lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2cc(Cl)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: XWZJJCICBZFART-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 333.86, ALogP 4.25, HBA 4, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)n1
InChIKey: ZHVULIIPYBZWKD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor measured by radioligand-based affinity assay
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 451.47, ALogP 2.98, HBA 12, HBD 4, PSA 177.9, QED 0.23
Compound (SMILES): COc1ccc(CN(C(=O)c2ccco2)C2CCN(CCc3ccccc3)CC2)cc1
InChIKey: CBBQILLVJFEDGF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 418.54, ALogP 4.64, HBA 4, HBD 0, PSA 45.92, QED 0.53
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(-c3nccs3)cnc21
InChIKey: JCFWZNDGAJNQKA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.43, ALogP 2.55, HBA 8, HBD 3, PSA 132.94, QED 0.5
Compound (SMILES): Fc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccc(F)cc2)cc1
InChIKey: IGFCXHKVQAMSFE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 398.42, ALogP 5.56, HBA 3, HBD 1, PSA 54.46, QED 0.43
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3cc(F)ccc23)n[nH]1
InChIKey: JIUGFYXKIGLRJD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 384.37, ALogP 4.43, HBA 5, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): Cc1cc(C(C)Oc2ccc(Cl)c(C)c2)c2oc(N3CCOCC3)nc(=O)c2c1
InChIKey: MEEKBQHYQPQDPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.89, ALogP 4.43, HBA 6, HBD 0, PSA 64.8, QED 0.63
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCN(C)CC4)cc3)cn2c1NC(=O)OCc1ccc(F)c(F)c1
InChIKey: CRBYNAMIFNMDQJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 533.62, ALogP 5.65, HBA 6, HBD 1, PSA 62.11, QED 0.33
Compound (SMILES): Cn1ccc(Cc2cc(=O)n3nc(Nc4c5c(cc6c4CCC6)CCC5)nc3[nH]2)n1
InChIKey: VVUQQUUGWBVDFD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 401.47, ALogP 2.46, HBA 7, HBD 2, PSA 92.9, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
InChIKey: QUXWMXHXYXTBRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of human N-terminal His-tagged/ TEV cleavage fused DRAK1 (39 to 369 residues) expressed in Escherichia coli using KKLNRTLSFAEPG peptide as substrate in presence of [gamma-33P]ATP by radiometric based scintillation proximity assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 429.48, ALogP 3.15, HBA 7, HBD 2, PSA 89.78, QED 0.52
Compound (SMILES): FC(F)(F)c1cc(-c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)ccn1
InChIKey: CJZNNHOFUMRAFZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 522.53, ALogP 6.52, HBA 8, HBD 1, PSA 86.98, QED 0.3
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: KJLQZKUKATZVAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 429.56, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCc1ccco1
InChIKey: OLCQFBPAIBTCRJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 549.63, ALogP 4.07, HBA 8, HBD 3, PSA 157.28, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc4c(ccn4Cc4cccc(F)c4)c3)c2c1
InChIKey: CWFVSHJUGHKLMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 437.48, ALogP 5.64, HBA 5, HBD 2, PSA 71.84, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(C)cc12
InChIKey: QDDKWLNDHXMXTP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat kidney mitochondrial membrane TSPO receptor assessed as inhibition constant
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 362.47, ALogP 4.97, HBA 2, HBD 1, PSA 53.17, QED 0.48
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N1CCN(S(=O)(=O)c2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)CC1)C(=O)O
InChIKey: SSAQUUNBXCJABL-HNNXBMFYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 561.53, ALogP 0.21, HBA 9, HBD 5, PSA 218.92, QED 0.25
Compound (SMILES): CCn1c(=O)c2c(c3ccc(C(F)(F)F)nc31)O[C@@](C)(CCO)C[C@H]2C=C(C)C
InChIKey: ZYRMKEXZGMEFEN-XCLFUZPHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 410.44, ALogP 4.41, HBA 5, HBD 1, PSA 64.35, QED 0.76
Compound (SMILES): CN1CCCC1CCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1
InChIKey: XXCCSDHCAAWFKG-KZUJFRSNSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Binding affinity to full length FLAG/HA/Strep-tagged TLK2 (388 to 772 residues) (unknown origin) transfected in HEK293T cells by Alexa Fluor 647 staining based FRET assay
Measurement: IC50 = 18.65 nM (pChEMBL 7.730000019073486)
Descriptors: MW 388.47, ALogP 3.68, HBA 5, HBD 2, PSA 65.96, QED 0.48
Compound (SMILES): N=C1N[C@H]2[C@H](CO)NC(=N)N3C[C@H](NC(=O)c4ccc(C(F)(F)F)cc4C(F)(F)F)C(O)(O)[C@]23N1
InChIKey: LPJFOYUXGSRSAK-VEABSNGSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.38, ALogP -1.09, HBA 6, HBD 9, PSA 176.82, QED 0.18
Compound (SMILES): N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
InChIKey: HILYOOWWARCXQC-UMSHPIDHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.57, ALogP 5.03, HBA 8, HBD 1, PSA 122.95, QED 0.28
Compound (SMILES): Cc1noc(C)c1-c1ccc2ccn(Cc3cc(F)cc(F)c3)c2c1
InChIKey: YQKKHBURSHFINJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 338.36, ALogP 5.24, HBA 3, HBD 0, PSA 30.96, QED 0.51
Compound (SMILES): CN1CCCCN2c3ccncc3Oc3ccc(cc32)OCCOCC1
InChIKey: WTBWDBYLOIJUON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 (unknown origin) measured by ADP-Glo kinase assay
Measurement: IC50 = 81.49 nM (pChEMBL 7.090000152587891)
Descriptors: MW 355.44, ALogP 3.45, HBA 6, HBD 0, PSA 47.06, QED 0.72
Compound (SMILES): O=C(CNc1ccccc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: FBWYJLAERONWML-UHFFFAOYSA-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 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.51, ALogP 6.49, HBA 8, HBD 3, PSA 114.2, QED 0.19
Compound (SMILES): O=C(/C=C/c1csc(Br)n1)NO
InChIKey: NJCGMBWXZHLNNO-OWOJBTEDSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal his6-tagged human recombinant HDAC2 (1 to 488 residues)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 249.09, ALogP 1.42, HBA 4, HBD 2, PSA 62.22, QED 0.47
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc([Si](C)(C)CCCCCC)cc1O
InChIKey: NXDNFWWIQWANPZ-LEWJYISDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 386.65
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C(=O)O)cc1
InChIKey: ZUJVUTHFABRAQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 421.46, ALogP 6.56, HBA 2, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): CN1Cc2cc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3F)ccc2N(C)C1=O
InChIKey: MEEKZZXTAGFTNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 17810 nM (pChEMBL 4.75)
Descriptors: MW 417.38, ALogP 3.65, HBA 3, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): O=Cc1ccc(-c2cccc(OC(F)F)c2)cc1
InChIKey: POSCIJROZUJFSU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in SK-N-MC cells assessed as inhibition of DA-induced cAMP production pretreated with compound for 15 mins followed by dopamine EC70 addition measured after 15 mins by HTRF assay
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 248.23, ALogP 3.77, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(C)C[C@@H](N)c1cc(C#N)c2cc(-c3cnco3)ccc2n1
InChIKey: IOFDVGHFGKFHPV-OAHLLOKOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 306.37, ALogP 3.81, HBA 5, HBD 1, PSA 88.73, QED 0.79
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1ccccc1O
InChIKey: BIDCKWXDZHBBDY-XBJMDHIQSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 531.61, ALogP 0.99, HBA 9, HBD 6, PSA 180.44, QED 0.19
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(OC(C)C)c(Cl)c4)nn3)cc2)C1
InChIKey: DMHICRYGYVMDJG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 8.35 nM (pChEMBL 8.079999923706055)
Descriptors: MW 440.93, ALogP 3.98, HBA 7, HBD 0, PSA 69.48, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Br)c(Cl)cc2c1=O)c1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: NEMSMDWFKPPJRP-RKQBMHSKSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 681.97, ALogP 2.79, HBA 8, HBD 5, PSA 168.44, QED 0.17
Compound (SMILES): O=C1CN(C(=O)c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)CCN1
InChIKey: VYGOXLFRPCFJRC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.89, ALogP 3.2, HBA 6, HBD 3, PSA 99.25, QED 0.53
Compound (SMILES): CCOC(=O)c1coc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)C3CCCCC3)c2)n1
InChIKey: VZOGLRQCMUERGU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 572.71, ALogP 6.98, HBA 8, HBD 0, PSA 111.56, QED 0.25
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(C)c2)cc1
InChIKey: BLFIUBIBZOIZMN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 3.18, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3ccc(F)cc3)n2)c1
InChIKey: SWQFMLCNXHPSCG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 454.94, ALogP 4.11, HBA 6, HBD 4, PSA 90.97, QED 0.43
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1cccc(Cl)c1
InChIKey: ITZLIGFIFJAOAQ-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 468.92, ALogP 0.39, HBA 10, HBD 3, PSA 156.69, QED 0.47
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: UGLXXDFFURYRHA-HOTGVXAUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.82, ALogP 3.09, HBA 6, HBD 2, PSA 89.28, QED 0.7
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC1
InChIKey: KGUQSXKYHXBFEG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 2.38, HBA 7, HBD 0, PSA 73.66, QED 0.71
Compound (SMILES): COc1cc2nn([C@H]3CC[C@H](N(C)C(=O)N4CC[C@@H](O)C4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12
InChIKey: MORVKJKAMSLZFH-VAMGGRTRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus infected insect cells using KKARFSRFAGSSPSQSSMVAR as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 532.61, ALogP 2.94, HBA 9, HBD 2, PSA 130.12, QED 0.4
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(C)(C)C#N)nc1
InChIKey: JDUUUKXVZOZLSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 443.51, ALogP 5.62, HBA 6, HBD 1, PSA 96.07, QED 0.38
Compound (SMILES): CC1(N)CCN(c2nc(N)c(Sc3cccc(Cl)c3Cl)c3ncsc23)CC1
InChIKey: SSYLVHWYOATZTN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 440.43, ALogP 5.05, HBA 7, HBD 2, PSA 81.06, QED 0.59
Compound (SMILES): NOCc1cccc(N2CCCC2)c1
InChIKey: DNNKXOBZWSWOTA-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 192.26, ALogP 1.68, HBA 3, HBD 1, PSA 38.49, QED 0.74
Compound (SMILES): O=C(CCCCCCOc1cccc(-c2nnc(-c3ccccc3Cl)s2)c1)NO
InChIKey: MTPYRVFUVRMYHV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(triflouroacetyl)-AMC as substrate incubated for 30 mins and measured by fluorescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 431.94, ALogP 5.36, HBA 6, HBD 2, PSA 84.34, QED 0.26
Compound (SMILES): Cc1ccccc1C1C(=O)N(C)c2cnc(Nc3ccc(C(C)(C)C#N)cc3)nc2N1C
InChIKey: QBHIHCUUXGCLIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.52, ALogP 4.48, HBA 6, HBD 1, PSA 85.15, QED 0.66
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2c2nc3nc(Cl)ccc3[nH]2)c(F)c1
InChIKey: ZSFVJSMSDYJBDR-RMLUDKJBSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 378.77, ALogP 2.9, HBA 4, HBD 2, PSA 79.9, QED 0.69
Compound (SMILES): C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)CC4CCCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)C4)C3=CC12
InChIKey: BMGRAXBLUOPOPT-VGGYOFDRSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 651.74, ALogP 5.59, HBA 7, HBD 1, PSA 118.66, QED 0.26
Compound (SMILES): CC(CNC(=O)/N=C(\N)NCCCc1nnc(N)s1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JEOHHJMBZWYLOK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 367.52, ALogP 1.88, HBA 5, HBD 4, PSA 131.31, QED 0.33
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(C(=O)O)cc1
InChIKey: INEYUCMIFHLFKH-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1059.14
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(N2CCc3cccnc3C2)n1
InChIKey: FZMNXUHUDBKIRJ-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 346.39, ALogP 1.7, HBA 6, HBD 2, PSA 97.03, QED 0.43
Compound (SMILES): O=C(Cn1sc2cc(F)ccc2c1=O)Nc1cccc(C(F)(F)F)c1
InChIKey: XWWZSDXXYRDBDT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.33, ALogP 3.86, HBA 4, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): N[C@@H](Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)NCCCn1ccnc1
InChIKey: QOWKYOVWNQCTNZ-NRFANRHFSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 451.55, ALogP 2.15, HBA 7, HBD 2, PSA 112.01, QED 0.38
Compound (SMILES): Cc1[nH]n2c(-c3ccccc3)c(C#N)nc2c(=O)c1-c1cccc(Cl)c1
InChIKey: DZRKOEFDAMONOT-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of full-length human cGAS by fluorescence polarization
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 360.8, ALogP 4.19, HBA 4, HBD 1, PSA 73.95, QED 0.58
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2ccc(F)cc2)CC1
InChIKey: NKVXNTIPFFSDSB-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 340.33, ALogP 3.22, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OCC(=O)N2c1ccc(F)cc1
InChIKey: KWOXPTDTALDXPN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 336.34, ALogP 2.25, HBA 4, HBD 1, PSA 75.71, QED 0.93
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)N1CCC(Oc2ccnc3ccc(F)cc23)CC1
InChIKey: JOMPEBQANPZAPO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 427.91, ALogP 4.9, HBA 4, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C5CCCC5)CC4)cc3n2)cc1
InChIKey: DAYHDYFYSKXIRP-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 376.5, ALogP 4.07, HBA 5, HBD 0, PSA 33.01, QED 0.69
Compound (SMILES): CCNC(=O)c1c(N)n(-c2cc(O)ccc2C)c2nc3ccccc3nc12
InChIKey: LYDDLRIMQHLRGU-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 361.41, ALogP 2.92, HBA 6, HBD 3, PSA 106.06, QED 0.52
Compound (SMILES): COCC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: KCDXXXPORYWJAK-ZACQAIPSSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (3 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 3 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 479.59, ALogP 1.29, HBA 9, HBD 2, PSA 115.4, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(CN)cc3)c2)CC1
InChIKey: NRDYOFCOCNOBNA-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 633.82, ALogP 3.07, HBA 6, HBD 6, PSA 183.5, QED 0.15
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3c(Cc4cccc(C(F)(F)F)c4)sc4c3CCOC4)CC2)cc1
InChIKey: RRANNZXWRRKXGV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.53, ALogP 5.55, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3c(F)cccc3F)cs2)cc1
InChIKey: MTTXWBUVYPSYHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 430.52, ALogP 5.61, HBA 4, HBD 0, PSA 42.43, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(C#N)c(F)c2)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: MNUBZYVUBVRQGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 436.45, ALogP 5.45, HBA 7, HBD 2, PSA 120.64, QED 0.43
Compound (SMILES): O=C(NNc1nn2cnnc2c2ccccc12)Nc1ccccc1
InChIKey: UVDAVEIUYOBDQD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 5 mins in presence of ATP by ELISA method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 319.33, ALogP 2.43, HBA 6, HBD 3, PSA 96.24, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N[C@H](CN)c3ncc(CO)s3)[nH]2)cc1F
InChIKey: NRGUFSUZRVPWQZ-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase incubated for 2 hrs by colorimetric assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 374.44, ALogP 2.51, HBA 5, HBD 4, PSA 104.03, QED 0.53
Compound (SMILES): COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O
InChIKey: FDQAOULAVFHKBX-DBMPWETRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in human U2OS cells by peptide microarray-based fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): Cn1c(NC(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)nc2ccccc21
InChIKey: RHIMLWZUEQIUQV-DLBZAZTESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 4.3, HBA 4, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)cc1
InChIKey: LVTJOOUVDDUTJP-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin)
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 504.66, ALogP 4.62, HBA 5, HBD 2, PSA 95.16, QED 0.41
Compound (SMILES): O=C(C1CCS(=O)(=O)CC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1
InChIKey: ARAGAGXUWLVCPT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 591.73, ALogP 5.32, HBA 9, HBD 0, PSA 132.29, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1(F)CCN(Cc3ccccc3)CC1)C2
InChIKey: JWPVAICIJAADBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 433.55, ALogP 3.8, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): NNC(=O)c1csc2nc(CN3CCOCC3)c(-c3ccc(Br)cc3)n12
InChIKey: TXZRYLZHQIMGPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR incubated for 40 to 45 mins and measured after 15 mins by Kinase-Glo Max assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.34, ALogP 2.26, HBA 7, HBD 2, PSA 84.89, QED 0.37
Compound (SMILES): Fc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: LTZBIXNEMCGPQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 8004 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.76, ALogP 4.2, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): COc1cccc(CNC(=O)c2cnn(Cc3ccc(Cn4ccccc4=O)cc3)c2)c1
InChIKey: AZVKHRPLCZJAME-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.49, ALogP 3.08, HBA 6, HBD 1, PSA 78.15, QED 0.47
Compound (SMILES): Cc1c(Nc2ncc3cc(Cl)c(N4C(=O)OC[C@H]4C)cc3n2)cnn1C1CCOCC1
InChIKey: LUKDTRAVUCCULC-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 = 0.4508 nM (pChEMBL 9.350000381469727)
Descriptors: MW 442.91, ALogP 4.23, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC2CCC2)CC1=O
InChIKey: OMASIJQDYFZKAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.57, ALogP 3.37, HBA 7, HBD 1, PSA 79.18, QED 0.6
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WTHWUFOCBPXVFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 538.65, ALogP 3.42, HBA 8, HBD 2, PSA 133.38, QED 0.23
Compound (SMILES): CN1CC(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc21
InChIKey: VDELEWVDOLMGPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.39, ALogP 0.28, HBA 7, HBD 2, PSA 121.52, QED 0.82
Compound (SMILES): Nc1nc(C(=O)Nc2cccnc2)cn2c1nc1ccccc12
InChIKey: PPEFRSWUZNIXOL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 304.31, ALogP 2.11, HBA 6, HBD 2, PSA 98.2, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIKey: QUTBTFSMOGGFBI-CONSDPRKSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: Inhibition of human SENP6 using Ac-LRGG-AFC as substrate by fluorescence based analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 798.85, ALogP 2.09, HBA 11, HBD 8, PSA 285.04, QED 0.01
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cn(-c3ccc(O)c(C(=O)O)c3)nn2)cc1
InChIKey: IEQRLIKEMUPGKV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of recombinant human Sirt5 incubated for 1 hr by FLUOR DE LYS fluorometric microplate reader assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 396.36, ALogP 1.54, HBA 7, HBD 4, PSA 154.64, QED 0.47
Compound (SMILES): Cn1c(=O)[nH]c2ccccc2c1=O
InChIKey: LFGZKCYBINPOTA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 176.17, ALogP 0.23, HBA 3, HBD 1, PSA 54.86, QED 0.62
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1
InChIKey: NWPFRNAKGQTGOK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 577.68, ALogP 7.68, HBA 4, HBD 1, PSA 75.44, QED 0.18
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(F)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: WRCUBGDUZZZYTJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 518.38, ALogP 6.89, HBA 4, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: XJHSMQIHXBJEEW-VVWMOPMMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.7, ALogP 0.5, HBA 6, HBD 4, PSA 167.77, QED 0.31
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: MPJXGNAMMHTUCI-XNRPTCFGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 335.28, ALogP 0.26, HBA 5, HBD 4, PSA 99.02, QED 0.62
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(C(=O)N4CCN(Cc5ccc(OCC(F)(F)F)cc5)CC4)cn3)n2)cc1
InChIKey: LWIWEWFHOSMOPA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 257.5 nM (pChEMBL 6.590000152587891)
Descriptors: MW 537.54, ALogP 5.01, HBA 7, HBD 0, PSA 84.59, QED 0.33
Compound (SMILES): CCC#CCOc1ccc2oc(C(c3ccc(Cl)cc3)n3cncn3)cc2c1
InChIKey: BPVWNWWPDBWOAB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 21.05 nM (pChEMBL 7.679999828338623)
Descriptors: MW 391.86, ALogP 5.11, HBA 5, HBD 0, PSA 53.08, QED 0.44
Compound (SMILES): O=C(Sc1ncccn1)c1cc2ccccc2s1
InChIKey: PLAKGGNEFPAGDQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 272.35, ALogP 3.62, HBA 5, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CNC(=O)CCc3cn(CC(=O)N[C@H]4CSCCC(=O)N5CN6CN(C5)C(=O)CCSC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc5cccc7ccccc57)NC(=O)[C@@H]5CCCN5C4=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@H](C(N)=O)CSCCC6=O)nn3)C(N)=O)NC1=O)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: FKSNUQRGVHJZFC-RANFTAKUSA-N
Target: Tumor necrosis factor receptor superfamily member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07011
Assay: Agonist activity at human CD137 expressed in Jurkat T cells co-expressing response element driven luciferase reporter gene assessed as luminescence measured after 6 hrs by HT1376/CD137 reporter co-culture assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 4431.12
Compound (SMILES): COc1ccc2cc([C@@H](C)c3nc4cc(Cl)ccc4[nH]3)ccc2c1
InChIKey: DJLNYOHSLSEDKX-GFCCVEGCSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction on ammonia production using urea as substrate incubated for 15 mins by indophenol reagent based microplate reader assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 336.82, ALogP 5.53, HBA 2, HBD 1, PSA 37.91, QED 0.53
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(NC(C)=O)ccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: ACIBBJLXURJPAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 492.62, ALogP 4.67, HBA 7, HBD 2, PSA 96.69, QED 0.27
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)nc3cc[nH]c23)CC1
InChIKey: KQLFTGSNVAQKOA-HDJSIYSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 400.5, ALogP 3.39, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(C(C)O)cc(-c3cnn(C4CC4)c3)c2F)c2cc(N)ccn12
InChIKey: BDKRMQHCPCDYHE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 461.5, ALogP 4.37, HBA 7, HBD 3, PSA 114.65, QED 0.37
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl
InChIKey: PWWAHLKXBBYGEW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 520, ALogP 3.89, HBA 8, HBD 5, PSA 139.96, QED 0.24
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4cccc5ccccc45)CC3)c2cc1OC
InChIKey: HVCMETJEVAIXSI-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 528.7, ALogP 5.24, HBA 8, HBD 2, PSA 74.78, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC2=CC=CC3=[N+]4[N+](=Cc5cc6ccccc6n5[B-]4(F)F)[B-](F)(F)N23)CC1
InChIKey: SHKMYWRRXARHJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2S receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 593.25