lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccccc3O)n3ccnc23)C1
InChIKey: ZVRHQZYZNJOIKT-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 324.39, ALogP 2, HBA 7, HBD 2, PSA 78.58, QED 0.77
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCCC3)C1
InChIKey: YVCOPUPWDKEPBL-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 406.45, ALogP 4.25, HBA 5, HBD 2, PSA 61.28, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)/C=C3\OC(C)(C)OC3=O)c3cc(Br)ccc32)cc1
InChIKey: XGPQZUKEMXUWTP-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand transfer activity
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 504.36, ALogP 4.33, HBA 7, HBD 0, PSA 91.67, QED 0.3
Compound (SMILES): O=Cc1cc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c2ccccc2c1O
InChIKey: LKMAIUASYOEMFS-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.37, ALogP 1.57, HBA 7, HBD 3, PSA 150.73, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2cc3[nH]nc(/C=C/c4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)c3cc2C)c1
InChIKey: UZMOCNHBGNENKK-FMIVXFBMSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 582.7, ALogP 6.42, HBA 6, HBD 1, PSA 96.99, QED 0.28
Compound (SMILES): CC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: XZKPCJGNLGDFNI-UVMUOWLQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) pre-incubated for 20 min followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 1246.43
Compound (SMILES): C[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)n2)C1
InChIKey: YYJHZFOOIDGCFE-KPBNCHHWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 554.7, ALogP 2.4, HBA 11, HBD 2, PSA 127.66, QED 0.57
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2cccc(OCc3ccccc3)c2)c2ccccc21.[Br-]
InChIKey: YJUBXAFHTHHJQA-WAQYZQTGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 280.05 nM (pChEMBL 6.550000190734863)
Descriptors: MW 703.71, ALogP 9.03, HBA 3, HBD 2, PSA 59.17, QED 0.1
Compound (SMILES): Cn1nccc1Cc1ccc2c(c1)CCN([C@@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@H]1O)C2
InChIKey: KQBRZVZHHHSTLW-KAYWLYCHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.65, ALogP 3, HBA 7, HBD 2, PSA 86.52, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1I
InChIKey: GMAPLQMGEFYTNO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 547.36, ALogP 4.42, HBA 5, HBD 2, PSA 88.39, QED 0.23
Compound (SMILES): COc1cccc(-c2ccc3c(/C=C/c4ccc(C(=O)N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c2)c1F
InChIKey: ZXFCBGOZYRTYDH-NIKHWINYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.58, ALogP 5.37, HBA 4, HBD 2, PSA 70.25, QED 0.4
Compound (SMILES): C[C@@H]1CCCC[C@@]1(C)Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: VVDOBAZDCALNDT-BIBXISHDSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in CCL20-stimulated human CD4+ Th17 T cells assessed as inhibition of calcium influx preincubated for 20 mins followed by CCL20 addition by FLIPR assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 386.45, ALogP 2.21, HBA 7, HBD 3, PSA 111.63, QED 0.68
Compound (SMILES): CC1(c2ccn3c(-c4cccc(N[C@H]5CNC[C@@H]5F)n4)cnc3c2)CC1
InChIKey: LVDGPLKQEUXHAV-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 351.43, ALogP 3.17, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCCC(=O)Nc1ccccc1N
InChIKey: OXXSBNVFRUWHPY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 538.69, ALogP 6.52, HBA 6, HBD 3, PSA 98.5, QED 0.12
Compound (SMILES): COc1cc(Nc2ncc3c(C)cc(=O)n(C4CCCC4)c3n2)cc(OC)c1OC
InChIKey: AKEOPJMQDNOIPR-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.47, ALogP 3.98, HBA 8, HBD 1, PSA 87.5, QED 0.66
Compound (SMILES): CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)cc1
InChIKey: ZHBAHFNRYZBPAP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496.51, ALogP 3.88, HBA 7, HBD 1, PSA 82.05, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2cccc3ccccc23)c2ccccc21.[Br-]
InChIKey: DLGKCAUSGDYHCF-SNYZSRNZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.56, ALogP 4.88, HBA 2, HBD 1, PSA 37.91, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccccc1S(=O)(=O)NC(=O)c1cc(C(=O)O)ccn1
InChIKey: UWIQCBZMFVYBOY-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 1 hrs by fluorescence polarization assay
Measurement: IC50 = 21570 nM (pChEMBL 4.670000076293945)
Descriptors: MW 375.36, ALogP 1.02, HBA 6, HBD 3, PSA 142.53, QED 0.64
Compound (SMILES): CC[n+]1cn(C[C@H](Cc2ccccc2)NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.[Br-]
InChIKey: PSRDIFNACSJCFW-FTBISJDPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.51, ALogP 6.42, HBA 2, HBD 2, PSA 49.94, QED 0.21
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(Nc3cc(Cl)c(Cl)c(Cl)c3)ncc21
InChIKey: CAELHFFZQPQTHQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.71, ALogP 6.09, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): O=P(O)(O)OC[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: XMOGMJZMSFFUHF-MROZADKFSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.13, ALogP -2.21, HBA 5, HBD 5, PSA 119.25, QED 0.34
Compound (SMILES): CN1CCC(Nc2nc(-c3ccccc3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: ZTGPJDRSBCJCDN-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 418.59, ALogP 4.09, HBA 6, HBD 1, PSA 49.22, QED 0.63
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
InChIKey: QXYRGBPWPCPCOL-AFYYWNPRSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 347.42, ALogP 1.36, HBA 4, HBD 5, PSA 114.45, QED 0.28
Compound (SMILES): C=CC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@H](CC(C)C)NC(=O)COc1cccc(OC)c1
InChIKey: SDNYGMLLHPURIR-GOTSBHOMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) at 2 uM using Z-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487, ALogP 3.74, HBA 5, HBD 2, PSA 93.73, QED 0.42
Compound (SMILES): CC(=O)NCCNCc1cccc(-c2nc3ccc(-c4ccc(C(F)(F)F)cc4)c(C)c3[nH]2)c1
InChIKey: FRQSUNPQQDFQQM-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 466.51, ALogP 5.45, HBA 3, HBD 3, PSA 69.81, QED 0.32
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCCC(F)c1ccc(Cl)cc1
InChIKey: YQWFKLQPKYCJDE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human HT29-L23 cells assessed as decrease in MLKL phosphorylation preincubated for 30 mins followed by TNF-alpha/SMAC mimetic/Z-VAD addition measured after 6 hrs fluorescence based analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 455.9, ALogP 4.91, HBA 5, HBD 2, PSA 85.31, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: MMOWONSOOZTPRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 521.91, ALogP 4.51, HBA 6, HBD 2, PSA 119.97, QED 0.4
Compound (SMILES): O=C1NN(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(Br)cc([N+](=O)[O-])c1
InChIKey: URMVXTYZPYWNAA-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of recombinant hexahistidine-tagged ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) using (5'FAM-d(CAT)r(GGm6ACA)d(TATGT)-3'BHQ1) as substrate preincubated with compound followed by substrate addition and measured after 1 hrs by MazF RNA endonuclease digestion based microplate reader analysis
Measurement: IC50 = 5027 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.62, ALogP 3.47, HBA 4, HBD 1, PSA 92.55, QED 0.35
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)n3)CCCC4)C2)C1
InChIKey: JSPWKFIWAQUZOZ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 428.54, ALogP 3.43, HBA 5, HBD 1, PSA 78.01, QED 0.65
Compound (SMILES): CCOC(=O)c1cc(C(=O)NCc2ccccc2CCC(F)(F)F)n(-c2cccc(NC(=O)[C@H](C)N)c2)c1
InChIKey: ATBVRXQMUDJKQS-KRWDZBQOSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 530.55, ALogP 4.36, HBA 6, HBD 3, PSA 115.45, QED 0.34
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)ccc1Br
InChIKey: FDTLKFQJLBLWCF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 using PDHKtide and Mn2+ as substrates pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.67, ALogP 3.91, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): O=Cc1cc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)ccc1O
InChIKey: XJZQHACYIBOSQU-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 350.31, ALogP 0.42, HBA 7, HBD 3, PSA 150.73, QED 0.66
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCO)CC2)n1
InChIKey: ZGDFKJDTBBCIQY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human his tagged BRD4-BD2 using Histone H4 peptide (1-21) K5/8/12/16Ac as substrate preincubated for 30 mins followed by addition of biotinylated peptide and measured after 30 mins by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.64, ALogP 6.88, HBA 7, HBD 1, PSA 76.3, QED 0.25
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-FZKCQIBNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): COc1cccc2c(N3CCC(C)(CNS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: DDYDIJOYGMXTOT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 389.48, ALogP 1.51, HBA 6, HBD 2, PSA 121.34, QED 0.8
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OCCCCCCCCOc1cc(CCCCC)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: VWCIPILJJCJGQO-LZCGGXSTSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-pentazocine from human Sigma 2 receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 767.19, ALogP 15, HBA 4, HBD 0, PSA 36.92, QED 0.07
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: MNVWUSQHBZOFFG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 523.64, ALogP 6.15, HBA 6, HBD 4, PSA 133.17, QED 0.09
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: FJAFHKKVYQCBAO-PONZHHSRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 725.04, ALogP 2.4, HBA 7, HBD 7, PSA 163.71, QED 0.1
Compound (SMILES): O=C(/C=C/C=C/c1ccc(F)cc1)c1cc2ccccc2o1
InChIKey: WVLGLVZRVPPUEI-JGOQQPJWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 292.31, ALogP 5.02, HBA 2, HBD 0, PSA 30.21, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OC)nc2N1C1CCCC1
InChIKey: TZKOFEKVMCMJQE-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 479.63, ALogP 3.48, HBA 8, HBD 1, PSA 77.07, QED 0.67
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)N[C@H]1CC[C@H](Oc4ccc(OCCCC(=O)O)cc4)CC1)(C3)C2
InChIKey: MGKPIOWDXUKZPS-NWYLBGHXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.66, ALogP 5.67, HBA 4, HBD 3, PSA 96.89, QED 0.38
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(Cl)c(F)c1
InChIKey: LKDOWSPCKCDOKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by automatic patch clamp assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 502.9, ALogP 3.49, HBA 7, HBD 1, PSA 82.05, QED 0.52
Compound (SMILES): CCCCNc1nc(N)nc2c3ccccc3n(Cc3ccccc3)c12
InChIKey: SVJGAPCQRWIVDO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.45, ALogP 4.43, HBA 5, HBD 2, PSA 68.76, QED 0.51
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1ccc2cc1OCCCCCCOc1cncc(c1)-c1nc(ncc1F)N2
InChIKey: LADUIAMDKZVVSJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 546.65, ALogP 5.11, HBA 8, HBD 2, PSA 101.5, QED 0.47
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OCc4ccc(Cc5ccccc5F)cn4)C=C[C@@]31CCN(C)C2
InChIKey: WEETWEFAKIXOIK-LFERIPGTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 357.77 nM (pChEMBL 6.449999809265137)
Descriptors: MW 486.59, ALogP 5.2, HBA 5, HBD 0, PSA 43.82, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cc2[nH]ccc2cc1Cl
InChIKey: AGNOSXQMJWOMAU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to recombinant N-terminal 6His-tagged Nurr1 LBD (362 to 598 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3)-R3-pRARE2 cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.78, ALogP 4.56, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OCC(C)(CO)C(=O)NCCCCC(Cl)C(OCc3ccccc3[N+](=O)[O-])OCc3ccccc3[N+](=O)[O-])[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)OCCOCCOCCOCCOCCOCCO)O2)c(=O)[nH]c1=O
InChIKey: CEHATOPVAMKYIL-JHDJNTMOSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HeLa cell lysate incubated for 3 hrs in presence of UV irradiation by TRAP analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 4909.95
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(N)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: WEQNRXXKCNZFLF-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.68, ALogP 3.41, HBA 9, HBD 3, PSA 120.08, QED 0.42
Compound (SMILES): CCN1CCC(NC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: NLFVLKGQSNBPCV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 551.64, ALogP 5.71, HBA 7, HBD 2, PSA 88.61, QED 0.43
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3nc(C(F)(F)F)cc(=O)[nH]3)ccc2N1
InChIKey: XPDYYZNYLJVQKE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 397.38, ALogP 3.04, HBA 5, HBD 2, PSA 91.92, QED 0.47
Compound (SMILES): OB1OCCc2ccc(NC(=S)Nc3ccc(F)cc3)cc21
InChIKey: QOEVBYIZPGXVHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 433.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 316.17
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cc(C(C)C)cccc2=O)cc1
InChIKey: AZPHVOGLXCADAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.39, ALogP 3.25, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC[C@H](F)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: BRPGPFYYJCVSPX-AWEZNQCLSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 450.33, ALogP 3.77, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): O=c1cccccc1OCc1cccc2ccccc12
InChIKey: FCORLBPXKDJTIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 262.31, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): F[C@H]1CCNC[C@@H]1Nc1cccc(-c2cnc3cc(-c4nnc[nH]4)ccn23)n1
InChIKey: FDNFHEGSUAWGAP-ZFWWWQNUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.42, ALogP 2.29, HBA 7, HBD 3, PSA 95.82, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)cc1CO
InChIKey: WQCABYUOJVUOEC-JAGXHNFQSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.21, ALogP -3.24, HBA 9, HBD 6, PSA 191.54, QED 0.29
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(O[C@@H]2CCOC2)c2ccncc2n1
InChIKey: XDXKOWVDXGLSSC-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 354.34, ALogP 2.58, HBA 6, HBD 1, PSA 86.23, QED 0.77
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(Cl)c(Cl)c1
InChIKey: DRLMLFRLNXOGGG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 440.33, ALogP 4.31, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCCC(O)c1ccc(Cl)cn1
InChIKey: ZJEITEDIBHPUSP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal His-GST-tagged human RIPK1 (1 to 324 residues) extracted from baculovirus Sf9 cells incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 454.89, ALogP 3.33, HBA 7, HBD 3, PSA 118.43, QED 0.41
Compound (SMILES): CN1CCN(CCCOc2cccc(N3CCc4ccc(-c5ccnc6[nH]ccc56)cc4CC3=O)c2)CC1
InChIKey: FMWKBLJEAFCVNU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal-His6-tagged_ZB_TEV fused ROCK2 catalytic domain (19 to 417 residues) (unknown origin) expressed in insect High Five cells assessed as inhibition constant in presence of ATP at Km concentration
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 509.65, ALogP 4.38, HBA 5, HBD 1, PSA 64.7, QED 0.37
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: USPBJSKUJRYCEK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 565.67, ALogP 6.1, HBA 7, HBD 2, PSA 88.61, QED 0.4
Compound (SMILES): O=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccnc(NC2CCC2)c1
InChIKey: JVNKVYGCQWKVQT-RBUKOAKNSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 366.47, ALogP 1.85, HBA 5, HBD 4, PSA 86.28, QED 0.63
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-OKEQGEBHSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta1 (unknown origin)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): Cc1csc(NC(=O)c2cc(OC3COC3)c3sccc3n2)n1
InChIKey: FBFFGJGCXLUWTN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 347.42, ALogP 3.09, HBA 7, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cc2[nH]ccc2cc1Cl
InChIKey: ZJPUSKBFLQMYJU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human full length Nurr1 monomer transfected in HEK293T cells cotransfected with pFR-Luc-NBRE incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 321.77, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(I)cc2)CC1
InChIKey: ZZINMSOGWJONAI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 475.37, ALogP 3.78, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): Fc1cc(NC2=NCC3(CC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: ZSNJXBSMJDMPFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of MAP4K1 in human PBMC assessed as inhibition of SLP76 phosphorylation at Ser376 residue incubated for 30 mins in presence of anti-CD3 antibody, anti-IgG crosslinking antibody and PGE2 by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.42, ALogP 5.81, HBA 5, HBD 2, PSA 71.53, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCCNC(=O)c2ccccc2O)CC(=O)NCc2ccccc2)cc1
InChIKey: RUROSDWNEMPBCJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 530.67, ALogP 4.21, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(C)Cc1c[nH]c2ccccc12
InChIKey: IWQGDOBQOHGLCW-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.42, ALogP 2.38, HBA 3, HBD 4, PSA 94.22, QED 0.36
Compound (SMILES): CN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(C(F)(F)F)cc6)c5=O)cc4)c23)c1
InChIKey: RXHPRVYRCORXEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 1982 nM (pChEMBL 5.699999809265137)
Descriptors: MW 708.7, ALogP 6.9, HBA 11, HBD 1, PSA 125.24, QED 0.17
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1cc(C3CCNCC3)ccc1C21CCCC1
InChIKey: LYFURINPBZIKPI-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant human GST-tagged SMARCA4 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 405.93, ALogP 4.68, HBA 4, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc([N+](=O)[O-])c1
InChIKey: LUBJBRITORKKGW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 37730 nM (pChEMBL 4.420000076293945)
Descriptors: MW 534.96, ALogP 5.11, HBA 9, HBD 0, PSA 131.68, QED 0.22
Compound (SMILES): C=CC(=O)N1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: BMUSKHUHESQMIP-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.89, ALogP 1.69, HBA 8, HBD 1, PSA 96.37, QED 0.74
Compound (SMILES): CCCCCc1ccc(-c2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: OLAQXZWTENZHLE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 355.48, ALogP 5.13, HBA 4, HBD 1, PSA 51.58, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: PBPVWSQAEWVPQU-WXVVXWQXSA-O
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Competitive binding affinity to human Integrin alpha5beta1 incubated for 1 hrs in presence of fibronectin by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1725.18
Compound (SMILES): CNC(=O)CCc1cc(I)c(Oc2ccc(OC)cc2)c(I)c1
InChIKey: VJSMKURLXJSCTI-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 537.14, ALogP 4.38, HBA 3, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): Cn1ccc(-c2c(CC(=O)N(C3CCCC3)C(C(=O)NC34CC(C)(C3)C4)c3ccccc3)cnn2C)n1
InChIKey: NRNMCXRFDYQWFT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.65, ALogP 3.93, HBA 6, HBD 1, PSA 85.05, QED 0.51
Compound (SMILES): COC(=O)C(C)(C)Oc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: BABPRGQZGPVAED-NKCBHIFGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.69, ALogP 5.76, HBA 5, HBD 2, PSA 85.89, QED 0.45
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: VCGLKLREWUEYFH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MKN-45 cells
Measurement: IC50 = 80.34 nM (pChEMBL 7.090000152587891)
Descriptors: MW 505.94, ALogP 3.27, HBA 9, HBD 1, PSA 131.98, QED 0.23
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: JZONRWIPANARGU-PKNBQFBNSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 554.63, ALogP 3.03, HBA 6, HBD 2, PSA 111.29, QED 0.24
Compound (SMILES): Cc1c(COc2cccc(CNC(C(=O)NO)C(C)O)c2)cccc1-c1ccccc1
InChIKey: DDULDEOXXGJMTK-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 420.51, ALogP 3.59, HBA 5, HBD 4, PSA 90.82, QED 0.31
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4ccc(F)cc4o3)C[C@@H]2C)c1
InChIKey: HCLFSWYHEMPQAG-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]5IBOM from OX2R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 434.48, ALogP 3.6, HBA 7, HBD 0, PSA 80.29, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: VLAYZXOQMNJYNU-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.75, ALogP 4.15, HBA 10, HBD 2, PSA 123.6, QED 0.46
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(/C=C/c3ccc(N(C)C)cc3)nc2c1
InChIKey: SXTVKLLEYYGYHA-JXMROGBWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD2 (349 to 460 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 351.41, ALogP 3.18, HBA 5, HBD 1, PSA 67.45, QED 0.76
Compound (SMILES): NC(=O)c1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: UBKAKYFRDGQVJG-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.36, ALogP 1.22, HBA 6, HBD 3, PSA 97.34, QED 0.66
Compound (SMILES): O=C(CN1CCOCC1)NCc1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: RGXZIMFKDQBCPH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 200.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.61, ALogP 4.45, HBA 8, HBD 2, PSA 97.84, QED 0.49
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCC3CCOC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: FVSHPCFEJRTBQJ-WIIYFNMSSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 480.61, ALogP 2.61, HBA 7, HBD 3, PSA 95.95, QED 0.48
Compound (SMILES): Cc1csc(-c2ccc3nc4c(c(N)c3c2)CCCC4)c1
InChIKey: UUIMCDFDPAKGBU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 294.42, ALogP 4.73, HBA 3, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): C#CCNC(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc(C)o2)C(C)(C)C)c1O
InChIKey: NAEBZTVQHZXTFQ-SFHVURJKSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 471.54, ALogP 2.5, HBA 7, HBD 4, PSA 145.39, QED 0.39
Compound (SMILES): O=C(/C=C/C=C/c1ccc(F)cc1)c1c[nH]c2ccccc12
InChIKey: NSPBBNBHJZBXBZ-LZSLGQGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 291.32, ALogP 4.76, HBA 1, HBD 1, PSA 32.86, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1-c1cnn(C)c1
InChIKey: KPSHXQVDEXBDGN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 8152 nM (pChEMBL 5.090000152587891)
Descriptors: MW 501.55, ALogP 4.21, HBA 7, HBD 2, PSA 106.21, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1-c1ccc(=O)n(C)c1
InChIKey: YKVZKNIQKVSEKM-QVYRIUEQSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 601.71, ALogP 5.58, HBA 7, HBD 3, PSA 132.15, QED 0.21
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CCCC2)o1
InChIKey: CARRQGAZAGIFEM-GOSISDBHSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 437.5, ALogP 3.68, HBA 7, HBD 3, PSA 111.88, QED 0.38
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: BOJAQYDAZQCOEL-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 630.83, ALogP 5.98, HBA 9, HBD 0, PSA 89.1, QED 0.18
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc(C(F)(F)F)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: QOKOGKCNUUDSBT-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.52, ALogP 4.76, HBA 6, HBD 3, PSA 73.31, QED 0.61