lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1NCCc2ccccc21)c1ccccc1OC(F)(F)F
InChIKey: PNLOCUSZOMGMIJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 350.34, ALogP 3.2, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(OC(F)F)c2)cn2ncnc12
InChIKey: IATYQAZTGQFASQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 416.32, ALogP 3.3, HBA 8, HBD 1, PSA 103.53, QED 0.51
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCCN3CCN(Cc4ccc(Br)cc4)CC3)cc2o1
InChIKey: PPBFHRUODSNVDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.34, ALogP 4.77, HBA 5, HBD 0, PSA 45.92, QED 0.45
Compound (SMILES): CN(C/C=C/C1CCCCC1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: HHTUOUOWLBKHEB-HAAWTFQLSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 253.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.43, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CCC(CC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)cc(C)nc12
InChIKey: NKDDFUXDNPNDOJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 365.48, ALogP 4.57, HBA 5, HBD 0, PSA 56.49, QED 0.62
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: LCYAYKSMOVLVRL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 412.61, ALogP 6.18, HBA 5, HBD 1, PSA 61.97, QED 0.38
Compound (SMILES): S=C(SSC(=S)N1CCCOC(COc2ccccc2)C1)N1CCCOC(COc2ccccc2)C1
InChIKey: QAKIIERVLLFPRB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 564.82, ALogP 5.28, HBA 8, HBD 0, PSA 43.4, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: FROZZNBZHYLRAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 500.57, ALogP 2.96, HBA 5, HBD 2, PSA 95.74, QED 0.52
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5cccc(OC(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O
InChIKey: CLNFCAXZCSTYNE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 559.55, ALogP 3.52, HBA 9, HBD 1, PSA 120.04, QED 0.34
Compound (SMILES): CC(C)Oc1cc2c(O[C@@H]3CCCNC3)ccnc2cc1C(N)=O
InChIKey: WFDCRJQKOODGGI-GFCCVEGCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 329.4, ALogP 2.25, HBA 5, HBD 2, PSA 86.47, QED 0.88
Compound (SMILES): O=P(O)(O)C(CS)CCCCc1ccccc1
InChIKey: WYMCBVFBZXZFAG-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.32, ALogP 2.88, HBA 2, HBD 3, PSA 57.53, QED 0.41
Compound (SMILES): c1ccc(-c2cnc(NCc3ccco3)c3cncn23)cc1
InChIKey: DJMQRJIGWKCBCG-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 290.33, ALogP 3.6, HBA 5, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: WSTBSSVTCOSMPS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 431.41, ALogP 3.89, HBA 8, HBD 2, PSA 137.1, QED 0.35
Compound (SMILES): CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(C2C=CN(C)C=C2)N1
InChIKey: OPEZMGCSPANPJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 53690 nM (pChEMBL 4.269999980926514)
Descriptors: MW 332.43, ALogP 1.52, HBA 5, HBD 2, PSA 78.67, QED 0.88
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)N/C(=N/C#N)N1
InChIKey: PJRWJIDNCUDYRW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes after 30 mins
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 288.31, ALogP 1.58, HBA 5, HBD 2, PSA 99.65, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)Cc1cc(O)no1)[C@H]2C(=O)Nc1ccc(C(C)(C)C)c(F)c1
InChIKey: GSZJCGDGBYIJKI-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled lingand from human N-terminal 6x polyHis-tagged RORgammat LBD (261 to 494 residues) expressed in Escherichia coli BL21 after 20 mins by TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 481.52, ALogP 4.13, HBA 6, HBD 2, PSA 104.9, QED 0.57
Compound (SMILES): CCOC(=O)CN1Cc2ccccc2C[C@@H](NC(=O)C(Cc2ccccc2)C(=O)NO)C1=O
InChIKey: DVEBEYPHRHJXBU-GFOWMXPYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in CHO cells co-expressing Galphai2 assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 3018 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.5, ALogP 0.98, HBA 6, HBD 3, PSA 125.04, QED 0.24
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: BTZNOUKMCVFAKM-FKRLEHQTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1209.51
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)ccn2)c1
InChIKey: ZWVXOQTXNTYSIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Allosteric inhibition of recombinant human N-terminal GST-tagged WNK1 catalytic domain (1 to 491 residues) expressed in baculovirus expression system using fluorescein-labeled OSR1 peptide as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 421.93, ALogP 4.37, HBA 4, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)c2c1CCC2
InChIKey: XIRFUFZRNKDKKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 238.29, ALogP 2.76, HBA 3, HBD 1, PSA 48.95, QED 0.83
Compound (SMILES): CCC(C)Oc1ccc(-n2cc(C(=O)O)nn2)cc1C#N
InChIKey: MZMAFJQHPZQZRZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.29, ALogP 2.01, HBA 6, HBD 1, PSA 101.03, QED 0.9
Compound (SMILES): O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1ccccc1OCc1ccccc1
InChIKey: ODSNFEZQSZVCNC-UHFFFAOYSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 437.5, ALogP 5.03, HBA 4, HBD 1, PSA 63.57, QED 0.46
Compound (SMILES): COc1ccc2nc3c(c(NCc4ccc(OC)c(Cl)c4)c2c1)CN(C(C)=O)CC3
InChIKey: UVKHURKPNNKNKJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 425.92, ALogP 4.42, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@H](CC)NC(=O)c2ccc(C(=N)N3CCSC3)cc2F)CC1
InChIKey: XEMTYGFOVBXDLG-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of GP2b/3a in human platelet-rich plasma assessed as reduction in collagen-induced platelet aggregation preincubated for 1 min followed by collagen addition by aggregometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 534.7, ALogP 3.88, HBA 6, HBD 2, PSA 102.8, QED 0.28
Compound (SMILES): CCC1(O)CCC(C)(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)CC1
InChIKey: IORLBYTXGBSKRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.57, ALogP 3.8, HBA 7, HBD 2, PSA 83.92, QED 0.75
Compound (SMILES): CNc1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: LFUBEMFSRYUGLW-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 358.45, ALogP 3.3, HBA 7, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YGXHQYJKJUFSJI-AWEZNQCLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 339.4, ALogP 2.54, HBA 6, HBD 3, PSA 91.55, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3ccccc3C)C=C1C(C)=O)C2
InChIKey: UXXRHYNFNMKJKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 431.53, ALogP 4.88, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C/C(=C\CCP(=O)(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CO
InChIKey: HLWOIPHPTUUBHH-XDHOZWIPSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation treated for 72 hrs measured on day 11 post last treatment by flow cytometry
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 600.58, ALogP 5.43, HBA 12, HBD 1, PSA 160.96, QED 0.08
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc3c(c2)OCO3)cc1
InChIKey: RDRJFNLJSWAUDE-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 394.41, ALogP 1.12, HBA 7, HBD 2, PSA 114.4, QED 0.53
Compound (SMILES): Brc1ccc(Cn2cnc3c(N4CCOCC4)ncnc32)cc1
InChIKey: CSQMMNKDSDJKNW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 374.24, ALogP 2.47, HBA 6, HBD 0, PSA 56.07, QED 0.71
Compound (SMILES): Cl.Cl.N[C@@H](Cc1ccc([N+]([O-])(CCCl)CCCl)cc1)C(=O)O
InChIKey: GIGCDIVNDFQKRA-LTCKWSDVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.2, ALogP 1.92, HBA 3, HBD 2, PSA 86.38, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cccc(C(=O)O)c1)C(=O)O
InChIKey: OESIHALCPHSOGD-QHGLUPRGSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 317.23, ALogP 0.45, HBA 5, HBD 5, PSA 158.15, QED 0.45
Compound (SMILES): CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccccc3)n12
InChIKey: RBMMQQDFXBCTLJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 566.1 nM (pChEMBL 6.25)
Descriptors: MW 334.38, ALogP 2.98, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccccc1CNC1CCc2c(sc3ncn(Cc4cccc5cccnc45)c(=O)c23)C1
InChIKey: IHSYYAPBSVGWJZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): COc1ccccc1Oc1ccc(-c2ccc(OC)c(C(=O)O)c2)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: WKSWUPZISVORPG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 498.54, ALogP 6.81, HBA 5, HBD 3, PSA 106.12, QED 0.25
Compound (SMILES): COc1ccc(C[C@@]2(O)NC(=S)NC2=O)c(OC)c1
InChIKey: HCADMEQVRWTPEA-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 282.32, ALogP -0.06, HBA 5, HBD 3, PSA 79.82, QED 0.67
Compound (SMILES): COc1cc(C(C)(C)CNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: YQXBTLYMIWQFAN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 546.09, ALogP 5.14, HBA 8, HBD 3, PSA 122.31, QED 0.28
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)c1C
InChIKey: RFFYBTVCHWFYSI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 461.57, ALogP 3.4, HBA 8, HBD 4, PSA 114.1, QED 0.42
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NCc1ccco1)CC3
InChIKey: NBAIPIBHYBETBA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 442.54, ALogP 4.29, HBA 7, HBD 1, PSA 72.95, QED 0.44
Compound (SMILES): COC(=O)C1=C(Nc2cccnc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: XAVRFJFXNHSWGK-ZSOIEALJSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.35, ALogP 2.39, HBA 7, HBD 2, PSA 106.2, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1
InChIKey: NHAUZBMUXRGRCV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Radioactivity Based Kinase Assay: The kinase activity is measured using a radioactivity based kinase assay, which measures the incorporation of a radioactively labeled phosphate moiety (for example, 33P labeled phosphate) into a substrate, for example, a peptide substrate. Reduced levels of radioactively labeled phosphate incorporation into the substrate indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a time-resolved-fluorescence resonance energy transfer (TR-FRET) based kinase assay, which measures loss of fluorescence as a result of substrate phosphorylation, for example, a peptide substrate (see for example Invitrogen Z'-Lyte Assay®). Increased levels of fluorescence indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a competitive tracer binding assay (for example, Invitrogen Lanthascreen® Eu binding assay), which measures fluorescence as a result of tracer binding (for example ATP site binding). Reduced fluorescence indicates displacement of tracer binding, which indicates inhibition of kinase activity.
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 516.99, ALogP 6.15, HBA 7, HBD 3, PSA 117.96, QED 0.25
Compound (SMILES): CN(C)c1ccc(/C=N/n2c(S)nnc2-c2ccncc2)cc1
InChIKey: WKNZPZITKFSLMW-WOJGMQOQSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.41, ALogP 2.58, HBA 7, HBD 1, PSA 59.2, QED 0.59
Compound (SMILES): O=C(Cn1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nn1)Nc1ccc(F)cc1
InChIKey: RZOPKIWRVPFOFM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 497.56, ALogP 4.87, HBA 8, HBD 1, PSA 98.48, QED 0.31
Compound (SMILES): COC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: NPTOZJLCWXEGKK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 262.26, ALogP 2.04, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2cccc3ccccc23)CC1
InChIKey: AVJFEJYALJENAB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.52, ALogP 3.08, HBA 6, HBD 2, PSA 95.42, QED 0.67
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: XTNWQOXFVSNCOT-ZLCORKTQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in CHO cells assessed as increase in IBMX-induced cAMP accumulation after 40 mins
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 984.17, ALogP -0.5, HBA 10, HBD 12, PSA 344.79, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)[C@@H](C)O
InChIKey: RUJVHCPIHUEWNU-JYGHTJCZSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1015.32
Compound (SMILES): CNCc1ccc(-c2cc(F)cc(CCc3cc(C)cc(N)n3)c2)cc1
InChIKey: GVVLUDXSKQBLBI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 349.45, ALogP 4.28, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): CC(C)CC1C(=O)N=C(N)N1c1nc(NC(=N)N)nc(Nc2ccc(Nc3nc(NC(=N)N)nc(N4C(N)=NC(=O)C4CC(C)C)n3)cc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DIYRHLXLDYZTPZ-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 686.75, ALogP 0.31, HBA 16, HBD 10, PSA 342.58, QED 0.09
Compound (SMILES): COc1cccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)c1.Cl
InChIKey: RZKVPHYNGOJBII-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.45, ALogP 2, HBA 7, HBD 1, PSA 72.28, QED 0.75
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(F)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: XYUJCLASLNMYPP-LDBRAYGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 453.94, ALogP 2.29, HBA 5, HBD 1, PSA 73.32, QED 0.76
Compound (SMILES): Cn1cc(-c2cc3c(cc2C(=O)N[C@H](CO)c2ccccc2)/C(=C/c2ccc[nH]2)C(=O)N3)cn1
InChIKey: MAPOKEWRRVMYRK-RQPWHTLTSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 1987 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.5, ALogP 3.37, HBA 5, HBD 4, PSA 112.04, QED 0.34
Compound (SMILES): COc1ccc2c(c1)nc(CCc1ccc(O)c(OC)c1)c(=O)n2CC(=O)O
InChIKey: YEHWOOJXULSQEN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 384.39, ALogP 1.99, HBA 7, HBD 2, PSA 110.88, QED 0.64
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccccc3)c(OCc3cccnc3)ccc12
InChIKey: GBTAWWLSZOOHAG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of wild type PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphotidylinositol bisphosphate and ATP measured after 60 mins by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 415.45, ALogP 3.67, HBA 7, HBD 0, PSA 77.69, QED 0.49
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccc(F)cc4)c3c(=O)n12
InChIKey: XMDVIFRHQPMKOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 590.62, ALogP 3.79, HBA 11, HBD 1, PSA 151.54, QED 0.29
Compound (SMILES): Fc1ccccc1-c1nnc2sc(-c3ccccc3)nn12
InChIKey: ZFTSQNHMWMOXNG-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 296.33, ALogP 3.66, HBA 5, HBD 0, PSA 43.08, QED 0.57
Compound (SMILES): CC(C)(NC(=O)c1cc(F)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: QJJZGLLIFQDTQD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE from human EP4 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 412.39, ALogP 4.52, HBA 4, HBD 2, PSA 88.52, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: DQKKRUOGBSPTET-YIMQJUGWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1895.34
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2C(=O)O)nc2ccsc12
InChIKey: BSWNDEYADIPZAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 592.7, ALogP 4.01, HBA 10, HBD 3, PSA 171.53, QED 0.27
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CCOC2)C1
InChIKey: FLTYKXCCCAPRLV-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 496.56, ALogP 4.17, HBA 7, HBD 0, PSA 68.42, QED 0.54
Compound (SMILES): C[C@@H](NCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F)C(F)(F)F
InChIKey: STUTWXRFWQRASH-CLAHSXSESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.39, ALogP 3.67, HBA 4, HBD 2, PSA 50.41, QED 0.8
Compound (SMILES): CCCCCCCCCCCc1c(O)c2ccccc2oc1=O
InChIKey: ODRDVCJIWNKLIO-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 316.44, ALogP 5.57, HBA 3, HBD 1, PSA 50.44, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(O)cc3)CC2)nc2ccsc12
InChIKey: BPJIALFVYJUWEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 20100 nM (pChEMBL 4.697000026702881)
Descriptors: MW 499.64, ALogP 6.19, HBA 8, HBD 3, PSA 103.09, QED 0.28
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN[C@@H](CO)C(C)C
InChIKey: MWIRGLMFWXSACP-SANMLTNESA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to His-tagged PD-L1 (unknown origin) assessed as reduction in PD-L1/PD1-Ig interaction preincubated with PD-L1 for 15 mins followed by addition of PD1-Ig measured after 15 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.59, ALogP 5.36, HBA 5, HBD 2, PSA 59.95, QED 0.41
Compound (SMILES): COc1cc(Cn2cc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)c2)cc(OC)c1OC
InChIKey: DWJQDWNNTKRJCT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to N-terminal domain of HSP90alpha (unknown origin) after 5 hrs by fluorescence polarization assay
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 463.49, ALogP 4.72, HBA 8, HBD 4, PSA 113.54, QED 0.29
Compound (SMILES): COc1ccccc1-n1nc2c(N)nc(-c3ccccc3)cn2c1=O
InChIKey: YISRNQZWXGMCBQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 333.35, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NCC2c3ccccc3CCN2CCCl)cc1
InChIKey: MYZICIOFVNMBGU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 342.87, ALogP 3.56, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cc(C(=O)NC(C)(C)c4ncon4)c(=O)n(C)c3)cc12
InChIKey: DTZUFBVYAQFHSP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Competitive inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 626.57, ALogP 4.9, HBA 9, HBD 2, PSA 145.15, QED 0.23
Compound (SMILES): O=C(c1csc(-c2ccccc2Cl)n1)N1CCOCC1
InChIKey: BLMQCZWYDUHWRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 308.79, ALogP 2.94, HBA 4, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)CC2CCCC2)n1
InChIKey: QUYCPKSKEQMYOV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.39, ALogP 3.41, HBA 6, HBD 0, PSA 71.27, QED 0.82
Compound (SMILES): Cc1ccc(C2=NN(c3ccccc3)C(c3cccc(Cl)c3Cl)C2)cc1
InChIKey: KKZYLKZFNPXBOB-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii venom sPLA2 using DMPC as substrate preincubated for 2 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 21655 nM (pChEMBL 4.659999847412109)
Descriptors: MW 381.31, ALogP 6.66, HBA 2, HBD 0, PSA 15.6, QED 0.5
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1SCC(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: MNJVEIZGXKXCPP-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 CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 521.6, ALogP 4.96, HBA 5, HBD 2, PSA 88.16, QED 0.38
Compound (SMILES): Cc1cc(OCc2ccccc2SC(F)(F)F)ccc1CCC(=O)O
InChIKey: YGUAMWNBQGXDCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 370.39, ALogP 5.2, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2O)s1)c1c(F)ccc(O)c1F
InChIKey: SYXSVGRCUZXSLS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.77, ALogP 4.99, HBA 4, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(c2ccccc2)CC1
InChIKey: XOIZTLBSABIUDC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 409.46, ALogP 2.67, HBA 9, HBD 1, PSA 113.22, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2cc(OC)c(OC)c(OC)c2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: CURZIURYQXJBHG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 539.54, ALogP 5.65, HBA 10, HBD 1, PSA 114.17, QED 0.26
Compound (SMILES): COc1ccc(C[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1OC
InChIKey: KYSHAVOTBZKYGN-VLCRHTCISA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of recombinant human DNA topoisomerase-2alpha assessed as decrease in relaxation of supercoiled pBR322 DNA after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 99100 nM (pChEMBL 4)
Descriptors: MW 490.67
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccccc3)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: WXDANDZEXSJAMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.51, ALogP 4.07, HBA 5, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc21
InChIKey: ISZVIYGCASWHFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat liver mitochondria using p-tyramine as substrate measured for 45 mins in presence of MAOB inhibitor selegiline by continuous fluorescence-based method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.72, ALogP 3.62, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC1(C)OCCN(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C1=O
InChIKey: DMOQMBXMCNQCAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 405.38, ALogP 3.14, HBA 6, HBD 1, PSA 85.75, QED 0.71
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)c2)c2ccccc21
InChIKey: PVOOIRJEFAYJPX-DPMMWBKBSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorecein probe based spectrofluorimetric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 482.34, ALogP 3.96, HBA 4, HBD 3, PSA 109.46, QED 0.53
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(Cl)cc(Cl)c3)ccc2S1
InChIKey: GJTGLTLYZVNCQU-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.34, ALogP 4.2, HBA 6, HBD 3, PSA 73.83, QED 0.38
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1
InChIKey: IRQFZJPZSCQTJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.86, ALogP 2.92, HBA 7, HBD 3, PSA 108.9, QED 0.59
Compound (SMILES): Cc1ccc(-c2c(/C=C(\C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: IEUOMYJAIZIKES-SFQUDFHCSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.51, ALogP 3.62, HBA 8, HBD 2, PSA 127.05, QED 0.35
Compound (SMILES): c1ccc(CNC2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: KMOKEVFNTNVAQP-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 276.38, ALogP 3.82, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccc(F)cc3)nn2)CC1
InChIKey: SHKPGRONVCAXTC-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 469.54, ALogP 2.37, HBA 6, HBD 1, PSA 95.5, QED 0.6
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: LPFXLXPYZOPTBH-MHZLTWQESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 592.72, ALogP 3.44, HBA 6, HBD 2, PSA 125.12, QED 0.25
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC2CCCCC2)c(=O)c2c(OC)cccc21
InChIKey: OFEOJBPEUUXVJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 2.81, HBA 6, HBD 1, PSA 82.33, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DSHUNBRMEHGMBF-CCKFTAQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Wistar rat brain membrane after 1 hr by microbeta scintillation counting method
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 497.56, ALogP -1.38, HBA 6, HBD 8, PSA 212.52, QED 0.13
Compound (SMILES): CON(C)C(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1F
InChIKey: WELJEYZDZUNUJM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 473.55, ALogP 4.55, HBA 6, HBD 0, PSA 81.2, QED 0.57
Compound (SMILES): CS(=O)(=O)CCN1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
InChIKey: MEZRYBXQVBIDRL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.55, ALogP 0.01, HBA 11, HBD 1, PSA 131.84, QED 0.56
Compound (SMILES): CC(C)C(=O)NC1CCN(C(=O)c2cc(C(C)C)[nH]n2)C1
InChIKey: XUOCHQJRNWAHTC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 292.38, ALogP 1.52, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(CNc2cccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4cncn34)c2)cc1
InChIKey: AYWNRGNYMALBNW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (44 to 168 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 557.63, ALogP 4.47, HBA 9, HBD 2, PSA 123.8, QED 0.29