lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1c(C(=O)N/N=C/c1ccc(O)cc1)cn2Cc1cc(-c2ccc(Cl)s2)no1
InChIKey: CHQCOFRBMRVOEC-KKMKTNMSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase
Measurement: IC50 = 20370 nM (pChEMBL 4.690000057220459)
Descriptors: MW 506.97, ALogP 5.54, HBA 8, HBD 2, PSA 101.88, QED 0.22
Compound (SMILES): O=Cc1ccc(-c2cc(C(=O)O)cn3cc(C(=O)N4CCN(S(=O)(=O)c5ccccc5)CC[C@H]4C(=O)NCCN4CCOCC4)nc23)cc1C(F)(F)F
InChIKey: UTFVWNIQQNJWMQ-PMERELPUSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Antagonist activity at human recombinant His-tagged wild type IL-1 beta assessed as inhibition of IL-1 beta/Alexa 647 labeled human IL-1R1 (1 to 332) interaction preincubated with IL-1 beta for 1 hr followed by IL-1R1 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 756.76, ALogP 2.88, HBA 10, HBD 2, PSA 170.93, QED 0.23
Compound (SMILES): Clc1ccccc1CN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: MBWYNWFRYBXJBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5cncn5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: CMAZTHQZULDROS-ZCJNRZIHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1125.31
Compound (SMILES): COc1cccc(Sc2ccc(C(=O)N3CCC(C)(N)CC3)o2)c1
InChIKey: RXURGUQBVBLAHA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length 6His-tagged wild type recombinant human SHP2 transfected in Escherichia coli BL21 Star (DE3) cells using DiFMUP as substrate preincubated for 40 mins in presence of bisphosphorylated IRS-1 peptide followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.45, ALogP 3.39, HBA 5, HBD 1, PSA 68.7, QED 0.92
Compound (SMILES): Cc1cc(NCCCCCCCNc2ccnc3cc(Cl)ccc23)n2nc(C(F)(F)F)nc2n1
InChIKey: BOBZZSFBFNUKPI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of Plasmodium falciparum DHODH measured over 60 secs by DCIP dye based colorimetric assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 491.95, ALogP 6.13, HBA 7, HBD 2, PSA 80.03, QED 0.26
Compound (SMILES): COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)nc1N1CCN(C)CC1
InChIKey: BPIHNCIAHOXBIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to PLK4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 494.63, ALogP 3.51, HBA 9, HBD 3, PSA 111.3, QED 0.41
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CNCc2nc(C4CC4)cn2-3)n1
InChIKey: MCDXGNNBKMEEEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 472.53, ALogP 3.98, HBA 8, HBD 2, PSA 102.55, QED 0.46
Compound (SMILES): COCCCc1cc(Cl)cc(-c2cc(-c3c[nH]c(=O)[nH]c3=O)cn(-c3cccnc3)c2=O)c1
InChIKey: TZFBCUCFCLFZML-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.91, ALogP 3.18, HBA 6, HBD 2, PSA 109.84, QED 0.41
Compound (SMILES): CC(C)n1nnnc1-c1cccc(N2C(=O)c3cc(-n4cnc(C5CC5)c4)ccc3C2(C)C)n1
InChIKey: TXQRFYWDMYPLEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 454.54, ALogP 4.27, HBA 8, HBD 0, PSA 94.62, QED 0.45
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(C)cc4)cs3)c(=O)oc12
InChIKey: NWWZQJHHKFBMCI-MFKUBSTISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.51, ALogP 5.46, HBA 7, HBD 1, PSA 76.72, QED 0.26
Compound (SMILES): CC(=O)OCCCCn1cccc1C(=O)NCc1ccccc1
InChIKey: JDVCOXZZGSHIQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 2.76, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): O=C(CCCCCCN1C(=O)C/C(=C\c2ccccc2Cl)C1=O)NO
InChIKey: LOZPGNPVVHLMMZ-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 364.83, ALogP 2.94, HBA 4, HBD 2, PSA 86.71, QED 0.24
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-n2cc(F)cn2)n1
InChIKey: YRCIBHCEMQQZSP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 526.58, ALogP 2.98, HBA 11, HBD 1, PSA 101.93, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: AFHWIOGITVXPBM-MZRLTUKFSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1344.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)F)cc2)cc1
InChIKey: XEWDALXHIKJGQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Rate of protein modification at carbonic anhydrase II (unknown origin) fragment assessed as inhibition constant
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.43, ALogP 0.96, HBA 5, HBD 2, PSA 123.4, QED 0.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: NLGUBSSSWONJGR-LARFQZFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1050.32
Compound (SMILES): CCCOc1cccc(-c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)cc(C(=O)O)c2)c1
InChIKey: NGBHCIMSACLGPK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of recombinant human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 467.52, ALogP 6.89, HBA 4, HBD 2, PSA 84.86, QED 0.28
Compound (SMILES): Cl.O=C(CCc1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MNPXBUYCRCAADV-DCDZALELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 23.58 nM (pChEMBL 7.630000114440918)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): [N-]=[N+]=NCCCCCCCCCCC(=O)NCCCCCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PAJDPVZTFITRPF-BWFXIHCISA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 2015.88
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccncc3[nH]2)cc1
InChIKey: VCLVJEOEQLBTEN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 351.41, ALogP 2.14, HBA 4, HBD 4, PSA 98.91, QED 0.39
Compound (SMILES): O=C1CCC2(CC(c3c(Cl)cccc3Cl)=NO2)C(=O)N1
InChIKey: IDGGGSXKPHJBAR-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 313.14, ALogP 2.29, HBA 4, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): CS(=O)(=O)NC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: QTMMTSQHBNALGJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.43, ALogP 3.02, HBA 5, HBD 1, PSA 89.27, QED 0.72
Compound (SMILES): C(#Cc1n[nH]c2ccc(-c3cncc(OCC4CCCN4)c3)cc12)c1ccsc1
InChIKey: SSOMQJQOTLKIIX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.51, ALogP 4.22, HBA 5, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): Cn1cc(C(=O)Nc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)cn1
InChIKey: BOFGLQQOUJENIM-AUWJEWJLSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.4, ALogP 3.04, HBA 5, HBD 3, PSA 104.7, QED 0.47
Compound (SMILES): Clc1ccc(Cl)c(CSc2nnc(-c3cnccn3)o2)c1
InChIKey: PVSDGVTVXNLNHV-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92508
Assay: Agonist activity at human PIEZO1 overexpressing HEK293-A cells co-expressing mCherry-piezo1 assessed as induction of calcium influx by fluo-3 based real-time flow cytometric analysis
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 339.21, ALogP 4.13, HBA 6, HBD 0, PSA 64.7, QED 0.67
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCCN4CCNCC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: BGGZVLNGJYWQDB-UUWRZZSWSA-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 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 750.68, ALogP 5.95, HBA 11, HBD 4, PSA 151.44, QED 0.08
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)C[C@H](C)N1c1cccc(O)c1
InChIKey: WCSBSVKXTPXOBT-HDICACEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP level preincubated for 15 mins followed by agonist addition and measured after 30 mins by HitHunter cAMP analysis
Measurement: IC50 = 242.03 nM (pChEMBL 6.619999885559082)
Descriptors: MW 324.47, ALogP 3.92, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIKey: CVWLNWLJBZNMAZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 343.38, ALogP 0.13, HBA 5, HBD 2, PSA 89.95, QED 0.8
Compound (SMILES): O=c1c2nn(CC(F)F)cc2c2ccc(Cl)cc2n1-c1cccnc1
InChIKey: ABGUABLHWFYOOP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 360.75, ALogP 3.65, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): Cn1ccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)n1
InChIKey: CVRIGGWHUIYMCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 447.53, ALogP 2.41, HBA 11, HBD 2, PSA 109.81, QED 0.46
Compound (SMILES): O=C(CN(C(=O)Cc1ccc(C(=O)NO)cc1)c1ccccc1)NC1CCCCC1
InChIKey: PEGRGVWESMESQM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 409.49, ALogP 2.83, HBA 4, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: GODXBVGRLSAWQJ-QJJPRLFZSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1090.11
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1OC
InChIKey: VIPUMHCNKQTWEI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 661.71, ALogP 6.42, HBA 9, HBD 2, PSA 128.57, QED 0.18
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cn(Cc2ccccc2[N+](=O)[O-])nn1
InChIKey: FXNRZXJSXPGATA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of C-terminal His-tagged truncated form of human tyrosinase using L-DOPA as substrate by spectrophotometric assay
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 363.33, ALogP 2.03, HBA 7, HBD 0, PSA 111.23, QED 0.39
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)CC1
InChIKey: JMHMXXRGFVSUJL-QFIPXVFZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 521.63, ALogP 5.53, HBA 8, HBD 0, PSA 90.96, QED 0.28
Compound (SMILES): O=C(CSc1nnc(-c2ccc3ncccc3c2)o1)NCc1ccc(Cl)c(Cl)c1
InChIKey: UKSKFXDDKGSACL-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 445.33, ALogP 5, HBA 6, HBD 1, PSA 80.91, QED 0.42
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(c3n[nH]c(=O)o3)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: LGMJLCUBUJKPKS-WQMNMMTGSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 584.69, ALogP 4.24, HBA 7, HBD 3, PSA 135.55, QED 0.4
Compound (SMILES): CCOCC1(COCC)CCC(c2n[nH]cc2CN(C)CCNC)CC1
InChIKey: SPEGERVLTUWZPA-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.55, ALogP 2.78, HBA 5, HBD 2, PSA 62.41, QED 0.6
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)CCN(CC2CC2)CC3)S(=O)(=O)N1
InChIKey: UQVJHVDAKQWYHX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosphatase assay
Measurement: IC50 = 6.04 nM (pChEMBL 8.220000267028809)
Descriptors: MW 369.42, ALogP 0.52, HBA 5, HBD 2, PSA 89.95, QED 0.81
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cncc(Cl)c1
InChIKey: CRWBJIFCUORJDO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 31.58 nM (pChEMBL 7.5)
Descriptors: MW 369.77, ALogP 2.36, HBA 8, HBD 2, PSA 124.75, QED 0.57
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2cc3ccccc3[nH]2)n1/N=C/c1ccc(C)cc1
InChIKey: PALCPRBDTZGJKV-PHBWDHFDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent based assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 493.6, ALogP 5.72, HBA 8, HBD 2, PSA 100.32, QED 0.13
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2OCC2(CC2)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: XNLHTJIFVHPLDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 470.51, ALogP 4.59, HBA 7, HBD 1, PSA 86.86, QED 0.47
Compound (SMILES): COc1cc(F)c(-c2ccc(S(N)(=O)=O)cc2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: UTESKOVITJRDTK-FSTMGOICSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 669.68, ALogP 4.23, HBA 7, HBD 3, PSA 161.73, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4c(C)cccc4NC(=O)C=C)nc32)cc1
InChIKey: OFJRNMLTWRKNGP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 619.68, ALogP 5.94, HBA 8, HBD 3, PSA 138.02, QED 0.18
Compound (SMILES): COc1ccc2[nH]cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: VMYVVCYJUSYWIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 391.52, ALogP 4.21, HBA 3, HBD 2, PSA 57.36, QED 0.63
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCN4CCCCC4)n(C)n3)n2)c1
InChIKey: ZJQVUAXWKIGORE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 433.56, ALogP 3.45, HBA 7, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): CC(=C(c1ccccc1)c1ccc(NCCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1
InChIKey: MOKWWRWIOIKWKA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 542.68, ALogP 8.17, HBA 4, HBD 2, PSA 71.33, QED 0.07
Compound (SMILES): O=C(NCc1ccccc1)c1nc2ccc(O)cc2s1
InChIKey: CZOIDQHBCVJTPH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 284.34, ALogP 2.93, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): Cl.O=C(CN1CCOCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: WWQNKOKBFQFSRK-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 471.65, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): CC(C)CC(C(=O)O)N(C)Cc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: PLPYXGIGHNOJGE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 378.47, ALogP 4.94, HBA 4, HBD 1, PSA 66.57, QED 0.6
Compound (SMILES): COc1ccc(CN(C#N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: MFZROQNGEHAGLE-VWLOTQADSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 472.55, ALogP 3.89, HBA 6, HBD 1, PSA 94.9, QED 0.27
Compound (SMILES): CCCCCCCCCCn1nc(C(=O)NO)cc1-c1ccc(OCC(C)C)cc1
InChIKey: IBQVLECCWPNEEI-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human recombinant ASM (His62 to Pro628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.58, ALogP 5.84, HBA 5, HBD 2, PSA 76.38, QED 0.23
Compound (SMILES): Cc1ccc(Cn2cc(COc3ccc(/C=N/NC(N)=S)cc3)nn2)cc1
InChIKey: HIPYTEVLGCSOLH-UFFVCSGVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Competitive inhibition of His-tagged human tyrosinase expressed in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 380.48, ALogP 2.38, HBA 6, HBD 2, PSA 90.35, QED 0.37
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AIAPZNJOJFJSQR-GZXHTMMISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin) using Bz-lle-Glu-Gly-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 793.95, ALogP 3.23, HBA 9, HBD 8, PSA 233.28, QED 0.04
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cccn(C2CC2)c1=O
InChIKey: JJZLDWBCAMPSMG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 449.51, ALogP 3.09, HBA 8, HBD 1, PSA 99.75, QED 0.62
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCCN4CCOCC4)c3)c2F)cc1OCc1ccc2nonc2c1
InChIKey: ANMCYWIEFNWEEL-UUWRZZSWSA-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 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 735.21, ALogP 5.87, HBA 11, HBD 3, PSA 148.64, QED 0.09
Compound (SMILES): O=C(CN(C(=O)Cc1ccc(C(=O)NO)cc1)c1ccccc1C(F)(F)F)NC1CCCCC1
InChIKey: QIHUEGAGTWCAOJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 477.48, ALogP 3.85, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CCOc1ccc2c(c1)c1ccc(OC)cc1c[n+]2CCO.[Br-]
InChIKey: AWBADXZPKKQFHG-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.36, ALogP 2.68, HBA 3, HBD 1, PSA 42.57, QED 0.58
Compound (SMILES): CCOC(=O)C(=O)c1cn(CCCCCNc2ccc(/C(=C(/C)c3ccccc3OC)c3ccccc3)cc2)c2ccccc12
InChIKey: YMWYFCPWOWCNPW-FSUXQIQLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 600.76, ALogP 8.66, HBA 6, HBD 1, PSA 69.56, QED 0.05
Compound (SMILES): C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3F)c3c(C)ncnc31)C2
InChIKey: SDKOJIAZVFMCMQ-AERCQKQUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 551.63, ALogP 5.81, HBA 8, HBD 0, PSA 90.96, QED 0.26
Compound (SMILES): COc1cc(Cl)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: JTGSJMZYBJITSC-YXWWQNCASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 561.12, ALogP 5.21, HBA 5, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HHCAZVPZAPOCIM-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 6817 nM (pChEMBL 5.170000076293945)
Descriptors: MW 378.39, ALogP 3.43, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(CSc1nnc(-c2ccc3ncccc3c2)o1)NCc1ccc(F)cc1
InChIKey: LGCQIDMPGKHWRY-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.43, ALogP 3.83, HBA 6, HBD 1, PSA 80.91, QED 0.5
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2OC2(CC2)Cn2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: YOSYDFANFYPONG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 470.51, ALogP 4.63, HBA 7, HBD 1, PSA 86.86, QED 0.47
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CNCc2c(C4CC4)ncn2-3)n1
InChIKey: XKGLKQSEYSFDLK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 472.53, ALogP 3.98, HBA 8, HBD 2, PSA 102.55, QED 0.46
Compound (SMILES): Cl.O=C(CN1CCC(Cc2ccccc2)CC1)NCC1(Nc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: GQBLHGZROHWTLF-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 560.79, ALogP 6.36, HBA 4, HBD 2, PSA 47.61, QED 0.24
Compound (SMILES): O=Cc1ccc(OCC(=O)c2ccc(O)cc2)cc1F
InChIKey: MVVSVJFXUOYMTH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 274.25, ALogP 2.61, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: DJSFYNINGIMKAG-CMRLFRNZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): N#Cc1ccc(OCCn2cnc3c(N)ncnc32)cc1C#N
InChIKey: VCTOVJHRLMDIGQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 305.3, ALogP 1.23, HBA 8, HBD 1, PSA 126.43, QED 0.77
Compound (SMILES): CC(C)Oc1nc2nc([C@@]34CC[C@@](C)(C3)OC4)cn2cc1C(=O)Nc1cccn(C2CC2)c1=O
InChIKey: ZXPFUNMGHAHWSJ-DQEYMECFSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 463.54, ALogP 3.48, HBA 8, HBD 1, PSA 99.75, QED 0.6
Compound (SMILES): NC[C@@H](C(=O)Nc1cccc(-c2n[nH]c(C3CC3)n2)c1)c1ccccc1
InChIKey: RCIDDAAZQMNRNM-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.42, ALogP 3.03, HBA 4, HBD 3, PSA 96.69, QED 0.64
Compound (SMILES): COc1cccc(-c2cccc(Nc3cccc4onc(O)c34)c2)c1
InChIKey: ZGMVXNQMPQZUMQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli BL21(DE) codon plus RP cells assessed as reduction in substrate oxidation using S-tetralol as substrate in presence of NADP+
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 332.36, ALogP 4.95, HBA 5, HBD 2, PSA 67.52, QED 0.55
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc([Se]CCCN5CCOCC5)cn4)c3)n2)c1
InChIKey: MDYJNKKTMUHDBP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 40 mins in presence of ATP by Kinase-Lumi kinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 571.54
Compound (SMILES): O=C([O-])c1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)s2)cc1.[K+]
InChIKey: OQEIWUHZUPFUQU-UHFFFAOYSA-M
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Mus musculus
UniProt: E2JF22
Assay: Agonist activity at mouse PIEZO1 transfected in HEK293-T-REx cells assessed as activation of intracellular Ca2+ level
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.31, ALogP 5.5, HBA 5, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): C#CCN1C(=O)[C@@H](C)N(CC#C)c2nc(Nc3ccc(O)c(Cl)c3)ncc21
InChIKey: HEPAERYXRHZLRW-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 181.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 381.82, ALogP 2.39, HBA 6, HBD 2, PSA 81.59, QED 0.62
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3C[C@@H](F)[C@@H](F)C3)c2)C2(C)CN(C)C2)cc1
InChIKey: JQEMOMIMTPRYRQ-ZDXQCDESSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 415.53, ALogP 3.89, HBA 4, HBD 1, PSA 39.6, QED 0.8
Compound (SMILES): CC(C)(C(=O)O)c1cccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIKey: BYVCPRNKSUKZPA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in PathHunter CHO-K1 HRH1 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 = 24.12 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.1, ALogP 6.73, HBA 3, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): O=c1cc(-c2cc(Br)ccn2)[nH]c2cc(C(F)(F)F)nn12
InChIKey: WCVZFNKVXCVNSW-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.11, ALogP 2.87, HBA 4, HBD 1, PSA 63.05, QED 0.73
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cnnc(N3CCCC3)c2)C2(C)CN(C)C2)cc1
InChIKey: LGTPPKNPDUNRQK-QHCPKHFHSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 380.54, ALogP 3.39, HBA 5, HBD 1, PSA 52.49, QED 0.86
Compound (SMILES): N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cc(-n4ccnn4)ccc2F)CC3)C1
InChIKey: VLGBFCNSBOLUFH-CYBMUJFWSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of PARK7 (unknown origin) using DiFUMAc as substrate preincubated for 1 hrs followed by substrate addition and measured after 1 hrs by fluorescence plate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.5, ALogP 1.8, HBA 9, HBD 1, PSA 120.04, QED 0.58
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4nnn[nH]4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: MXEYFHLZFXXVGA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 2019-nCoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 119.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 518.85, ALogP 1.14, HBA 10, HBD 2, PSA 144.43, QED 0.33
Compound (SMILES): COc1cc(-c2nc(N3CCOC[C@H]3C)c3ccn(S(C)(=O)=O)c3n2)c2cc[nH]c2c1
InChIKey: LLQPSNXUTNHFGL-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 441.51, ALogP 2.62, HBA 8, HBD 1, PSA 102.34, QED 0.52
Compound (SMILES): CCCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: DSKAGVGARROSJS-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 409.51, ALogP 4.97, HBA 4, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): COc1ccccc1-c1cnccc1C(=O)Nc1nnc(N2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
InChIKey: BYCVXMOZAMXPQL-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 716.8, ALogP 5.57, HBA 10, HBD 2, PSA 146.3, QED 0.21
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cnn(C)c2)c2nccc(Cl)c12
InChIKey: FEBJQECDYDXMNH-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 408.86, ALogP 2.41, HBA 10, HBD 3, PSA 149.28, QED 0.47
Compound (SMILES): Cc1c(Nc2cc(Cc3cccc(OC(F)(F)F)c3)ccn2)cccc1C(=O)NCCO
InChIKey: OTRBMJWAMJDRGJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.44, ALogP 4.35, HBA 5, HBD 3, PSA 83.48, QED 0.48
Compound (SMILES): NC(=O)c1ccc2c(ncn2Cc2ccc(B(O)O)cc2)n1
InChIKey: BQDSRIWHMNHVPX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) using TMP-pNP as substrate preincubated for 10 mins followed by substrate addition and measured immediately under pH 8.8 by absorbance based multimode plate reader analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 296.1
Compound (SMILES): CC(C)(C)C(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: WRIMHHWIXXCRLW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 176.3 nM (pChEMBL 6.75)
Descriptors: MW 445.57, ALogP 4.23, HBA 6, HBD 2, PSA 105.72, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)[C@@H]2CS[C@H]3CS[C@H](CS)N32)cc1
InChIKey: PYDZSXARJQXRHX-MJBXVCDLSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incubated for 16 hrs
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 356.54, ALogP 2.06, HBA 6, HBD 2, PSA 41.57, QED 0.79
Compound (SMILES): COc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)NC(=O)N2C(=O)OCc2ccccc2)cc1OC
InChIKey: XJLORIBYRNPRLI-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 516.55, ALogP 5.12, HBA 7, HBD 1, PSA 103.4, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(Cn2cccc2C(=O)c2ccccc2Cl)cc1
InChIKey: CPCMBXQFSGNTLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 4.35, HBA 4, HBD 0, PSA 48.3, QED 0.39
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CCO)cc1
InChIKey: YKRVVGLHDLBOCS-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 282.34, ALogP 2.63, HBA 4, HBD 1, PSA 47.28, QED 0.78
Compound (SMILES): COc1ccccc1/C=C1\CC(=O)N(CCCCCCC(=O)NO)C1=O
InChIKey: FKCQAJYTZWXNQB-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 360.41, ALogP 2.29, HBA 5, HBD 2, PSA 95.94, QED 0.23
Compound (SMILES): N#Cc1ccccc1CN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: BGKOWTMJBZMFDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): Cc1cccc(-n2cc([C@H](C)Nc3nc(N)nc(N)c3C#N)c3c(Cl)ccnc32)c1
InChIKey: FQDIWHLAMMFWPK-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 418.89, ALogP 3.99, HBA 8, HBD 3, PSA 131.46, QED 0.46
Compound (SMILES): CCOc1cnc(CC2CCN(C(C)=O)CC2)cc1C(=O)NC[C@@H](O)[C@@H]1CC2CCCCC2CN1
InChIKey: YCOMEZZFZJDKRL-JNNLDFGZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length PRMT5 (unknown origin) expressed in insect cells coexpressing 6His-tagged MEP50 using histone H4 peptide as substrate incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.66, ALogP 2.54, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): Cc1cc(=O)oc2cc(NCc3cc(Br)cc(Br)c3O)ccc12
InChIKey: OKAXMVMDWLVCKL-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Reversible binding affinity to human serum albumin
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.1, ALogP 4.94, HBA 4, HBD 2, PSA 62.47, QED 0.57
Compound (SMILES): CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)c1cnn(C)c1
InChIKey: GIEUJCLRRJCAJI-FXSWLTOZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 517.63, ALogP 2, HBA 6, HBD 3, PSA 130.55, QED 0.4