lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1c2ccc(Cl)cc2Oc2cc(Cl)ccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: CSWLBAWVPPLEGS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of HSD17B10 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.22, ALogP 5.33, HBA 3, HBD 2, PSA 71.19, QED 0.55
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCC3)ccc1C2=O
InChIKey: QPCGSLWGRJGHNY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.48, ALogP 3.8, HBA 6, HBD 1, PSA 81.34, QED 0.5
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCO)c2nc(N)ncc2c1
InChIKey: WWXNEJSUEHLTNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.37, ALogP 2.69, HBA 6, HBD 4, PSA 104.29, QED 0.57
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)(F)F
InChIKey: IZPCBCVMTALJQY-IBGZPJMESA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.41, ALogP 5.85, HBA 3, HBD 1, PSA 48.14, QED 0.59
Compound (SMILES): Clc1cccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)c1
InChIKey: QSJSVHCOJILSCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Displacement of K5 tracer from full length C-terminal NanoLuc fused human STK4 expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.8, ALogP 4.27, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccc(C#N)cc1
InChIKey: SWYWCAXDSZIEOJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP 4.33, HBA 6, HBD 1, PSA 108.21, QED 0.45
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PUYCDWQGPHTQSF-NBBYSTNSSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at Wild type CMKL1 (unknown origin) expressed in COS-7 cells assessed as accumulation of inositol phosphate incubated for 3 hrs by liquid scintillation counting method
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1045.16
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cncnc1
InChIKey: RPAXCRBQXCVMDW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 3.25, HBA 7, HBD 1, PSA 110.2, QED 0.49
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)c(OC)c(OC)c3)c3c(N)ncnc32)CC1
InChIKey: DIXPDBVWKBKXJG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 509.61, ALogP 2.6, HBA 10, HBD 1, PSA 120.86, QED 0.31
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4cccc(F)c4)C3)cc2oc1=O
InChIKey: RWXZXJNJQZFMAE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's spectrophotometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.47, ALogP 4.84, HBA 4, HBD 0, PSA 42.68, QED 0.58
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: PLCOMBRTKZIGSY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 450.59, ALogP 3.11, HBA 7, HBD 2, PSA 82.62, QED 0.67
Compound (SMILES): Cn1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)c2c([nH]c3ccccc32)c1=O
InChIKey: HGKGUFUFRMVUKS-OALUTQOASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (unknown origin) incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.45, ALogP 2.26, HBA 4, HBD 2, PSA 87.2, QED 0.5
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
InChIKey: YDYJBUHNTGURQT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 510.58, ALogP 3.75, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): CCCN(CCC)c1ccc(C=O)cc1Br
InChIKey: WIBRZAPMVFXQDF-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Competitive inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as increase in Km without change in Vmax using hexanal as substrate by Michaelis-Menten analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 284.2, ALogP 3.89, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: DKINZDOUKCFBKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1R expressed in CHO-K1 cell membrane assessed as increase in [35S]GTPgammaS binding
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 619.53, ALogP 5.53, HBA 3, HBD 1, PSA 103.72, QED 0.3
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc2c(c1)COC2)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: BVBQNBRZGIFATQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of HSD17B10 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.38, ALogP 3.94, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2Br)cc1
InChIKey: RDROKTFULACVDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.45, ALogP 3.07, HBA 8, HBD 3, PSA 122.47, QED 0.4
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: FFLJVBPCONQSQW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Affinity Phenotypic Cellular interaction: (Western Blot (inhibition of ALK2 catalysed phosphorylation of SMAD1/5/8, BMP branch signalling)) EUB0001464a ACVR1
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@H]1CCO
InChIKey: NNVCMAZWDXXBGK-GFCCVEGCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 327.41, ALogP -0.53, HBA 5, HBD 2, PSA 103.94, QED 0.77
Compound (SMILES): Cc1nc(NCc2ccsc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KRWCFCQJKXIENS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) by ADP hunter plus assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 336.42, ALogP 3.58, HBA 6, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: OWUPLLATCGWWNP-MWOZDUBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 739.7, ALogP 3.35, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CC1CC1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: SFNVUZGWWDUWJI-VRDCJJRQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 541.69, ALogP 5.32, HBA 5, HBD 3, PSA 94.66, QED 0.25
Compound (SMILES): COc1nc(C)nc2[nH]cc(-c3ccncc3)c12
InChIKey: MSJVVYBVCYREFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by ADP hunter plus assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.27, ALogP 2.34, HBA 4, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: XGCLYPPRQZTIBB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 18.54 nM (pChEMBL 7.730000019073486)
Descriptors: MW 350.42, ALogP 2.74, HBA 3, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)c2ccc(N3CCN(C(=O)CCCCCCCn4c(=S)[nH]c5ccccc5c4=O)CC3)cc2)cc1)c1ccccc1
InChIKey: CZGDEAFDAONGHS-CLOQWIPESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation by dual luciferase reporter gene assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 917.19, ALogP 9.77, HBA 8, HBD 4, PSA 139.77, QED 0.03
Compound (SMILES): CCCCN1CCN(C2(CN(C(=O)CC)c3cccc(C(F)(F)F)n3)CCOCC2)CC1
InChIKey: QQCQSVTXVRDJPO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 456.55, ALogP 3.81, HBA 5, HBD 0, PSA 48.91, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(F)cc1
InChIKey: GYTKYZPVQMIYND-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red based stopped flow CO2 hydration assay
Measurement: Ki = 115.1 nM (pChEMBL 6.940000057220459)
Descriptors: MW 334.33, ALogP 1.2, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIKey: RUENPJLKDXSHQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 pL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, I pL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 pL of a 50 mM EDTA solution. Aliquots (5 uL) of the kinase reaction are transferred to a low volume white 384 well plate (Coming 3674), and 5 pL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
InChIKey: SIIPSHJEGRKPEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 437.48, ALogP 3.62, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): Cc1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)c[nH]c1=O
InChIKey: HVZFTSPUWVDNIF-GJZGRUSLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (unknown origin) incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 323.35, ALogP 0.92, HBA 3, HBD 2, PSA 82.27, QED 0.82
Compound (SMILES): C[C@H]1CCCN1c1c(C#N)c2c(N)ncnc2n1C
InChIKey: DCOXMFDDEKIJAR-QMMMGPOBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 256.31, ALogP 1.41, HBA 6, HBD 1, PSA 83.76, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3cccnc3)c2)cc1
InChIKey: OKFWXHZWCVPTON-ONEGZZNKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 317.35, ALogP 3.43, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): Fc1ccc([C@]2(CCNCc3cccc(Cl)c3)CCO[C@]3(CCOC3)C2)nc1
InChIKey: VDEAHPKUJXNLGH-FGZHOGPDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 404.91, ALogP 4.26, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: KFCMKFQXUXVKHR-ZSALEZMSSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15390
Assay: Modulator activity at rat Nav1.4 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 1150.3 nM (pChEMBL 5.940000057220459)
Descriptors: MW 3261.75
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: LQAIMOYHJBOUSX-WMZOPIPTSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6 preincubated for 10 min followed by addition of NADPH and measured after 10 min by LC-MS/MS analysis
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 346.38, ALogP 2.8, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@H]3C[C@H](Oc4ccncn4)C[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O
InChIKey: LIASTFOSARABBU-KWODUMNSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ mutant in human THP-1 dual cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 634.53, ALogP 1.92, HBA 15, HBD 4, PSA 199.1, QED 0.24
Compound (SMILES): CCCCSc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: PMFBNJFKLMOVAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed in Escherichia coli using H3K9(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 228.27, ALogP 1.36, HBA 4, HBD 2, PSA 83.05, QED 0.45
Compound (SMILES): CCc1cccc(N2CCN(CCC(c3cccc(O)c3)c3cccc(O)c3)CC2)c1Cl
InChIKey: GZVVQJFPHWQITG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.01, ALogP 5.66, HBA 4, HBD 2, PSA 46.94, QED 0.49
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCNC1COC1)[C@H]1CCCc3cccnc31)C2
InChIKey: HCFZOYBEELAHRR-QPPBQGQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 421.59, ALogP 2.64, HBA 6, HBD 2, PSA 62.31, QED 0.61
Compound (SMILES): CCc1cccc(N2CCN(CCC(c3cccc(O)c3)c3cccc(OC)c3)CC2)c1Cl
InChIKey: UZHIOMXZZAVYQK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 465.04, ALogP 5.96, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3o2)cc1
InChIKey: CXFSODJRDWSLKC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 23.75 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.3, ALogP 3.77, HBA 4, HBD 3, PSA 83.37, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(Cl)ccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: MEDATINUJABWMR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of HSD17B10 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.8, ALogP 4.98, HBA 3, HBD 2, PSA 71.19, QED 0.6
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1cccc(F)c1
InChIKey: XQIDBAGSIAXQHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 420.48, ALogP 3.83, HBA 5, HBD 0, PSA 63.41, QED 0.58
Compound (SMILES): O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIKey: ZGJIUUQQZUDAKL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of PXR (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 454.57, ALogP 4.7, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LOJOAZJDEFCKLF-ZJZGAYNASA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 685.85, ALogP 0.83, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: KSMXNEYOFKPWFI-XNYOGECLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1854.21
Compound (SMILES): Cc1nn(C)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
InChIKey: HZCHVYOFMPDLIU-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 365.45, ALogP 2.2, HBA 9, HBD 2, PSA 113.61, QED 0.73
Compound (SMILES): CC(C)Oc1ccc2c(=O)[nH]c3sccc3c2c1
InChIKey: RRNITWOICYYQGQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP10 (809 to 1017 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 13 hrs by fluorescence based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 259.33, ALogP 3.53, HBA 3, HBD 1, PSA 42.09, QED 0.76
Compound (SMILES): Cl.O=C(Cc1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YDQXNBRFGWNDKZ-BKTSAOQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 450.54, ALogP 2.28, HBA 6, HBD 3, PSA 95.17, QED 0.65
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)c2ccccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IJNOPYCGURZNHU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in Sf9 cell membranes co-exprssing GsalphaS assessed as stimulation of [35S]GTPgammaS binding incubated for 90 mins by scintillation counting analysis
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 970.36, ALogP 8.7, HBA 9, HBD 5, PSA 210.97, QED 0.01
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3ccc(S(N)(=O)=O)cc3)c(C#N)c(C(C)C)n2)cc1
InChIKey: JNXXZYRIJMSMRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.66 nM (pChEMBL 8.020000457763672)
Descriptors: MW 497.6, ALogP 3.85, HBA 9, HBD 2, PSA 148.06, QED 0.26
Compound (SMILES): COc1ccccc1-c1cc(C2CCN(C)C2)ccc1Cl
InChIKey: MQLWANLDQKRYQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-mediated cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 301.82, ALogP 4.43, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): O=C(O)c1c(O)c(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: SWKCGRQWBFXVOO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from human cytoplasmic domain of STING G230A/R293Q double mutant (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.75, ALogP 2.46, HBA 7, HBD 3, PSA 129.96, QED 0.49
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZHIKDBGWXAAPBG-MLCQCVOFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant C-terminal 10His-tagged human coagulation factor 10a (Leu24 to Lys488 residues) expressed in baculovirus infected Sf9 insect cells using Bz-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 728.88, ALogP -0.96, HBA 10, HBD 11, PSA 299.26, QED 0.05
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4cccc(C#N)c4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: HSISPDIJGGZDQA-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Enzymatic Activity Assay for Rec Human PI3Kgamma: The activity of recombinant human PI3Kγ (aa144-1102)-6His was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at rt. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kγ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of PI3Kγ for 15 min prior to the addition of 2 l substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter.
Measurement: IC50 = 0.501 nM (pChEMBL 9.300000190734863)
Descriptors: MW 535.65, ALogP 4.5, HBA 7, HBD 2, PSA 132.26, QED 0.46
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCNC(=O)C4CCN(Cc5ccc(OCCCN6CCCCC6)cc5)CC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: HCGJLZJKRXHJPL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P1294 from human H3R receptor expressed in HEK293 cells by radioligand competition binding assay
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 947.19, ALogP 4.73, HBA 12, HBD 2, PSA 161.12, QED 0.05
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1
InChIKey: VMVFABHXOIBCAE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 404.47, ALogP 2.55, HBA 7, HBD 1, PSA 94.82, QED 0.68
Compound (SMILES): CC(C)(CCCCCCN=[N+]=[N-])c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: COBIZFCCWZEOOU-MISYRCLQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at 3xHA tagged human CB2 receptor expressed in CHO-K1 cells assessed as reduction in forskolin-stimulated cAMP accumulation incubated for 30 mins by cAMP assay
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 429.61, ALogP 6.59, HBA 4, HBD 2, PSA 98.45, QED 0.2
Compound (SMILES): [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1
InChIKey: WZMIWVZGYMKUDV-WFGJKAKNSA-N
Target: Serine/threonine-protein kinase DCLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N568
Assay: DCAMKL2(h) Kinase panel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.38, ALogP 3.33, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): O=C1N=C(Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1
InChIKey: RJPNRXFBYZVRIB-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 401.28, ALogP 5.02, HBA 5, HBD 1, PSA 67.24, QED 0.61
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(F)F)cc13
InChIKey: ISRLNSUYNQXWKJ-HFTRVMKXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT receptor expressed in human HEK293 cells assessed as inhibition of substrate transport measured after 1 hr by flourescence based plate reader assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 291.38, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCC3CCN(C)CC3)c3ccccc3)s2)cc1OC
InChIKey: XYFHAWFMUWLTNQ-PTYUOYDSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Antagonist activity at muscarinic M3 receptor in rat trachea assessed as inhibition of carbachol-induced contraction
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 728.69, ALogP 6.56, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): Nc1c(C(=O)C2CCNCC2)cnn1-c1ccc(OC(F)(F)F)cc1
InChIKey: OOUGXIZAHWLQEM-UHFFFAOYSA-N
Target: Serine protease inhibitor A3N (SINGLE PROTEIN), Mus musculus
UniProt: Q91WP6
Assay: Inhibition of SerpinA3n in mouse ScGT1 cells infected with 22L prion assessed as reduction of PrPSc accumulation measured after 3 days by densitometric analysis
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 354.33, ALogP 2.54, HBA 6, HBD 2, PSA 82.17, QED 0.82
Compound (SMILES): CC12CC3CC(NC(=O)N[C@H]4CC[C@H](Oc5ccc(C(=O)O)cc5)CC4)(CC(C1)c1ccccc13)C2
InChIKey: GHQKXHKEINKVMR-XHGGZPDSSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.63, ALogP 5.98, HBA 3, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): Cc1nc(OCc2ccccc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: MLAPBLMPGXKRBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by ADP hunter plus assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.38, ALogP 3.49, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): Cn1c(=O)cc(NC(C)(C)c2ncc(C3CC3)cn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIKey: NSEPTCJLWMVQFB-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCOR peptide binding to human BCL6 expressed in Escherichia coli measured after 270 mins by BCOR ULight TR-FRET assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 485.98, ALogP 5.22, HBA 8, HBD 2, PSA 108.52, QED 0.36
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCN(C)CCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: RAJKNXSUPLWLOY-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 595.75, ALogP 2.96, HBA 9, HBD 3, PSA 136.63, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: QLVGSBXIQFERFK-NBBYSTNSSA-N
Target: Chemerin-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Displacement of TAMRA-labeled C9 from Nluc/eYFP-tagged GPR1 (unknown origin) transfected in HEK293 cells assessed as inhibition constant incubated for 1 hrs by BRET analysis
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1063.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JRICIAQONPNSBW-SHNWFWOJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1515.79
Compound (SMILES): C[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cccc2Cl)C(=O)N1C
InChIKey: DQAVYPSHLPBIAS-ZDUSSCGKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity against human STING HAQ variant expressed in THP-1 cells co-expressing ISRE.ISG54 incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 505.9, ALogP 5.96, HBA 2, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): Cc1nc(NCc2cccs2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KJCRALOGJOLXCU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by TR FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 3.58, HBA 6, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1
InChIKey: NVPFAXHXXODQRO-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Binding affinity to human cGAS assessed as dissociation constant measured upto 240 secs by surface plasmon resonance assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 379.25, ALogP 2.75, HBA 4, HBD 2, PSA 74.15, QED 0.72
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCCCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: GQPHDBXDJOKWED-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 580.74, ALogP 4.2, HBA 8, HBD 3, PSA 133.39, QED 0.41
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-GWVAEIQVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity against human STING HAQ variant expressed in THP-1 cells co-expressing ISRE.ISG54 incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCN1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: STAHMXIYSLAGBJ-NOZRDPDXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.62, ALogP 2.98, HBA 6, HBD 1, PSA 53.52, QED 0.64
Compound (SMILES): O=C(O)c1ccc2oc(CNC(=O)c3cnn4cccnc34)cc2c1
InChIKey: HMDSISJUQIPTNZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time-resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.31, ALogP 2.1, HBA 6, HBD 2, PSA 109.73, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(S)O[C@H]2[C@H]1F
InChIKey: IAOSONHXVQMOMS-HUYGOBHQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 12120 nM (pChEMBL 4.920000076293945)
Descriptors: MW 694.54, ALogP 2.19, HBA 18, HBD 4, PSA 228.76, QED 0.17
Compound (SMILES): CCCN(CCC)Cc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: FLEOKEKDZHOOHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5-HT1ER (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.89, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): COc1ccccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: PYAFWWXPXHSNDM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 1626.67 nM (pChEMBL 5.789999961853027)
Descriptors: MW 547.56, ALogP 5.34, HBA 9, HBD 2, PSA 103.55, QED 0.21
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: GAESUMXHPCHJKQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-HT reuptake by spectrophotometric analysis
Measurement: IC50 = 29.22 nM (pChEMBL 7.53000020980835)
Descriptors: MW 587.81, ALogP 7.06, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2ncc3c(N)n[nH]c3n2)cc1
InChIKey: VYIKAHZTFTUSJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BR1
Assay: Inhibition of human SGK3 in presence 500 uM presence of ATP
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.86, ALogP 2.93, HBA 7, HBD 3, PSA 150.44, QED 0.45
Compound (SMILES): O=C(O)c1c(F)ccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: UXJLSAVVQKZRIH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time-resolved FRET-based assay
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 354.3, ALogP 2.24, HBA 6, HBD 2, PSA 109.73, QED 0.58
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCCCNC(=O)c1cc2ccccc2[nH]1
InChIKey: PUTDAMBATXHKHN-RBQJHTGYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK293T cells assessed as Galphai2 activation preincubated with compound in D-PBS for 3 hrs followed by coelenterazine addition for 5 mins once again compound addition for 10 mins by BRET assay
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 515.65, ALogP 5.07, HBA 5, HBD 3, PSA 94.66, QED 0.21
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(C(N)=O)C2)CN3)c1F
InChIKey: GZQHHAHIJAPECC-VXKWHMMOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 445.93, ALogP 3.16, HBA 5, HBD 3, PSA 114.34, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: ZXTMDWZARZFLQP-QKQNDHNRSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulator activity at human Nav1.5 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 215.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 3375.86
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCCC3)ccc1C2=O
InChIKey: FDGXVDUYFWJNRM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] N-alpha methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells measured after 90 mins
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 414.51, ALogP 4.19, HBA 6, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccsc2)[nH]c2ccccc12
InChIKey: NCOQFHIDDWOEMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Positive allosteric modulation of CB1 receptor in MF1 mouse vas deferens assessed as inhibition of AEA-induced electrically evoked vas deferens contraction incubated for 13 mins followed by electrical stimulation for 2 mins (Rvb= 460 nM)
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.43, ALogP 5.31, HBA 3, HBD 1, PSA 58.93, QED 0.39
Compound (SMILES): O=C(O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: ITYJDGPPMPQLSS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from human cytoplasmic domain of STING G230A/R293Q double mutant (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.75, ALogP 2.76, HBA 6, HBD 2, PSA 109.73, QED 0.57
Compound (SMILES): COc1cc(CNc2ccc3c(c2)ncn3-c2ccccc2)ccc1OCCO
InChIKey: FNNZOQPZURDRII-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.46, ALogP 4.02, HBA 6, HBD 2, PSA 68.54, QED 0.48
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2[C@H]2CCN(CCN(C)C)C2)n1
InChIKey: DVEBRKLPVWPNPS-SANMLTNESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D2 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.68, ALogP 7.06, HBA 7, HBD 0, PSA 59.31, QED 0.21
Compound (SMILES): NCc1n[nH]c(=O)c2ccccc12
InChIKey: BCORFYODLSYUNB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Binding affinity to MTA-bound human PRMT5 assessed as dissociation constant by SPR assay
Measurement: Kd <= 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 175.19, ALogP 0.38, HBA 3, HBD 2, PSA 71.77, QED 0.66
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccnc4C)n(Cc4ccco4)c(=O)c23)C1
InChIKey: PQYXGDZAWKQEEM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 domain (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 509.61, ALogP 3.44, HBA 9, HBD 1, PSA 110.33, QED 0.31
Compound (SMILES): CN(CCCC(F)F)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: HUXCCRUQLRWJNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human recombinant MAO-B expressed in supersomes using kynuramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 417.45, ALogP 4.34, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): O=C(NCc1cc2cc(Cl)cc(-c3nn[nH]n3)c2o1)c1cnn2cccnc12
InChIKey: SMBDYXWMASWWCH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells assessed as NF-kappaB reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.78, ALogP 2.24, HBA 8, HBD 2, PSA 126.89, QED 0.48