED 0.71
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(CCCNC(=N)N)nn3)CN2C1=O
InChIKey: KPFZSXDUVZTNAQ-DCSPQAIFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1257.47
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)Cc2ccc(N(Cc3cccc(C)c3)C(=O)C3CCCC3)cc2)cc1
InChIKey: NJNDMPVWCDGKPR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 512.65, ALogP 5.75, HBA 4, HBD 1, PSA 75.71, QED 0.35
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4ccccc4C(F)(F)F)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: NJACFVGHPUJDRC-GLWCMYJFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 616.44, ALogP 4.77, HBA 8, HBD 4, PSA 134.25, QED 0.22
Compound (SMILES): O=c1c(-c2cc(-c3ccccc3C(F)(F)F)no2)csc2ccccc12
InChIKey: LKRFGGDLJSXYRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.36, ALogP 5.6, HBA 4, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): O=C1S/C(=C\c2cccc(Cl)c2Cl)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: DBFDENFCHAHTJN-ZSOIEALJSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 30430 nM (pChEMBL 4.519999980926514)
Descriptors: MW 409.25, ALogP 5.14, HBA 5, HBD 0, PSA 80.52, QED 0.4
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(C3CCOCC3)cc12
InChIKey: ASMRURXAYIPUFR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 330.43, ALogP 2.71, HBA 5, HBD 1, PSA 63.27, QED 0.93
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(CNS(=O)(=O)c1ccccc1)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: NIKCMTXWYIHNIJ-IXFMJWMISA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.5, ALogP 2.72, HBA 5, HBD 1, PSA 85, QED 0.36
Compound (SMILES): COc1ccc2c(c1)CCc1c-2nc(N)c(C#N)c1-c1ccc(OC)c(OC)c1
InChIKey: IAWIWPDHJXUCFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.44, ALogP 3.99, HBA 6, HBD 1, PSA 90.39, QED 0.73
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3csc4c3CCCC4)nn2)nc(N)n1
InChIKey: UKCYNHJGAZWHNG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 427.54, ALogP 4.15, HBA 8, HBD 1, PSA 106.3, QED 0.52
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(C4CCNCC4)c3c2)CC1
InChIKey: UNWVQXBWVMHTDN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 556.67, ALogP 5.2, HBA 7, HBD 3, PSA 77.04, QED 0.27
Compound (SMILES): CCn1nccc1C1(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: GDGSWGPGERKJTR-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.44, ALogP 3.05, HBA 5, HBD 3, PSA 105.12, QED 0.48
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)C1CN(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
InChIKey: SUGDXVUTBSAUPG-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 478.32, ALogP 4.38, HBA 7, HBD 1, PSA 108.68, QED 0.33
Compound (SMILES): Nc1nc(/C(=N/O[C@H](C(=O)O)C2CCC(F)(F)CC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSCCNC(=O)c4ccc(O)c(O)c4Cl)CS[C@H]23)cs1.O=C(O)C(F)(F)F
InChIKey: DCVFWLZQXQOJPL-RMNNOBCRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by whole cell Qpatch assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 805.26, ALogP 2.69, HBA 14, HBD 7, PSA 254.07, QED 0.05
Compound (SMILES): CC(C)NC(=O)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: DLTIJXDCEGNJEW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 299.32, ALogP 3.22, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3cnc[nH]3)cc2)CC1
InChIKey: GCVUPZBNNFBTMH-MTJSOVHGSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.51, ALogP 3.3, HBA 5, HBD 4, PSA 105.39, QED 0.46
Compound (SMILES): C[C@H]1CN(C)CC[C@@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.Cl.Cl
InChIKey: GZOOROPGDJTVTB-OIEUEQSUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using midazolam as substrate incubated for 30 mins in presence of NADPH by UPLC-MS analysis
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 349.45, ALogP 4.94, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): O=c1cc(O)cc(CCc2cccc(-c3ccccc3)c2)[nH]1
InChIKey: FXGABPOHJCMUGZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 291.35, ALogP 3.53, HBA 2, HBD 2, PSA 53.09, QED 0.77
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NCCCCCC(=O)NCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nc1C(=O)Nc1ccccc1
InChIKey: HPPMEDDOFPWBEG-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of human ATR/ATRIP complex using GST-cMyc-p53 substrate measured after 30 mins by HTRF based non-radioactive in vitro assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 790.9, ALogP 3.53, HBA 10, HBD 5, PSA 222.65, QED 0.07
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)NCc3ccccc3)cc3occc23)cc1
InChIKey: WPNHQYGRMITXDK-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 357.41, ALogP 4.81, HBA 4, HBD 2, PSA 67.16, QED 0.54
Compound (SMILES): CCNC(=O)COc1cc(=O)n(C)cc1-c1cc(C(C)(C)O)ccc1Oc1c(C)cccc1C
InChIKey: JQFLCNTZHWNALH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2493 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.56, ALogP 4.2, HBA 6, HBD 2, PSA 89.79, QED 0.52
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(NCCN3CCOCC3)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: UHXTYLCAJFZCBD-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 602.82, ALogP 5.06, HBA 9, HBD 2, PSA 74.36, QED 0.26
Compound (SMILES): O=c1cc(O)cc(CCc2ccccc2)[nH]1
InChIKey: FYRIQXGCUYCPLN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 215.25, ALogP 1.87, HBA 2, HBD 2, PSA 53.09, QED 0.82
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N1CC2(COC2)C1
InChIKey: IOZNEYGDFWKCLI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2609 nM (pChEMBL 5.579999923706055)
Descriptors: MW 535.62, ALogP 4.1, HBA 7, HBD 2, PSA 93.03, QED 0.47
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)NC(C)c3ccncc3)cn4C)ccn2n1
InChIKey: GZHDJXNATQNZSZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 481.56, ALogP 4.37, HBA 7, HBD 2, PSA 106.21, QED 0.37
Compound (SMILES): COc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCCCC3.Cl
InChIKey: LCYSKZWNVYNOFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 334.42, ALogP 4.89, HBA 4, HBD 1, PSA 57.37, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(-c4ccccc4)nc3n2)CC1
InChIKey: RVNDDBOIQIXIAY-HXUWFJFHSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 491.6, ALogP 4.79, HBA 7, HBD 1, PSA 78.66, QED 0.38
Compound (SMILES): CN(C)C[C@@H]1CCCN1C(=O)CNC(=O)C(C)(C)Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1
InChIKey: CKNCMNXJRVBWSJ-DITALETJSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 684.89, ALogP 4.25, HBA 7, HBD 3, PSA 126.14, QED 0.25
Compound (SMILES): COc1ccc(-c2c(NC(=O)/C=C/[C@H]3CCCN3C)ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)cc1OC
InChIKey: UTRMXEMIURULMY-GUWJCNJBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 25.72 nM (pChEMBL 7.590000152587891)
Descriptors: MW 668.17, ALogP 8.02, HBA 8, HBD 2, PSA 97.84, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccncc3C(C)C)CN(S(N)(=O)=O)C2)c(OC(F)F)n1
InChIKey: KMBUHIQQJQJEKA-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.49, ALogP 1.91, HBA 6, HBD 2, PSA 127.51, QED 0.66
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN[C@@H]3CCC[C@H]3O)cn2)c1C
InChIKey: LBEPJXVRUXOVGN-QIKUIUABSA-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 Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 622.77, ALogP 4.74, HBA 8, HBD 6, PSA 148.5, QED 0.12
Compound (SMILES): COC[C@@H](COCCC(=O)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: CBGKDCMTALWYMG-HOTGVXAUSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) incubated for 1 hr by chemiluminescence based microplate reader assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 561.95, ALogP 2.14, HBA 9, HBD 1, PSA 119.11, QED 0.46