lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(Cl)c(OCCCN2CCCC2)c(Cl)c1
InChIKey: QJTBXXHCMCHWJI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 474.43, ALogP 7.18, HBA 4, HBD 0, PSA 42.68, QED 0.23
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: OFXPBTSGOPMAFD-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.59, ALogP 5.44, HBA 6, HBD 2, PSA 82.29, QED 0.36
Compound (SMILES): COc1ccc([C@H](C)NC(=O)C(C)n2nnc3ccccc3c2=O)cc1
InChIKey: CXUQELLPPYXOBQ-UEWDXFNNSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.39, ALogP 2.24, HBA 6, HBD 1, PSA 86.11, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Oc2ncnc3cc(F)ccc23)cc1
InChIKey: DDTPZGOVQRREQN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 374.38, ALogP 5.21, HBA 4, HBD 2, PSA 76.14, QED 0.51
Compound (SMILES): CN1CC(COc2ccn3c(-c4cc(NCc5ccc(-c6cnn(C)c6)cc5)ncn4)cnc3c2)C1
InChIKey: DYMGRNVMAGSZDA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 480.58, ALogP 3.74, HBA 9, HBD 1, PSA 85.4, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc1)CC2
InChIKey: HULCXMVPGLDCBY-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 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 617.73, ALogP 7.21, HBA 7, HBD 2, PSA 88.61, QED 0.17
Compound (SMILES): CNCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: TXAPFURQJOHSIF-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.29, ALogP 3.8, HBA 4, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1ccc(-c2cccc(OCc3ccc(C(=O)NCCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)cc1)O[C@H]1CN2CCC1CC2
InChIKey: PZKXTOJPCGPELH-UDVBZZPGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 821.97, ALogP 6.83, HBA 9, HBD 6, PSA 165.25, QED 0.06
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: RMPVISSINVHDKH-GDLZYMKVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 682.87, ALogP 6.36, HBA 8, HBD 1, PSA 119.81, QED 0.2
Compound (SMILES): COc1ccc(-n2cc(-c3n[nH]c4cc(Cl)c(N[C@@H]5CCNC5)cc34)cn2)cc1
InChIKey: CWACOSOIVJHKIL-CQSZACIVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.89, ALogP 3.85, HBA 6, HBD 3, PSA 79.79, QED 0.47
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](/C=C/C=C/C=C/[C@@H]1CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]13)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WQQGJRXOPNCMAT-WZLZEIGXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as dissociation constant
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 648.93, ALogP 9.31, HBA 4, HBD 0, PSA 68.28, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3c(C(=O)NCC4CCNCC4)c[nH]c3n2)cc1
InChIKey: GTXPCRAZSYAHJE-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.53, ALogP 4.26, HBA 3, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(NC1CCCCC1)c1ccncc12.[Na+]
InChIKey: JOJBDOIMHHXXOS-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 320.39, ALogP 4.83, HBA 3, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Oc2cc(NCCO)ncn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: OFILTDUVSIVKNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 433.39, ALogP 4.34, HBA 6, HBD 4, PSA 108.4, QED 0.44
Compound (SMILES): CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1CC[C@H]2O1
InChIKey: ZEIZSOHGPLLUEV-IACUBPJLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 371.44, ALogP 1.58, HBA 7, HBD 2, PSA 102.16, QED 0.85
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3cccc(Cl)c3)nn2-c2ccccc2)cc1
InChIKey: PHMUPNSOJBUPKT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 114.6 nM (pChEMBL 6.940000057220459)
Descriptors: MW 419.87, ALogP 4.32, HBA 6, HBD 3, PSA 92.07, QED 0.32
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)nn1S(=O)(=O)Oc1ccccc1
InChIKey: WPJNEMRSPBHPTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.81, ALogP 3.68, HBA 5, HBD 0, PSA 61.19, QED 0.72
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)CCC(=O)NCCCOCCOCCOCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIKey: GOEFYTZABOPTQD-PXUBBKKOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 catalytic activity in human MV4-11 cells
Measurement: IC50 = 0.202 nM (pChEMBL 9.699999809265137)
Descriptors: MW 979.56, ALogP 3.37, HBA 17, HBD 6, PSA 271.76, QED 0.06
Compound (SMILES): O=C(C[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc2cc(O)c(O)cc2s1)Nc1ccccc1
InChIKey: JRTQAZCALGDNLQ-KRWDZBQOSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 476.51, ALogP 3.47, HBA 7, HBD 5, PSA 140.65, QED 0.26
Compound (SMILES): COC(=O)c1cccc(COc2ccc(C#N)cc2Cl)c1
InChIKey: PIIINWPOJQTSBO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.73, ALogP 3.58, HBA 4, HBD 0, PSA 59.32, QED 0.81
Compound (SMILES): COc1nn(CC2CC2)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: QNDIVRSVHDQEKL-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.41, ALogP 3.33, HBA 8, HBD 1, PSA 99.75, QED 0.61
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(CCO)c3n2)cc1
InChIKey: AOFHPWKDAJCJHE-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate incubated for 30 mins in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 473.58, ALogP 3.92, HBA 8, HBD 2, PSA 92.51, QED 0.34
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccccc3Br)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: LSGVRQNBRAJMQD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 554.89, ALogP 6.14, HBA 5, HBD 1, PSA 85.6, QED 0.34
Compound (SMILES): CC(C)c1nc2c3ccc(Cl)cc3[nH]c(=O)n2n1
InChIKey: KBSGDHNBIMYPOB-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.7, ALogP 2.35, HBA 4, HBD 1, PSA 63.05, QED 0.73
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)(F)F)c1
InChIKey: JZXLCFDFUQFLNI-GFCCVEGCSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.33, ALogP 3.55, HBA 5, HBD 2, PSA 90.38, QED 0.83
Compound (SMILES): O=C(O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12
InChIKey: ARDMPFDMFBSYKB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) assessed as hydrolysis of [3H]-cGMP into [3H]-GMP incubated for 30 mins by scintillation of proximity assay
Measurement: IC50 = 124.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 321.1
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OUCYBLQSKFXVIP-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cell membrane incubated for 180 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 426.48, ALogP 0.63, HBA 9, HBD 4, PSA 134.42, QED 0.39
Compound (SMILES): COc1ccc(OC)c(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)c1
InChIKey: FJJKFRVTNQCKPY-ZWKOTPCHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 350.42, ALogP 2.93, HBA 6, HBD 1, PSA 61.2, QED 0.71
Compound (SMILES): CCOc1cc2c(cc1OCCCF)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: MPSWAEJMAPGEBD-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 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 379.52, ALogP 4.15, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cn3)cc2)n1
InChIKey: SGMMCFXAIWSCKS-GFCCVEGCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.79, ALogP 1.98, HBA 8, HBD 2, PSA 129.04, QED 0.64
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(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: QEDPLVNWJHQACU-DMWVGKOKSA-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 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 917.13, ALogP -0.88, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): Clc1ccc2nccc(NCCc3ccccc3)c2c1
InChIKey: JYHCJKVPQDMYAX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 282.77, ALogP 4.54, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): O=C(O)c1nc(COc2ccc(C(F)(F)F)c(Cl)c2)ccc1F
InChIKey: BYQOIHKKNOVWCT-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 349.67, ALogP 4.17, HBA 3, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SHUMXNKSMKHJGJ-ZATIRFRLSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: CD4 mimetic activity at gp120 in HIV-1 KP-5mvcR infected in human TZM-bl cells assessed as inhibition of viral entry by measuring reduction in RLU by single round assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1190.87
Compound (SMILES): FC(F)(F)Cn1nnc2ccc(-c3c[nH]c4ccccc34)cc21
InChIKey: SSECOCRNMXVUGQ-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 316.29, ALogP 4.14, HBA 3, HBD 1, PSA 46.5, QED 0.6
Compound (SMILES): Cc1nc2c(Br)cc(Br)cc2c(=O)n1N
InChIKey: UHTFEUZQHUMEIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR (unknown origin) by Cell free assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 332.98, ALogP 1.94, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): COc1ccc(-c2cnc3[nH]nc(-c4cccc(NC(C)=O)c4)c3c2)cc1OC
InChIKey: JOCUCEXJBMSIMH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 388.43, ALogP 4.27, HBA 5, HBD 2, PSA 89.13, QED 0.53
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCN(C)CC4)cc3)cn2c1NC(=O)NCc1ccc(F)cc1
InChIKey: LJRDOMOOLOSZFJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 514.65, ALogP 5.08, HBA 5, HBD 2, PSA 64.91, QED 0.36
Compound (SMILES): Nc1ccc2[nH]nc(Br)c2c1
InChIKey: AOKHRTSXJINPPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 > 770000 nM (pChEMBL 3.114000082015991)
Descriptors: MW 212.05, ALogP 1.91, HBA 2, HBD 2, PSA 54.7, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1
InChIKey: HVPFIXRTLJMNOS-NRFANRHFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 460.49, ALogP 2.17, HBA 6, HBD 2, PSA 117.7, QED 0.52
Compound (SMILES): Clc1ccc(CNc2ccc3sncc3c2)s1
InChIKey: QSTJCAAKCUEQFH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 280.81, ALogP 4.62, HBA 4, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Clc1cccc(-c2cnc[nH]2)c1
InChIKey: YAJYVAFOVNSPBQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 178.62, ALogP 2.73, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): CCC[C@@H]1CN([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C(=N)N1CC12CC3CC(CC(C3)C1)C2
InChIKey: CRBHITDMDNQMDY-GVBQWOKBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 601.93, ALogP 6.21, HBA 3, HBD 3, PSA 72.69, QED 0.27
Compound (SMILES): Cc1cc(-c2nc3c(Cl)cc(OCCNS(=O)(=O)c4ccc(Cl)cc4)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: PXVXDHPBYRWWNU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 575.5, ALogP 5.18, HBA 8, HBD 1, PSA 103.18, QED 0.27
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(-c5cnn(C)c5)cc4c3N(C)C2=O)c1F
InChIKey: BEIAIBOGYLFZCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 90 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 454.44, ALogP 3.84, HBA 6, HBD 1, PSA 88.51, QED 0.51
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4n[nH]c5ccccc45)c3)cc2C(F)(F)F)CC1
InChIKey: BEPWKNJNJRDXPK-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 = 1576 nM (pChEMBL 5.800000190734863)
Descriptors: MW 564.61, ALogP 5.53, HBA 5, HBD 3, PSA 93.36, QED 0.27
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(O)c(O)c1)S(=O)(=O)c1ccc(N)cc1
InChIKey: RHAFUMWCUXEZLV-LBNVMWSVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 555.7, ALogP 3.05, HBA 7, HBD 5, PSA 153.19, QED 0.16
Compound (SMILES): Nc1cc(Cc2ccn(Cc3ccc4cnccc4c3)n2)c2nn[nH]c2n1
InChIKey: CZGWITFLYJDMJH-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.39, ALogP 2.32, HBA 7, HBD 2, PSA 111.19, QED 0.51
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: ZCCOYAFKWXCDAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 421.54, ALogP 3.67, HBA 5, HBD 0, PSA 53.09, QED 0.46
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCc2ccc(OC)cc2)[C@H]1NC(C)=O
InChIKey: VNGFAIPNRHNWKQ-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 462.55, ALogP 1.86, HBA 6, HBD 5, PSA 138.02, QED 0.32
Compound (SMILES): Cc1ccc([C@H](C)OC(=O)Cn2nnc3ccccc3c2=O)cc1
InChIKey: DXHRMQFOSJBNFN-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 323.35, ALogP 2.4, HBA 6, HBD 0, PSA 74.08, QED 0.69
Compound (SMILES): O=C(c1ccc(Sc2ccc(F)c(F)c2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: OYSORXAVNXXOKO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 453.51, ALogP 5.56, HBA 4, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)(CC)CC2
InChIKey: OXTSYWDBUVRXFF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 526.65, ALogP 3.2, HBA 10, HBD 2, PSA 104.34, QED 0.35
Compound (SMILES): Cc1c(COc2ccc(CNC(CO)(CO)CO)c(OCc3nc(-c4ccc(F)cc4)cs3)c2)cccc1-c1cccc(OCCCN2CCC(CO)CC2)c1
InChIKey: WMHLYBOFMOSGKW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by TR-FRET assay relative to control
Measurement: IC50 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 785.98, ALogP 6.36, HBA 11, HBD 5, PSA 136.77, QED 0.06
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CC(CF)CF)C3)cc2F)N1CC(F)(F)CO
InChIKey: OPWXYDBEXHCDKA-CHAGWJKLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 554.58, ALogP 5.06, HBA 4, HBD 3, PSA 54.53, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: YZLHZVXLQMTQKB-SFHVURJKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 467.53, ALogP 0.56, HBA 6, HBD 3, PSA 137.57, QED 0.51
Compound (SMILES): CC1CN(C(=O)CCC2(C)NC(=O)NC2=O)CCN1c1ccccc1
InChIKey: BIKHSLFTWKBHHX-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS, 5% glycerol) containing hADAMTS-5 (0.5 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 60 min at Room Temperature (Excitation 485 nm, emission 530).
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 344.42, ALogP 1.1, HBA 4, HBD 2, PSA 81.75, QED 0.8
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc4ccccc4c3)cccc21
InChIKey: CXMWYXFWDVGAAS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.5, ALogP 5.34, HBA 2, HBD 1, PSA 12.03, QED 0.5
Compound (SMILES): Clc1cnc(CNc2cccc3cnsc23)s1
InChIKey: LNBYWRBOEGWQIL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 281.79, ALogP 4.02, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C#N)ccn3)cc2)c(C(N)=O)n1N
InChIKey: TWNLBBVCFXAXIV-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 496.53, ALogP 1.96, HBA 8, HBD 3, PSA 173.02, QED 0.36
Compound (SMILES): N#Cc1cc(-c2nccc(O)n2)ccc1OCC1CCCCC1
InChIKey: CFSSELLAMCCRHG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 309.37, ALogP 3.68, HBA 5, HBD 1, PSA 79.03, QED 0.93
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4ccc(O)cc4)n3)CC2)c(=O)[nH]c1=O
InChIKey: VAHUNDWYBUZVIC-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.46, ALogP 2.58, HBA 7, HBD 2, PSA 100.45, QED 0.67
Compound (SMILES): C#CCNC1CCc2c(SCCc3cccc(Cl)c3)cccc21
InChIKey: MKQJLOBZVVYTAB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 341.91, ALogP 4.88, HBA 2, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: RVXYENOTNIRYNF-ICGSVKGVSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 465.5, ALogP 0.72, HBA 10, HBD 5, PSA 167.39, QED 0.28
Compound (SMILES): COCCNCc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIKey: VHOVVHGVRZWVJF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.51, ALogP 3.75, HBA 5, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): COCCNc1ncnc2cc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)ccc12
InChIKey: NLXGWLYKUXHWNP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 468.57, ALogP 4.9, HBA 9, HBD 2, PSA 102.67, QED 0.31
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccccc4)c3=O)cc2)c2c(N)ncnc21
InChIKey: SXBRUEVGWHKYKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.62, ALogP 4.73, HBA 8, HBD 2, PSA 117.06, QED 0.33
Compound (SMILES): COc1cc2nc(-c3ccc(C)s3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: FTVLRUPQBBBASB-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 534.64, ALogP 4.53, HBA 10, HBD 3, PSA 121.73, QED 0.22
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: IVUADQWYZPDLJX-YKRCZETASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 2167.45
Compound (SMILES): COCCNC(=O)c1cccc(-c2n[nH]c3ccc(-c4nncn4C(C)C)cc23)c1
InChIKey: LPIPFBRHOLOACR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 404.47, ALogP 3.45, HBA 6, HBD 2, PSA 97.72, QED 0.46
Compound (SMILES): Nc1nc(Cl)c2c(n1)N(Cc1ccc(Br)cc1F)C(=O)C2
InChIKey: MVBWLLFRJDEVHP-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 371.6, ALogP 2.7, HBA 4, HBD 1, PSA 72.11, QED 0.82
Compound (SMILES): C[C@@H](O)[C@H](NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCC1CC1)C(=O)O
InChIKey: FJADAHLJUXELSD-CRYYWNKWSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PDL1 (unknown origin)
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 574.9, ALogP 6.06, HBA 5, HBD 3, PSA 88.02, QED 0.24
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3cc-2sc13
InChIKey: DPUAZEZKRZGPNA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 533.6, ALogP 3.17, HBA 10, HBD 2, PSA 140.99, QED 0.33
Compound (SMILES): NCc1ccc(-c2nc(N3CCC[C@@H](N)C3)c3nccn3c2-c2ccc(CN)cc2)cc1
InChIKey: KAGFUKQSXTWWOY-OAQYLSRUSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 427.56, ALogP 2.91, HBA 7, HBD 3, PSA 111.49, QED 0.45
Compound (SMILES): CC#CC(=O)N1CC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(OC)cc5)cc4)[nH]c23)C1
InChIKey: KXVYZTZYXUWNGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.5, ALogP 3.18, HBA 6, HBD 2, PSA 114.95, QED 0.42
Compound (SMILES): CC(C)CN(CC(C)C)C(=S)SSC(=S)N(CC(C)C)CC(C)C
InChIKey: QOTYLQBPNZRMNL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.77, ALogP 6.17, HBA 4, HBD 0, PSA 6.48, QED 0.35
Compound (SMILES): S=c1[nH]c2cccc(Cl)c2s1
InChIKey: VPDPFMGWDPYVEK-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 201.7, ALogP 3.61, HBA 2, HBD 1, PSA 15.79, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccc4c(c3)OCCO4)cccc21
InChIKey: MTBVVAYIBBFTRT-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 464.54, ALogP 3.82, HBA 7, HBD 1, PSA 78.79, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccc(-c2n[nH]c3cc(F)ccc23)cc1)C1CCCCC1
InChIKey: WDFYNEYLQSJPFO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 373.45, ALogP 4.44, HBA 3, HBD 2, PSA 74.85, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1N
InChIKey: JKDLCYSLZMUDPS-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.92, ALogP 3.64, HBA 7, HBD 1, PSA 100.1, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cccc(-c3ccccn3)c2)c2cc3c(cc2O)OCO3)C1
InChIKey: OMLSVHKHGYKKOJ-TUHVGIAZSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 489.57, ALogP 4.87, HBA 7, HBD 2, PSA 93.15, QED 0.53
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCN(CC)C2)c1O
InChIKey: RKXSQHTWNMDLJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 340.85, ALogP 2.69, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): CNC(=O)CN(Cc1ccc(-n2cncn2)cc1)C(=O)CSc1ccccc1Cl
InChIKey: NVGPCILMXWWONB-UHFFFAOYSA-N
Target: Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase (SINGLE PROTEIN), Escherichia coli
UniProt: P0A722
Assay: Inhibition of recombinant Escherichia coli LpxA using UDP-GlcNAc as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.93, ALogP 2.79, HBA 6, HBD 1, PSA 80.12, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cc(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: CDMORUAVBGCMEW-BLSNBFPRSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP and [14C] IPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 409.32, ALogP 1.51, HBA 6, HBD 5, PSA 166, QED 0.3
Compound (SMILES): CC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IYKLWTZEHOXAFA-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 phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 331.39, ALogP 2.61, HBA 4, HBD 1, PSA 80.31, QED 0.85
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C5CCCCO5)c4)c(=O)n3c2)c1
InChIKey: JHCCDUJKRLNZID-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 532.65, ALogP 4.41, HBA 10, HBD 1, PSA 95.15, QED 0.32
Compound (SMILES): CN(C)c1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: YUDOJWULIRBXOO-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 449.58, ALogP 4.11, HBA 6, HBD 1, PSA 63.57, QED 0.39
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc(Cc2ccccc2)n1
InChIKey: GFNFFYQQVRGJMR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.37, ALogP 1.92, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4cccc(F)c4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: HZBPDEAJTXOHLM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 494.33, ALogP 5.91, HBA 5, HBD 3, PSA 104.31, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1cn(C)c3ccccc13)N(C=O)CC2
InChIKey: ZYZBHVKGGJHKIM-FQEVSTJZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.45, ALogP 3.49, HBA 4, HBD 0, PSA 43.7, QED 0.65
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: PQRRIGABHUYXRQ-SNYZSRNZSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 570.74, ALogP 4.07, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(CC(C)(C)C)cc43)cc2)cc1
InChIKey: GRLVHGAELRPNIV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 532.75, ALogP 6.25, HBA 4, HBD 1, PSA 66.48, QED 0.35
Compound (SMILES): CC(=O)c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: DOIXNRQIKFTHLC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.73, ALogP 3.82, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): N=C(N)NCCC[C@@H](NC1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1)C(=O)O.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: REHFVGNJFOIKJD-OLOLHFQQSA-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 = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 646.84, ALogP 3.57, HBA 7, HBD 6, PSA 167.12, QED 0.1
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1ccc(-c2cccc(OCc3ccc(C(=O)N(CCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)Cc4ccccc4)cc3)c2)cc1)O[C@H]1CN2CCC1CC2
InChIKey: DCDOHBQTWBNVBY-HZAHEIRFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 912.1, ALogP 8.75, HBA 9, HBD 5, PSA 156.46, QED 0.05
Compound (SMILES): Cc1cccc(Cc2c3cccn3c3ccc(C(F)(F)F)cc3[n+]2C)c1.[I-]
InChIKey: LWTDURJLJGVGMM-UHFFFAOYSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.38, ALogP 4.84, HBA 1, HBD 0, PSA 8.29, QED 0.46
Compound (SMILES): CC(C)(CCc1ccc(Cl)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: CXVDISMFRJAUDI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 400.91, ALogP 3.92, HBA 4, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(Cl)c(F)c3)N2)ccc1-n1cnc(C)c1
InChIKey: RBJCSAINADSKFW-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 401.83, ALogP 3.4, HBA 7, HBD 1, PSA 73.56, QED 0.72