lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4n3)cc2)CC1
InChIKey: DJPQIFRWWIYXCH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 448.53, ALogP 4.17, HBA 6, HBD 1, PSA 89.41, QED 0.45
Compound (SMILES): Cc1c2oc(=O)c(C(=O)O)cc2cc2cc(C(=O)O)c(=O)oc12
InChIKey: ZBLMKIMHBIVYMV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 316.22, ALogP 1.6, HBA 6, HBD 2, PSA 135.02, QED 0.54
Compound (SMILES): CC(=O)N1CC[C@H](NC(=O)c2cc(-n3ncc4cc(Nc5ccccc5Cl)c(F)cc43)cs2)C1
InChIKey: CNOBUOFKVJJORP-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.98, ALogP 4.97, HBA 6, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): O=C(OC1CC1)N1CCCc2nc(C3(c4nc5ccc(Cl)cc5[nH]4)CCC3)ccc21
InChIKey: AITBYHRPTRLZIG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa cells measured after 48 hrs by fluorescence assay
Measurement: IC50 = 0.6928 nM (pChEMBL 9.15999984741211)
Descriptors: MW 422.92, ALogP 5.13, HBA 4, HBD 1, PSA 71.11, QED 0.63
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: SBNOWXXHMKPULR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 504.55, ALogP 3.81, HBA 10, HBD 3, PSA 134.87, QED 0.25
Compound (SMILES): COc1nc(C2=NOC(C)C(c3ccc(Cl)c(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: GWZCSLCHBQGASH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.31, ALogP 4.3, HBA 7, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(C2CC2)c1
InChIKey: NZYYXSVYEPPLFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 540.57, ALogP 5.5, HBA 7, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): Cc1ccc(Cc2cn(C)nc2-c2cc(Cl)nc(N)n2)s1
InChIKey: NXJZMDIENBZCLJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.82, ALogP 3.07, HBA 6, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(N1CCCCC1)c1ccncc12.[Na+]
InChIKey: KCYZNGMKACSMTR-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 306.37, ALogP 4.08, HBA 3, HBD 1, PSA 53.43, QED 0.72
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3ncc(C(=O)N(C)C)n3c2)o1
InChIKey: FOXUEUUXDNQMCT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged MER (unknown origin) transfected in Cos-7cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 498.59, ALogP 4.05, HBA 9, HBD 0, PSA 97.59, QED 0.35
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)c3ccc(S(N)(=O)=O)cc3)cnn12
InChIKey: ALYITJGZKUWHQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 375.37, ALogP 0.64, HBA 7, HBD 3, PSA 156.75, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc1)CC2
InChIKey: GBHVPHOEUNEQKZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 484.55, ALogP 4.66, HBA 6, HBD 1, PSA 81.01, QED 0.41
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2c1CSCC2
InChIKey: KLPKKZFMVVUYLN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 563.75, ALogP 5.03, HBA 9, HBD 1, PSA 108.21, QED 0.42
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(CC4CC4)CC3)nc2C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: JQCQAOKPLACZCY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 610.8, ALogP 4.9, HBA 6, HBD 2, PSA 101.64, QED 0.34
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3cn[nH]c3)cc2)cc1
InChIKey: MYADMJMAENDCBG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 440.55, ALogP 4.04, HBA 6, HBD 3, PSA 101.74, QED 0.4
Compound (SMILES): COC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIKey: AMIPLLIFRYEVFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 166.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 302.31, ALogP -0.54, HBA 7, HBD 2, PSA 124.79, QED 0.55
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccccc3)c(-c3ccccn3)c2[nH]1
InChIKey: IKZXFOQSWLZMMW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 302.34, ALogP 3.06, HBA 4, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): CCOC(=O)c1ccnc(C(=O)NS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: RAOLSNCCCVWSHC-UHFFFAOYSA-N
Target: Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 (SINGLE PROTEIN), Homo sapiens
UniProt: P0C870
Assay: Inhibition of N-terminal His-tagged human JMJD7 (1 to 316 residues) expressed in Escherichia coli BL21 (DE3) luciferase based succinate-gloTM JmjC demethylase/hydroxylase assay
Measurement: IC50 = 26180 nM (pChEMBL 4.579999923706055)
Descriptors: MW 393.38, ALogP 1.43, HBA 8, HBD 1, PSA 145.57, QED 0.42
Compound (SMILES): Cc1c(F)cncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: DFQQSYDMGWRPAN-PWSUYJOCSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human PDGFRalpha assessed as luminescence using poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.37, ALogP 4.1, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc2nc(NCC(=O)NCc3ccc(S(N)(=O)=O)cc3)sc2c1
InChIKey: ZUWDOSAQYWAGNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 853.5 nM (pChEMBL 6.070000171661377)
Descriptors: MW 406.49, ALogP 1.68, HBA 7, HBD 3, PSA 123.41, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(CN2CCCC[C@@H]2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: CUWBODTYPCOOML-GEPVFLLWSA-N
Target: Protein Wiz (SINGLE PROTEIN), Homo sapiens
UniProt: O95785
Assay: Induction of HiBit-tagged WIZ protein degradation expressed in HEK293T cells assessed as reduction in WIZ protein level incubated for 18 hrs by luminescence based assay
Measurement: AC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 503.64, ALogP 4.18, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1ccc(CNCCO)cn1
InChIKey: CUITYAXSUPCGIM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 376.46, ALogP 3.58, HBA 5, HBD 2, PSA 63.61, QED 0.64
Compound (SMILES): CCOc1cc2c(cc1OCCCOC)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: HIGMJBZVPASLKL-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 = 73.18 nM (pChEMBL 7.139999866485596)
Descriptors: MW 391.55, ALogP 3.83, HBA 5, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNS(=O)(=O)c4cn[nH]c4)c3C(C1)C2
InChIKey: XVFMIEFXOOYHGW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in Escherichia coli using panvera peptide as a substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 556.18, ALogP 6.73, HBA 5, HBD 3, PSA 99.77, QED 0.16
Compound (SMILES): NC1CCN(c2c(NC(=O)c3cn4ccccc4n3)cncc2-c2cc(Cl)cc(Cl)c2)CC1
InChIKey: KEIGDQLHVNXHKG-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 481.39, ALogP 4.88, HBA 6, HBD 2, PSA 88.55, QED 0.43
Compound (SMILES): N#CC1=C(C#N)c2ccc(SC3CCCC3)c3cccc(c23)C1=O
InChIKey: OLBBBEZWKRHRNK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.41, ALogP 4.87, HBA 4, HBD 0, PSA 64.65, QED 0.79
Compound (SMILES): CCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: CXYJWPKRZDYHBA-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 393.49, ALogP 3.15, HBA 5, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): N=C1C(=O)NC(=O)c2cc(-c3ccc(OCC(=O)NCCOCCOCCNC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)sc21
InChIKey: ZACKXSVOLYGEMB-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of recombinant human PTP4A3
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 636.77, ALogP 3.3, HBA 9, HBD 4, PSA 155.91, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccn(Cn2cnc([N+](=O)[O-])c2)n1
InChIKey: IYSNPLNFKNYKDY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 391.19, ALogP 2.51, HBA 7, HBD 1, PSA 107.88, QED 0.53
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nnc3c2c2c1CCCC2
InChIKey: RMKVUCGADFNONL-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.33, ALogP 3.79, HBA 4, HBD 2, PSA 83.14, QED 0.54
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@H]21
InChIKey: CYQFCXCEBYINGO-DLBZAZTESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor transfected in CHO cells measured for 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)N(Cc4ccccc4)CC(F)(F)F)C2O3)cc1
InChIKey: LPRWMOJRYCIJTB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 553.57 nM (pChEMBL 6.260000228881836)
Descriptors: MW 686.75, ALogP 6.6, HBA 6, HBD 3, PSA 133.24, QED 0.15
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIKey: XBOVFKMDCNAIIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 345.38, ALogP 3.03, HBA 4, HBD 3, PSA 114.43, QED 0.68
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IYZUHIYWCNBHPU-CPEAVJPRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1001.25
Compound (SMILES): CCNCCC(=O)Nc1c[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: PGCFJROIVKJUBM-ZROIWOOFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 356.4, ALogP 2.89, HBA 3, HBD 4, PSA 86.02, QED 0.47
Compound (SMILES): Clc1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: ZEXGCBYCYMHFPR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 364.84, ALogP 4.49, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): O=C(NC[C@H](O)CO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIKey: MHMOPXOQPJITSW-IBGZPJMESA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 489.47, ALogP 3.61, HBA 5, HBD 3, PSA 85.69, QED 0.44
Compound (SMILES): Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCC2
InChIKey: JCQNATXJTWYQFK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 505.41
Compound (SMILES): CN(Cc1ccc(O)cc1)C(=O)Nc1ccccc1
InChIKey: GUVHPHLTTQGVQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 11650 nM (pChEMBL 4.929999828338623)
Descriptors: MW 256.31, ALogP 3.06, HBA 2, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): C=CC(=O)Nc1cc(S(C)(=O)=O)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: UGWVKPNXNPMUKR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 587.49, ALogP 6.2, HBA 8, HBD 2, PSA 119.51, QED 0.23
Compound (SMILES): c1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: RUQQBOVFRBIOBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 228.3, ALogP 1.49, HBA 3, HBD 2, PSA 43.95, QED 0.82
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1CCN(c2ccc(CNCCO)cc2)C1=O
InChIKey: RRYIQNSNCZYFFO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.55, ALogP 3.96, HBA 5, HBD 2, PSA 74.27, QED 0.52
Compound (SMILES): CCOc1cccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIKey: NLMMDLYWUUMIGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.56, ALogP 4.45, HBA 6, HBD 1, PSA 69.56, QED 0.36
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(CCC(N)=O)CC3)c2[nH]c1=O
InChIKey: MFZXSNYAQBIVDS-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of TAF1 bromodomain 2 (unknown origin) by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.51, ALogP 1.79, HBA 6, HBD 3, PSA 113.34, QED 0.67
Compound (SMILES): O=C(NC[C@@H]1[C@H]2C[C@H](n3cnc4cc(F)c(F)cc43)C[C@@H]12)c1ccc(Cl)cc1
InChIKey: AYCFYWXCYNLGIN-RUPPMWDTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.84, ALogP 4.6, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CC(C)[C@H]1CCC2C(=O)CCC(=O)C=C21
InChIKey: FTYHNTGZCNBWBN-NFJWQWPMSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) by sandwich ELISA method
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 206.28, ALogP 2.53, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccccc3)CCS2(=O)=O)cc1
InChIKey: KLWDASCCKLVLPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 409.53, ALogP 0.98, HBA 5, HBD 1, PSA 100.78, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN(C)C2)cc1
InChIKey: KGNBXGDXRKLBII-DURWQBQJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 531.72, ALogP 2.77, HBA 6, HBD 2, PSA 99.18, QED 0.44
Compound (SMILES): Cc1c(NC(=O)CN2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: GJAACSCQLCJDQU-DHDCSXOGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 368.41, ALogP 2.99, HBA 3, HBD 3, PSA 77.23, QED 0.73
Compound (SMILES): Cn1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)cn1
InChIKey: PHXPNPSLFQFVIU-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.39, ALogP 2.4, HBA 7, HBD 2, PSA 97.72, QED 0.55
Compound (SMILES): Cc1ccc(NCc2ccc(C(F)(F)F)nc2)cc1NC(=O)c1cnc2cccnn12
InChIKey: AZRAFQHDHHOHSF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.4, ALogP 4.32, HBA 6, HBD 2, PSA 84.21, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: AODRELZHCYHJFT-XLIONFOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 428.96, ALogP 4.79, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N1Cc2ccccc2C(C)C1C(=O)O
InChIKey: OLTZEPIQTYQYOY-OWAYNNEQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1641.95
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(F)cc1)C1=C(N2)c2ccccc2C1=O
InChIKey: KFLIOKJTSVBDDC-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 345.37, ALogP 4.13, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): Cc1nnc(-c2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)c3ccccc34)cc2)o1
InChIKey: PARMOTWQBREHKY-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.45, ALogP 4.35, HBA 6, HBD 1, PSA 85.09, QED 0.68
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CC3)CNC(=O)O4)ccc21
InChIKey: PWPUINQCPPKTQG-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.46, ALogP 3.2, HBA 6, HBD 2, PSA 88.07, QED 0.54
Compound (SMILES): Cc1c(O[C@@H](C)COc2ccc(F)c(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: WOGNCLWOGXPXSG-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 418.46, ALogP 5, HBA 5, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc(NCc3ccccc3)c3sccc3n2)cc(OC)c1OC
InChIKey: FBNZDUNVKSATTM-MDZDMXLPSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS induced NO-dependent iNOS activity in mouse RAW 264.7 cells preincubated for 1 hrs followed by LPS stimulation and measured after 24 hrs by Griess reagent based assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 433.53, ALogP 5.5, HBA 7, HBD 1, PSA 65.5, QED 0.4
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCC(C(=O)NO)CC3)c2cc1OC
InChIKey: OZWCKQYBEFXDQE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 439.51, ALogP 4.54, HBA 7, HBD 3, PSA 105.85, QED 0.37
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](/C=C/C=C/C=C/[C@@H]4CC5=CC(=O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@@H](O)CC[C@H]6[C@H]45)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: SVEQGDNDPJGVIX-ZEXIKNFRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as dissociation constant
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 652.96, ALogP 8.89, HBA 4, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2c(C)cc(O)cc2C)cc1
InChIKey: DETNTGFGHWCWQT-CMDGGOBGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 298.41, ALogP 4.63, HBA 3, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: XBNLAJJBQNSKET-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 216.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 397.52, ALogP 3.37, HBA 3, HBD 3, PSA 81.67, QED 0.73
Compound (SMILES): COc1cccc(CCn2c3c(c4c(OCCCCCCCCOc5ccc6c(c5)-c5c(c7c(n5CCc5ccccc5)CC(C)CC7=O)C6=O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: KMOSACJTLKQEJW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 = 388.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 851.06, ALogP 11.92, HBA 8, HBD 0, PSA 88.76, QED 0.08
Compound (SMILES): CCCCc1oc2ccc(S(=O)(=O)N(CCC)CCC)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: VVJGIJWFUALASN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 626.9, ALogP 8.49, HBA 6, HBD 0, PSA 80.06, QED 0.08
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cccnc3)[C@@H]1CO2
InChIKey: SFPBOMSMCNVMGQ-TZIWHRDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 397.48, ALogP 2.43, HBA 6, HBD 1, PSA 72.92, QED 0.72
Compound (SMILES): O=C(Nc1nc2ccc(-c3ccccc3)cc2s1)[C@@H]1C[C@@H]1F
InChIKey: DOOSFWZUITZGFV-OLZOCXBDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 312.37, ALogP 4.26, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3ccoc3)cc2[nH]1
InChIKey: WTTOXJPIYYZQSP-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 323.4, ALogP 3.16, HBA 3, HBD 3, PSA 70.06, QED 0.69
Compound (SMILES): Cc1nc([C@@H](CN)NC(=O)c2cc3ccccc3[nH]2)sc1CO
InChIKey: OVYNSPKXRDSQBW-CYBMUJFWSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 330.41, ALogP 1.85, HBA 5, HBD 4, PSA 104.03, QED 0.57
Compound (SMILES): Fc1ccc2c(-c3ccc4[nH]nnc4c3)c[nH]c2c1
InChIKey: PIDAZAINDJSUST-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 252.25, ALogP 3.25, HBA 2, HBD 2, PSA 57.36, QED 0.55
Compound (SMILES): Cc1c(OC[C@H](C)Oc2ccc(F)c(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: LIPDNLFHIMRYJV-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.46, ALogP 5, HBA 5, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): CCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: MIGCLPHEGAEITL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 409.5, ALogP 2.58, HBA 7, HBD 2, PSA 105.95, QED 0.66
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2C[C@@H]3C[C@@H]3[C@@H]2Cc2ccccc2)[nH]1
InChIKey: FZLLSBHPQYLGLH-WDSOQIARSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 351.45, ALogP 2.28, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccn2)nc2nc(OC)c(-c3nnn[nH]3)cc21
InChIKey: ZVLVRPZRYVSTFH-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of human recombinant ACSS2 assessed as AMP release using Coenzyme A/ATP as co-substrates by AMP Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.46, ALogP 2.32, HBA 9, HBD 2, PSA 127.52, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: CEUSZLVORFRBCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human full length recombinant LCK by radiometric scintillation counting analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 543.47, ALogP 6.06, HBA 5, HBD 2, PSA 85.83, QED 0.24
Compound (SMILES): COc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OCCN(C)C)c(C)c4OC)cc3s2)cc1
InChIKey: RDQFLNHNHUCDMY-FQEVSTJZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 608.79, ALogP 5.78, HBA 9, HBD 2, PSA 102.02, QED 0.18
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOC/C=C/COc3cccc2c3)cc1OC
InChIKey: WAUBVJRWQJBYNY-SGYAFFFDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 771.95, ALogP 8.03, HBA 10, HBD 0, PSA 111.22, QED 0.16
Compound (SMILES): CN1CCN(c2ncc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cn2)CC1
InChIKey: HETZJTKUZBUOBT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 464.88, ALogP 4.18, HBA 8, HBD 2, PSA 82.1, QED 0.58
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1
InChIKey: CWBJELZIHSQSHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 454.53, ALogP 3.6, HBA 5, HBD 3, PSA 103.01, QED 0.41
Compound (SMILES): COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: IYDSEXALBFJDID-WIRVKHDMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488.54, ALogP 2.09, HBA 10, HBD 2, PSA 107.85, QED 0.51
Compound (SMILES): Cc1cc(OC(F)(F)c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@@H](C(=O)O)[C@H](C)O
InChIKey: HUDIJNRQOSJVTM-OHWKKVTOSA-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) by HTRF assay
Measurement: IC50 = 54.69 nM (pChEMBL 7.260000228881836)
Descriptors: MW 644.67, ALogP 6.24, HBA 8, HBD 3, PSA 130.27, QED 0.16
Compound (SMILES): O=C(O)c1cccc(CNc2ccc(C(F)(F)F)cc2Cl)n1
InChIKey: SNVBATNLRWQGRP-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 330.69, ALogP 4.06, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): c1ccc2c(-c3ccc4c(c3)nnn4CC3CC3)c[nH]c2c1
InChIKey: PNVPYPBYZNFQOS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 288.35, ALogP 3.99, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1F
InChIKey: UXYDXGKJWBUZOQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 390.8, ALogP 3.95, HBA 4, HBD 1, PSA 70.69, QED 0.73
Compound (SMILES): Brc1cccc(Nc2nsc3ccccc23)c1
InChIKey: RLEYHVXFUFILQK-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha (unknown origin) expressed in 786-O cells measured after 24 hrs by HRE based luciferase reporter gene assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 305.2, ALogP 4.8, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)cc3)C2=S)cc1Cl
InChIKey: NCXUTHWYFBPSNO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at VP16-AR F877L mutant (unknown origin) transfected in human HepG2 cells cotransfected with ARE-LUC incubated for 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 467.98, ALogP 3.8, HBA 6, HBD 1, PSA 81.49, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)cc1
InChIKey: GPSOVUJWIMLCRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.44, ALogP 4.29, HBA 8, HBD 0, PSA 85.49, QED 0.43
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c(SC(C)(C)c3ccccc3)nc21
InChIKey: ALSQLMSLDSIMMV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 376.49, ALogP 4.15, HBA 6, HBD 0, PSA 52.71, QED 0.4
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(F)c1
InChIKey: NLSVGCWZYHYDOF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.45, ALogP 4.11, HBA 6, HBD 0, PSA 52.71, QED 0.39
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4ccc(O)cc4)CC3)c(O)cc(O)c12
InChIKey: KDGSEUCXCOWAEW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.49, ALogP 3.6, HBA 8, HBD 4, PSA 117.61, QED 0.36
Compound (SMILES): O=C(NC[C@@H](F)CO)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: WJYZKQVRVCLZNH-MRXNPFEDSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 459.44, ALogP 3.84, HBA 4, HBD 2, PSA 65.46, QED 0.42
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(Cl)c1Cl)CC2
InChIKey: LTNOCTARMCCZMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 471.38, ALogP 5.2, HBA 4, HBD 2, PSA 61.8, QED 0.52
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccccc3)c2C)c1
InChIKey: ZWGOBADKIHKJTG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.41, ALogP 2.43, HBA 7, HBD 0, PSA 83.31, QED 0.7
Compound (SMILES): COc1nn(-c2cccnn2)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: MOLIHTQGCBSUGT-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.39, ALogP 2.7, HBA 10, HBD 1, PSA 125.53, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccc5ccccc5n4)n3)cc1)CC2
InChIKey: FNNNBZNOSKERNV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 671.76, ALogP 5.77, HBA 11, HBD 1, PSA 125.75, QED 0.18
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)C(c1ccccc1)C1=C(N2)c2ccccc2C1=O
InChIKey: VHTXHRSNMNSQEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.36, ALogP 2.52, HBA 5, HBD 3, PSA 100.87, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: GBGTXIJEYNBKMD-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 496.38, ALogP 2.41, HBA 7, HBD 2, PSA 123.05, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1F)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: CBGOHGNCSLQEEG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 411.79, ALogP 4.54, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): N#CC1(NC(=O)CN(Cc2ccccc2)C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: URVYGBWHNFNMQH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.49, ALogP 4.17, HBA 3, HBD 1, PSA 73.2, QED 0.64
Compound (SMILES): C[C@](O)(Cn1cnc(C(F)(F)F)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UXKBPMXWVBTRAY-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.27, ALogP 2.58, HBA 6, HBD 2, PSA 103.83, QED 0.76