lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)n1
InChIKey: ABPYUTLLWASPRF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (unknown origin) incubated for 30 mins by Kinase Glo luminescent assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 435.87, ALogP 5.03, HBA 7, HBD 2, PSA 116.16, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2C[C@@H]3C[C@H]2CO3)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIKey: MQBHZDRPUSJFLC-SVBPBHIXSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 592.63, ALogP 5.08, HBA 8, HBD 2, PSA 110.09, QED 0.26
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCNCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1
InChIKey: XIDSRYRZTHPPJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 445.55, ALogP 2.83, HBA 8, HBD 4, PSA 101.99, QED 0.36
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4cn(CCCCCC(=O)NO)nn4)cn1c23
InChIKey: BADKMOAGUQVARR-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 30 mins by SpectraMax M2 microplate reader analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 570.63, ALogP 1.43, HBA 11, HBD 3, PSA 146.85, QED 0.19
Compound (SMILES): O=C(c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1)N1CCOCC1
InChIKey: GXCVMTOJJOMXDM-PDGQHHTCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 478.52, ALogP 4.58, HBA 5, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): O=C(CCCCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO
InChIKey: WQOVLVOTSWKEEB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 443.98, ALogP 4.54, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): CCN1CCN(Cc2csc(-c3ccc4c(c3)c(C(=O)N/N=C(\C)c3ccc(F)cc3)cn4CC)n2)CC1
InChIKey: CCLMJJOBBKWCNJ-UZWMFBFFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 532.69, ALogP 5.22, HBA 7, HBD 1, PSA 65.76, QED 0.25
Compound (SMILES): CN1C(C)(C)CC(Nc2nc3c(-c4ccc(C(=O)N5C[C@@H]6C[C@H]5CO6)cc4)cnn3c(N)c2-c2ccccc2)CC1(C)C
InChIKey: CRQNIBKIWTWDFL-UIOOFZCWSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 579.75, ALogP 5.32, HBA 8, HBD 2, PSA 101.02, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(F)c2)cc1
InChIKey: ORFDFAQTLBPCBD-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 85300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 285.27, ALogP 2.4, HBA 3, HBD 1, PSA 69.39, QED 0.94
Compound (SMILES): CC(=O)c1ccc(N2C(=O)CC(S)C2=O)cc1
InChIKey: CLSKRTVTNIYCQV-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 249.29, ALogP 1.45, HBA 4, HBD 1, PSA 54.45, QED 0.49
Compound (SMILES): CCCCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O
InChIKey: LEVYQVUUHLCZEF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.43, ALogP 4.37, HBA 4, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cc1nc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cn2c1C
InChIKey: JAASPZBJVCTYHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 390.27, ALogP 3.27, HBA 5, HBD 1, PSA 62.53, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: ATDFXALCNPKLOR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 501.56, ALogP 4.16, HBA 5, HBD 4, PSA 129.97, QED 0.19
Compound (SMILES): CCN1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)CC1
InChIKey: SAZIAQSVBIWIDU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 434.54, ALogP 3.62, HBA 6, HBD 1, PSA 75.52, QED 0.68
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIKey: JDVGDYSZLDNTKC-QPWDUIONSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 341.22
Compound (SMILES): CCC1c2cc(Cl)ccc2C(=O)N1c1cccnc1
InChIKey: ASDCLOFDXANSSH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 272.74, ALogP 3.85, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): CCOC(=O)c1cnn2c(=O)n(CC)c3cc(N4CC[C@@H](CN)C4)c(F)cc3c12
InChIKey: PDGGIMSISIISSX-LBPRGKRZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 401.44, ALogP 1.77, HBA 8, HBD 1, PSA 94.86, QED 0.66
Compound (SMILES): CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O
InChIKey: NTYURGNFIXSJGA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 315.38, ALogP 3.59, HBA 4, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)c1ccccc1C(=O)N2C
InChIKey: NGSRRJBACKDZHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.62, ALogP 4.26, HBA 8, HBD 1, PSA 77.07, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: DAYYQMPTARAOTO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 383.41, ALogP 3.42, HBA 4, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)cn1)NO
InChIKey: PTRXHJRDRFJKSY-ZBFHGGJFSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.46, ALogP 2.24, HBA 5, HBD 3, PSA 111.63, QED 0.47
Compound (SMILES): Cc1oc2ncnc(SCC(=O)O)c2c1C
InChIKey: GVSJMIJIAQKDRO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 238.27, ALogP 2.02, HBA 5, HBD 1, PSA 76.22, QED 0.65
Compound (SMILES): C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F
InChIKey: FFPXPXOAFQCNBS-QMMMGPOBSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 356.74, ALogP 3.5, HBA 4, HBD 1, PSA 63.57, QED 0.78
Compound (SMILES): Cc1ccc(CCCNCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl
InChIKey: OUHMTAPIFFQPHF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 356.42, ALogP 2.29, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cn(CC(=O)N(C)C)nn2)c1=O
InChIKey: IIFSZTYPOUVNNZ-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 28.62 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.5, ALogP -1.31, HBA 10, HBD 1, PSA 124.28, QED 0.57
Compound (SMILES): NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WLDUNOVASXQWNJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 518.71, ALogP 3.38, HBA 6, HBD 2, PSA 85.15, QED 0.5
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c2ccccc12
InChIKey: OHZWMZCMCPGBPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 512.01, ALogP 2.44, HBA 8, HBD 1, PSA 96.77, QED 0.44
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccc(OC)cc3)CC2)c(=O)c2ccccc12
InChIKey: IDLPJDKKYIDXBH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 507.59, ALogP 1.8, HBA 9, HBD 1, PSA 106, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-IBGZPJMESA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): c1cncc(C2Nc3ccccc3-n3cccc32)c1
InChIKey: BSOBGTYXYGHUTD-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of sirtuin 6 (unknown origin)
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 247.3, ALogP 3.39, HBA 3, HBD 1, PSA 29.85, QED 0.71
Compound (SMILES): CC(C)C[C@@H](NC1CCCCC1)C(=O)N1C[C@@H](C)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: CUFBLLNTYSYRJB-OWAUWMPXSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 479.67, ALogP 4.01, HBA 5, HBD 3, PSA 100.35, QED 0.53
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc(OC)c2)c1=O
InChIKey: OKIXVDUJJLSKNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.39, ALogP 1.16, HBA 5, HBD 2, PSA 89.43, QED 0.81
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: HGXUEISOXOJSKC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 391.47, ALogP 3.48, HBA 6, HBD 2, PSA 91.74, QED 0.81
Compound (SMILES): COC(=O)c1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIKey: GGKDLVUWXYEOLC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin) using Ac-RYQK(Ac)-AMC as substrate by Fluor de Lys assay
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 279.3, ALogP 1.13, HBA 6, HBD 0, PSA 75.92, QED 0.47
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CN2CCCC2)c1.Cl
InChIKey: GUHOEXUSMYPGHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 278.35, ALogP 1.88, HBA 4, HBD 1, PSA 53.01, QED 0.91
Compound (SMILES): CCOC(=O)c1cc2c3cc(F)c(N4CC[C@@H](CN)C4)cc3n(CC)c(=O)n2n1
InChIKey: BNTHOWJVKSCCJV-LBPRGKRZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.44, ALogP 1.77, HBA 8, HBD 1, PSA 94.86, QED 0.66
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCCOCCOCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn1)C(=O)N2C
InChIKey: SREGPLSSQYMUCF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 859.9, ALogP 3.8, HBA 14, HBD 2, PSA 220.63, QED 0.1
Compound (SMILES): Cc1ccc2nc(-c3cccc(C(=O)NCCc4ccccc4)c3)[nH]c2c1
InChIKey: TXQWHOSPYODITD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.44, ALogP 4.51, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): O=C(Nc1nc2ccc(-c3cccc(CO)c3)cc2s1)c1ccc(F)cc1Cl
InChIKey: UQNGLLVWPXPKDS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 release using PGH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-UV-HPLC analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.87, ALogP 5.5, HBA 4, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): COc1ccc2nc(NC(=O)c3cccnc3)sc2c1
InChIKey: RCFIAUNRSNNZEN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 285.33, ALogP 2.95, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cl.O=C1COc2c(cc(O)cc2C(O)CNCCCc2ccccc2O)N1
InChIKey: DPSGTQDSVTUKSC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.2138 nM (pChEMBL 9.670000076293945)
Descriptors: MW 358.39, ALogP 1.68, HBA 6, HBD 5, PSA 111.05, QED 0.48
Compound (SMILES): CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1
InChIKey: WBYPPWIYOVLUKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.54, ALogP 5.37, HBA 5, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): Nc1cccc(Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIKey: JICMLNGZFOUFDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 338.43, ALogP 3.17, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cc[nH]n1
InChIKey: VEVLJOHPMVNAAI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.36, ALogP 2.61, HBA 6, HBD 2, PSA 84.83, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)cn1
InChIKey: ZJGMOHOOSGHFMJ-RUZDIDTESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.52, ALogP 3.87, HBA 6, HBD 2, PSA 95.63, QED 0.44
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(COc2cc(COc3ccc(C(=O)O)c(O)c3)ccc2C(=O)Nc2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)cc1
InChIKey: CZZGBTOIGDHHCJ-OCOZRVBESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate after 0.5 hrs
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 771.84, ALogP 9.3, HBA 9, HBD 3, PSA 157.69, QED 0.08
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1F
InChIKey: MBOQJJVCBNKCTN-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.49, ALogP 4.29, HBA 5, HBD 1, PSA 46.62, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)=O)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: SPCPVLJMVQIWSR-VPUSJEBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 559.71, ALogP 5.37, HBA 6, HBD 2, PSA 117.28, QED 0.29
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1
InChIKey: RXZDXXAALUJXNK-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 242.37, ALogP 3.77, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccnc(Cl)c1
InChIKey: BMUXYBBFFBYEDU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.7, ALogP 2.09, HBA 6, HBD 0, PSA 77.74, QED 0.5
Compound (SMILES): c1ccc(Oc2cc(Sc3ccncc3)cnc2Nc2nc(C3CC3)cs2)cc1
InChIKey: IYEJBIRMKQSGLJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 418.55, ALogP 6.5, HBA 7, HBD 1, PSA 59.93, QED 0.37
Compound (SMILES): O=C(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)c1ccc[nH]1
InChIKey: DRSNKKWMQCIIRG-IDTAVKCVSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of N-Terminal GST tagged human GSK3A expressed in baculovirus expression system after 1 hr by Z'-LYTE assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.31, ALogP -1.08, HBA 9, HBD 4, PSA 155.35, QED 0.43
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: DWDATRBHPMAHRD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL-IPTSPITTTYFFFKKK peptide and ATP as substrate incubated for 60 mins by fluorescence based caliper assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 510.65, ALogP 3.88, HBA 8, HBD 4, PSA 139.1, QED 0.27
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)nc(F)c2)c2c1[C@H](O)C(F)(F)CC2
InChIKey: PMBOADLKYSYKKH-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of human recombinant His6Gb1-tagged HIF2alpha PAS B domain (240 to 350 residues)/human recombinant His6/FLAG-tagged ARNT PAS B domain (356 to 470 residues) interaction incubated for 15 mins by by AlphaScreen assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 381.37, ALogP 3.11, HBA 5, HBD 1, PSA 67.26, QED 0.64
Compound (SMILES): CN1CCN(C(=O)C2CCN(c3ccc(Cl)c(C(F)(F)F)c3)C2)CC1=O
InChIKey: GSWKVEFNZIDKIB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 389.81, ALogP 2.49, HBA 3, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): O=C(NCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O)c1ccccc1
InChIKey: MIPXUWQCOJQDEV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 371.4, ALogP 2.84, HBA 4, HBD 2, PSA 91.92, QED 0.72
Compound (SMILES): C[C@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: XIMMQQRUYYGBED-INIZCTEOSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 419.5, ALogP 4.71, HBA 6, HBD 1, PSA 64.74, QED 0.51
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)N[C@@H](Cc2ccncc2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIKey: OIPRTBOJXKHIGX-SAIUNTKASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf21 insect cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 756.87, ALogP 2.73, HBA 10, HBD 4, PSA 190.13, QED 0.16
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)n2n1)C1CC1
InChIKey: UVEOCFIRZHIOLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 425.44, ALogP 3.62, HBA 5, HBD 1, PSA 79.6, QED 0.69
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)NCc1cc(C(F)(F)F)nn1-c1ccc(Cl)cc1
InChIKey: XOGFOVPUAKWZLJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 437.81, ALogP 4.13, HBA 5, HBD 1, PSA 65.38, QED 0.65
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc(NC(N)=O)cc1-3
InChIKey: YBSSDSCEOFCFIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 293.37, ALogP 2.93, HBA 2, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(N(C)C)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: FVXXRBNVPBRDCN-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 573.05, ALogP 3.5, HBA 8, HBD 2, PSA 126.29, QED 0.33
Compound (SMILES): COc1c(O)c([C@H]2CCC(=O)N2)c(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: NNFCXXSCWRAKDD-YPMHNXCESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 385.37, ALogP 2.47, HBA 7, HBD 4, PSA 125.32, QED 0.64
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)N1CC(F)C1
InChIKey: TXDNJTJRWUTQHX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.31, ALogP 3.12, HBA 2, HBD 1, PSA 48.99, QED 0.87
Compound (SMILES): COc1ccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: PUMFEJRBPAXUSK-QJMCPCMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 600.76, ALogP 6.82, HBA 6, HBD 1, PSA 64.05, QED 0.21
Compound (SMILES): Cc1ncccc1OC[C@@H]1C[C@H]2C[C@H]2N1.Cl
InChIKey: FRYUUPBYKGHJSJ-PBDVDRNWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): Cl.c1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1
InChIKey: QKSQWKMGUYWHIX-LINSOWKESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 190.25, ALogP 1.07, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc(NC(=O)CCC)ccc1CC3N(C)CC2
InChIKey: RUGBLRYISYKONW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 404.51, ALogP 4.2, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1ccccc1OC
InChIKey: PRYJXZFRKSDGII-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 292.36, ALogP 2.45, HBA 6, HBD 1, PSA 64.35, QED 0.68
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cccc(Cl)c1F
InChIKey: OUTCYDDETDPEQB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 267.69, ALogP 3.58, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(S(C)(=O)=O)C2
InChIKey: WQEVIVDRGVUEPK-ZMLPJBHDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 360.52, ALogP 2.88, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC(F)(F)C2)cc1
InChIKey: GAQVCXTZOSXWPY-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 561.68, ALogP 5.81, HBA 8, HBD 2, PSA 100.36, QED 0.26
Compound (SMILES): Cc1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(C(=O)O)cc2)n1
InChIKey: CVHMKFUZATUMNC-JYJNAYRXSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 485.52, ALogP 1.16, HBA 7, HBD 3, PSA 149.01, QED 0.58
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1
InChIKey: PJXGXISSPGHTAP-PMVMPFDFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 572.09, ALogP 2.59, HBA 7, HBD 3, PSA 133.64, QED 0.4
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(C(C)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: DOEZXCZJNCFNGG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 643.67, ALogP 5.51, HBA 8, HBD 1, PSA 127.4, QED 0.24
Compound (SMILES): O=c1[nH]nc2ccccccc(-c3ccc(F)cc3)nn12
InChIKey: YLXPCKDBQHRIGB-HTCJQLIHSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 282.28, ALogP 2.35, HBA 4, HBD 1, PSA 63.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)c3ccccc3C(=O)O)cc2)cc1
InChIKey: VHTDICNSZXRROK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 381.41, ALogP 2.93, HBA 4, HBD 2, PSA 114.53, QED 0.66
Compound (SMILES): CCCCCC1=CC(=O)C2=C(OC(C)(CCC=C(C)C)C=C2)C1=O
InChIKey: HEBMMRMWLSDVHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged PPARgamma (unknown origin) transiently expressed in HEK293T cells co-transfected with GAL4-tagged luc incubated for 6 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 328.45, ALogP 4.99, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1cc(-c2cc3ccccc3o2)nc2ccccc12
InChIKey: JNULQPRWYHVXHT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of N-terminal his-tagged human SIRT6 expressed in Escherichia coli M15 [pREP4] assessed as increase in peptide demyristoylation incubated for 120 mins using Ac-EALPKK(Myr)-AMC substrate by FDL assay relative to control
Measurement: EC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 454.53, ALogP 7.17, HBA 3, HBD 1, PSA 55.13, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1CC(F)(C(=O)O)C(=O)O1
InChIKey: KTBMQZOURNJBDG-DJVMMTQFSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.57, ALogP 5.68, HBA 5, HBD 1, PSA 89.9, QED 0.13
Compound (SMILES): c1cc2c3c(c1)C1(CCC1)CN3CCNC2
InChIKey: FXNYNESBWXXXTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 214.31, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): CN1c2ccc(C(F)(F)F)cc2C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: CEQWEVQYPPXCIW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Binding affinity to human EBP expressed in HEK293 cell membrane assessed as inhibition constant incubated for 3 hrs in presence of [3H]-labeled radioligand by microplate scintillation counter
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.43, ALogP 3.6, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3cccc(Cl)c3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: XLXFXNJVTHNGPO-VPUSJEBWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 72020 nM (pChEMBL 4.139999866485596)
Descriptors: MW 478.06, ALogP 6.65, HBA 4, HBD 1, PSA 29.43, QED 0.43
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIKey: CDSKRHGFXHZEQL-JOCHJYFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 588.56, ALogP 3.94, HBA 5, HBD 2, PSA 118.71, QED 0.35
Compound (SMILES): CN(C)[C@@H]1CCc2c(cccc2-c2ccc(Cl)cc2)C1
InChIKey: WUQZKEBHKJIVEU-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 285.82, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIKey: XONMMNCKPYGFRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 210.44 nM (pChEMBL 6.679999828338623)
Descriptors: MW 302.31, ALogP 1.45, HBA 6, HBD 1, PSA 111.97, QED 0.78
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3C[C@H]4CC[C@@H]3C4)c12
InChIKey: QDBDQCPCCISOSM-AEJSXWLSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 243.31, ALogP 2.46, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc(F)cn1)NO
InChIKey: YEKKIILUXRITTP-WBVHZDCISA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 432.5, ALogP 2.63, HBA 5, HBD 3, PSA 111.63, QED 0.45
Compound (SMILES): Cl.Clc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)nn1
InChIKey: DFHHAHJESMMYIW-CGJXVAEWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 4736 nM (pChEMBL 5.329999923706055)
Descriptors: MW 225.68, ALogP 1.26, HBA 4, HBD 1, PSA 47.04, QED 0.84
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F
InChIKey: OUQPXVIUNRRSBS-AITUJVMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 incubated for 15 mins using Gly-Pro-7-AMC substrate
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 492.47, ALogP 2.61, HBA 7, HBD 1, PSA 90.45, QED 0.66
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc(F)cc2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIKey: FOQPAZWDSCOMKQ-OKCVXOCRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 534.66, ALogP 3.8, HBA 8, HBD 2, PSA 85.99, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc3nc(/C=C/C(=O)NO)ccc3c2)cc1
InChIKey: CQIVUHOGUBONRQ-YRNVUSSQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 320.35, ALogP 3.43, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O
InChIKey: ICUUOERWYGBKHB-OUKQBFOZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 470.33, ALogP 5.73, HBA 3, HBD 2, PSA 78.61, QED 0.26
Compound (SMILES): CN(C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1N(C)C(=O)c1cc(-c2ccccc2Cl)on1)[C@H]1CCCNC1
InChIKey: RCGGBRKCPALPJS-JTJYXVOQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 586.11, ALogP 2.97, HBA 7, HBD 1, PSA 116.06, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIKey: VCZWYYTXLPJTGN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Mps-1 Kinase Assay: For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Mps-1 in assay buffer [0.1 mM sodium-ortho-vanadate, 10 mM MgCl2, 2 mM DTT, 25 mM Hepes pH 7.7, 0.05% BSA, 0.001% Pluronic F-127] were added and the mixture was incubated for 15 min at 22° C. to allow pre-binding of the test compounds to Mps-1 before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 μl of a solution of 16.7 adenosine-tri-phosphate (ATP, 16.7 μM=>final conc. in the 5 μl assay volume is 10 μM) and peptide substrate (1.67 μM=>final conc. in the 5 μl assay volume is 1 μM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22° C. The concentration of Mps-1 in the assay was adjusted to the activity of the enzyme lot and was chosen appropriate to have the assay in the linear range, typical enzyme concentrations were in the range of about 1 nM (final conc. in the 5 μl assay volume). The reaction was stopped by the addition of 3 μl of a solution of HTRF detection reagents (100 mM Hepes pH 7.4, 0.1% BSA, 40 mM EDTA, 140 nM Streptavidin-XLent [#61GSTXLB, Fa. Cis Biointernational, Marcoule, France], 1.5 nM anti-phospho(Ser/Thr)-Europium-antibody [#AD0180, PerkinElmer LAS, Rodgau-Jügesheim, Germany].The resulting mixture was incubated 1 h at 22° C. to allow the binding of the phosphorylated peptide to the anti-phospho(Ser/Thr)-Europium-antibody. Subsequently the amount of phosphorylated substrate was evaluated by measurement of the resonance energy transfer from the Europium-labelled anti-phospho(Ser/Thr) antibody to the Streptavidin-XLent. Therefore, the fluorescence emissions at 620 nm and 665 nm after excitation at 350 nm was measured in a Viewlux TR-FRET reader (PerkinElmer LAS, Rodgau-Jügesheim, Germany). The “blank-corrected normalized ratio” (a Viewlux specific readout, similar to the traditional ratio of the emissions at 665 nm and at 622 nm, in which blank and Eu-donor crosstalk are subtracted from the 665 nm signal before the ratio is calculated) was taken as the measure for the amount of phosphorylated substrate. The data were normalised (enzyme reaction without inhibitor=0% inhibition, all other assay components but no enzyme=100% inhibition).
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 580.62, ALogP 4.94, HBA 8, HBD 2, PSA 110.09, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MGKNGWVQYMLOON-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1120.29
Compound (SMILES): CCCc1cn(CCCc2ccc(OCC3CCNC3)cc2)c(-c2cc3sccc3n2C)n1
InChIKey: NWTUPYNHPDWNRN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 462.66, ALogP 5.68, HBA 6, HBD 1, PSA 44.01, QED 0.33