lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6nccnc6c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: RBXUJPNGIXZYFN-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.55, ALogP 2.77, HBA 6, HBD 1, PSA 95.5, QED 0.59
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(CC(C(=O)O)C4)C3)cc2F)N1CC(C)(C)F
InChIKey: ZEUZRHUOQOIYHE-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 511.59, ALogP 5.83, HBA 3, HBD 2, PSA 59.57, QED 0.45
Compound (SMILES): Cc1cc(SCn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: LWWODALQUYGABM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 181.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 481.5, ALogP 4.66, HBA 7, HBD 1, PSA 86.35, QED 0.49
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NNVBZEMSNYXWLK-IFLAPUEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1493.74
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(OCC(N)=O)c4)nc32)c1
InChIKey: YKPCBCRAIPSEPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.6, ALogP 3.96, HBA 9, HBD 3, PSA 154.12, QED 0.27
Compound (SMILES): O=C(CSc1ncc(C(=O)O)c(=O)[nH]1)c1ccccc1
InChIKey: NAHGGWKCMVAKPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of human N-terminal His6-tagged KDM2A (M1 to P517 residues) expressed in insect cells using H3K36(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Alphascreen assay
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 290.3, ALogP 1.44, HBA 5, HBD 2, PSA 100.12, QED 0.49
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: YJPQZEPFUQDCST-WJKQRCEYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 530.56, ALogP 2.85, HBA 11, HBD 2, PSA 129.37, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)NCCc2ccccc2)c1
InChIKey: KLBRUTADIYBICH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 319.39, ALogP 1.7, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): CC(CCc1c[nH]cn1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: HPZPTRUJGVIMLL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha measured after 2 hrs by fluorescence polarization plate reader
Measurement: IC50 = 1737 nM (pChEMBL 5.760000228881836)
Descriptors: MW 320.39, ALogP 4.28, HBA 3, HBD 3, PSA 69.14, QED 0.66
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)N(C)Cc3ccccc3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: GBQYTZTZHCIGIZ-HHHXNRCGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 577.73, ALogP 5.33, HBA 5, HBD 1, PSA 82.85, QED 0.29
Compound (SMILES): CC(C)c1nccc2c1CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O
InChIKey: GDIZERJKZSIYIG-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 375.48, ALogP 3.84, HBA 5, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)C[C@@H](C)C(=O)C1)C(N)=O
InChIKey: KQDJLXINTHKQGT-SVPADUAOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 602.73, ALogP 1.36, HBA 10, HBD 2, PSA 183.65, QED 0.49
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@@]4(CCCCNC4=O)C2)CN3)c1F
InChIKey: BQNOSQCCTRPINT-DQEYMECFSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 30 mins with compound followed by Biotin-SLP-76 substrate in presence of ATP incubated for 60 mins measured after 1 hr by TR-FRET based HTRF enzymatic assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 485.99, ALogP 3.96, HBA 5, HBD 3, PSA 100.35, QED 0.56
Compound (SMILES): O=C(NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2c(ccn2CC2CC2)c1
InChIKey: GMRYQLOEVCPEIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 490.55, ALogP 5.08, HBA 4, HBD 1, PSA 68.17, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(Br)c2)cc1
InChIKey: IRSGMLGLYISWBW-OWOJBTEDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 319.16, ALogP 3.13, HBA 3, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): CCn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(NC)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: ABWICUCWWQGPMT-XQZLXVFMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 518.55, ALogP 3.16, HBA 11, HBD 3, PSA 138.16, QED 0.3
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(-c4ccccc4)c3n2)cn1)NO
InChIKey: VBNFLAWTBQKDRK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 419.49, ALogP 3.82, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): CN(C)c1cnc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: WUPRAHSNJBLKQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA peptide substrate incubated for 2 hrs by by electrophoretic mobility change analysis
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 473.52, ALogP 2.48, HBA 9, HBD 2, PSA 112.06, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)Sc1cc(C)ccc1C2NC(=O)c1cc(-c2ccccn2)c(C(F)(F)F)[nH]c1=O
InChIKey: ZEPKBEBNBCHWPO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 507.54, ALogP 6.06, HBA 4, HBD 2, PSA 74.85, QED 0.35
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3cccc(CN)c3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: AGGLFGKCPOHXCX-RUZDIDTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 535.69, ALogP 5.19, HBA 5, HBD 2, PSA 88.56, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc(C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIKey: NOASFNUCHAXHFR-ZDUSSCGKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 38640 nM (pChEMBL 4.409999847412109)
Descriptors: MW 504.9, ALogP 5.14, HBA 4, HBD 3, PSA 100.19, QED 0.43
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCN(S(=O)(=O)C4CCCC4)CC2)O3)cc1
InChIKey: GQZPDAKMHIKJRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 602.82, ALogP 5.42, HBA 6, HBD 0, PSA 101.06, QED 0.38
Compound (SMILES): COc1cc(N(C(=O)NCc2ccc3[nH]cnc3c2)C2CCN(C)CC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: RAVPTEGGRHPKOR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of isoQC (unknown origin)
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 557.7, ALogP 4.76, HBA 7, HBD 3, PSA 121.63, QED 0.23
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: WOELGNYRXZQOPS-NOZRDPDXSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of alpha 2C adrenergic receptor (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 419.62, ALogP 3.65, HBA 5, HBD 2, PSA 53.08, QED 0.72
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccc[nH]2)[nH]c2ccccc12
InChIKey: DNLWBMVPOHZUCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 4.57, HBA 2, HBD 2, PSA 74.72, QED 0.42
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: IWSNQHXPYYMOLJ-MLCQCVOFSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 671.83, ALogP 0.44, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): C/C(N)=N\C(=N\S(=O)(=O)N1CCCCC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YYCNIKZOPYKSRX-NRFANRHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 487.03, ALogP 3.61, HBA 3, HBD 1, PSA 103.72, QED 0.53
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(Br)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: HBUQVVXVMAKZEI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by alphascreen assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 503.45, ALogP 6.05, HBA 6, HBD 2, PSA 67.66, QED 0.35
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3ccc(S(N)(=O)=O)cc3)c(C#N)c(-c3cc(OC)ccc3OC)n2)cc1
InChIKey: GPTHCCQRTNWVKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 591.67, ALogP 4.41, HBA 11, HBD 2, PSA 166.52, QED 0.14
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(CF)CF)c2)n1)OCC
InChIKey: SEJMSXUVFZPJEL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 601.57, ALogP 5.24, HBA 10, HBD 1, PSA 135.05, QED 0.23
Compound (SMILES): Cc1cc(Br)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: BYCAMNPIFUUMNF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 451.35, ALogP 5.59, HBA 5, HBD 1, PSA 67.77, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCNC[C@@H]2CCO)cc1
InChIKey: RLNHJHPJFKUJRV-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 427.1 nM (pChEMBL 6.369999885559082)
Descriptors: MW 313.38, ALogP -0.87, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CCCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIKey: OHLXFWYKIVZLDA-SANMLTNESA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 529.69, ALogP 4.99, HBA 4, HBD 4, PSA 115.98, QED 0.26
Compound (SMILES): CN(C)CCCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: HEGSHTFUWUOCNO-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 2.68, HBA 5, HBD 1, PSA 66.71, QED 0.33
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCNC(=O)Oc3ccc4c(c3)CN3CCc5ccccc5C3N4C)c2c1
InChIKey: XCNXTQCSKATNGX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 581.72, ALogP 5.3, HBA 6, HBD 3, PSA 98.93, QED 0.22
Compound (SMILES): O[C@@H]1[C@@H](CCc2ccc3[nH]ncc3c2)C[C@@H](n2ccc3c(NCCc4ccccc4)ncnc32)[C@@H]1O
InChIKey: NZGAOESAKLLFFR-CCOBIDFTSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.59, ALogP 3.88, HBA 7, HBD 4, PSA 111.88, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(Oc5cccnc5)ccc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChIKey: CENXIKQNOHHKPJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of wild type human P-gp in human MES-SA/Dx5 cells incubated for 3 days by MTT assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 721.77, ALogP 6.49, HBA 12, HBD 1, PSA 146.73, QED 0.16
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(C)c(F)cc1OC
InChIKey: YZHYQDLQJLLFHF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.61, ALogP 2.06, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)Cc2cccc(-c3ccc(Cl)cc3)c2)=C(C)C1=O
InChIKey: FJBPSCVGHZASPG-LJVHFRCJSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Selectivity interaction (Western blot assay (PRMT5 dependent SmB symmetric arginine dimethylation)) EUB0000236b PRMT5
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 827.45, ALogP 7.91, HBA 12, HBD 1, PSA 151.76, QED 0.1
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(C(C)Sc2nncn2C)c1
InChIKey: NEHFETVOIIIXHI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 3.93, HBA 6, HBD 1, PSA 69.04, QED 0.67
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccc(OCCCN3CCCC3)cc1C2=O
InChIKey: SWTVGVLYEISYND-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 400.48, ALogP 3.8, HBA 6, HBD 1, PSA 81.34, QED 0.5
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1NC(=O)CN1CCN(C)CC1
InChIKey: YLKFFTVAKILRBN-STZFKDTASA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 574.69, ALogP 4.24, HBA 7, HBD 5, PSA 147.63, QED 0.28
Compound (SMILES): Cc1c(S(=O)(=O)N[C@H]2C[C@H](C)N(CCCc3noc4cc(F)ccc34)C2)sc2ccc(Cl)cc12
InChIKey: LAJYORAVGPKORL-KSSFIOAISA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor transfected in CHO-K1 cells measured after 120 mins by scintillation counting method
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 522.07, ALogP 5.52, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](O)C3)s2)c1
InChIKey: IGVYCVBUHQMNRZ-RZTXVSJASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.7, ALogP 4.6, HBA 6, HBD 5, PSA 85.42, QED 0.29
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cnn3cccnc23)cc(C(=O)OC)c1
InChIKey: VYCMSOZMAHLHBL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Displacement of fluorescein-labelled probe from wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.32, ALogP 1.55, HBA 8, HBD 1, PSA 111.89, QED 0.71
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(C2CC2)c(NCCCNC(=O)C2CCC2)n1
InChIKey: MHPBLCYPFBBOND-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.5, ALogP 3.88, HBA 7, HBD 3, PSA 96.76, QED 0.47
Compound (SMILES): O=C(O)Cn1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: XANWYMVQFRIZRC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 438.87, ALogP 3.32, HBA 7, HBD 1, PSA 99.24, QED 0.47
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: AKMGINAGUXDWSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 60 mins by cAMP HTRF assay
Measurement: EC50 = 6.07 nM (pChEMBL 8.220000267028809)
Descriptors: MW 382.52, ALogP 4.91, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): C[C@H](C(=O)O)n1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: PMFUQAVMFHEJFO-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 452.9, ALogP 3.88, HBA 7, HBD 1, PSA 99.24, QED 0.46
Compound (SMILES): COc1cccc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)c1
InChIKey: GAVSXVWVXMCZJI-MDZDMXLPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 351.43, ALogP 4.05, HBA 5, HBD 2, PSA 77.24, QED 0.54
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: SKOICOFQIQHEPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 473.56, ALogP 3.62, HBA 9, HBD 2, PSA 94.99, QED 0.42
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3NC4=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: DLVUYFQHZUHVGL-KWTBFXGESA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 501.5, ALogP 6.88, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DSEYCJJNDKUXDB-IBQGDXEASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Inhibition [125I]-[Nle75,Tyr77][Pyr1]-Ape13 binding to YFP-tagged human wildtype APJ expressed in HEK293 cell membranes incubated for 1 hr by scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1180.42
Compound (SMILES): Cn1cc(Nc2ncc3cccc(CC4CCNCC4)c3n2)cn1
InChIKey: UDXDEXBADKXIMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 322.42, ALogP 2.65, HBA 6, HBD 2, PSA 67.66, QED 0.77
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cccc(F)c3)cc2)NC1=O
InChIKey: HXAFPCCJLJMROI-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.42, ALogP 4.11, HBA 6, HBD 4, PSA 117.27, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: DSSCLJMOOUNHMW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 469.51, ALogP 3.24, HBA 10, HBD 4, PSA 162.28, QED 0.2
Compound (SMILES): COC(=O)CNC(=O)CN(Cc1cn(CCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)C3)nn1)C(=O)CCCCCn1cc(CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: QPIRQQAEQIKOTI-NPQXBDIISA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN (unknown origin) expressed in human Jurkat cells assessed as inhibition of EBOV-pseudotyped virus infection measured after 48 hrs by luciferase assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 3083.54
Compound (SMILES): O=C1CCc2cccc(c2)OCCCC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2C2CC2)N1
InChIKey: QVGIFHDCHFYUMA-YTCPBCGMSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20S immunoproteasome beta-2i subunit using Z-VLR-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 592.71, ALogP 3.4, HBA 5, HBD 3, PSA 116.84, QED 0.48
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2Cl)cc1)C(=O)O
InChIKey: TZMXARHZVDPBGK-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 438.91, ALogP 6.62, HBA 5, HBD 1, PSA 80.48, QED 0.38
Compound (SMILES): Cc1cccc(CCNC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: SJYORIXDVZIGTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric antagonist activity against mouse CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 288.78, ALogP 4.01, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: STUOLNTZRBIDSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.6, ALogP 4.25, HBA 5, HBD 0, PSA 48.91, QED 0.54
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(-c2ccccc2Oc2ccc(O)c(O)c2)s1)Nc1cc(Cl)cc(Cl)c1
InChIKey: ZINMDGXIPJQARJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 594.5, ALogP 6.03, HBA 7, HBD 5, PSA 136.99, QED 0.12
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4ccc(O)cc4)nc4sccn34)n2)cc1
InChIKey: ARNPINFHUMHSCO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 16510 nM (pChEMBL 4.78000020980835)
Descriptors: MW 506.61, ALogP 3.92, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(F)(F)C(F)(F)F)cc13
InChIKey: AFLNMGAGYFICEC-PVAVHDDUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Citalopram from sigma-2 receptor (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.38, ALogP 5.03, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1Cl)C(=O)O
InChIKey: UOQFUUGMEGWYJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 2779 nM (pChEMBL 5.559999942779541)
Descriptors: MW 455.82, ALogP 4, HBA 6, HBD 1, PSA 86.35, QED 0.61
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@H](C)Oc1ccccn1
InChIKey: CCUMIOKJQCVBML-LBPRGKRZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 375.44, ALogP 2.83, HBA 8, HBD 2, PSA 117.76, QED 0.55
Compound (SMILES): Cc1nnc2c(NC3CCN(CC(C)(C)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIKey: NGXAMXNWIHBLBN-JIMJEQGWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate by TR-FRET artifact assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 562.69, ALogP 3.32, HBA 8, HBD 2, PSA 107.76, QED 0.47
Compound (SMILES): N#CC(CCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: MXTNBQDJIBGONA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 450.41, ALogP 6.02, HBA 3, HBD 0, PSA 30.27, QED 0.46
Compound (SMILES): Cc1nccc(-c2cc3[nH]nc(N[C@H]4CCNC[C@@H]4F)c3cc2C2CC2)c1F
InChIKey: XZAOOSGKUBHZSY-ROUUACIJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.45, ALogP 4.06, HBA 4, HBD 3, PSA 65.63, QED 0.64
Compound (SMILES): CCc1c(C(=O)Nc2cc(/C=C/C(=O)NO)ccc2O)[nH]c(C)c1C(C)=O
InChIKey: VLRZVZUSZCFVSS-SOFGYWHQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 assessed as fluorescence using fluorogenic substrate ZMAL incubated for 90 min by microplate reader
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 371.39, ALogP 2.56, HBA 5, HBD 5, PSA 131.52, QED 0.18
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCCCNC(=O)C2CCC2)n1
InChIKey: PJLYZTYJSMPZHT-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Displacement of tracer K5 from NLuc fused MARK4 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 3537 nM (pChEMBL 5.449999809265137)
Descriptors: MW 490.33, ALogP 3.77, HBA 7, HBD 3, PSA 96.76, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(COc2ccc(/N=N\c3ccccc3)cc2)cc1)C(=O)O
InChIKey: GAKQARXXOLKBGC-IZHYLOQSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 390.44, ALogP 5.92, HBA 5, HBD 1, PSA 80.48, QED 0.48
Compound (SMILES): Cc1c(-c2c(-c3ccc(F)o3)sc3cccc(OC(Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIKey: XGGWJXPXXLTKDO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human Bcl-xl assessed as inhibition constant incubated for 2 hrs in presence of fluorescein-PUMA peptide by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 827.3, ALogP 8.97, HBA 10, HBD 1, PSA 102.43, QED 0.1
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)Cc3nccn3C)c2)nc1C1CC1
InChIKey: XKQNNOSFJBTKAC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 4.6, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cccc(C(F)(F)F)c1
InChIKey: RYSSVQZTNMZMJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 243.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 384.33, ALogP 2.08, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): CCN1CCC(CCC(=O)c2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)CC1
InChIKey: DZXZHTHCUKKYDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 525.74, ALogP 5.88, HBA 5, HBD 1, PSA 66.37, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(OC(F)(F)F)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: KGBCNTOGVNRFPN-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 624.62, ALogP 6.66, HBA 9, HBD 4, PSA 144.32, QED 0.19
Compound (SMILES): CN(C)c1ccc2ccc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: WAAMFRLMPUTKHA-WGQQHEPDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 436.47, ALogP 1.33, HBA 10, HBD 3, PSA 131.78, QED 0.42
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: MGZMRMPXXPSDEZ-CBLPJQPBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 using 4-nitrophenylacetate as substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.39, ALogP -2.48, HBA 8, HBD 5, PSA 168.41, QED 0.38
Compound (SMILES): O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2COCCN2c2ccn3ncc1c3n2
InChIKey: UMZFBMAHLWQSBF-OAHLLOKOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA G595R mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 410.41, ALogP 1.5, HBA 8, HBD 1, PSA 93.88, QED 0.6
Compound (SMILES): COCCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)n2)c(N)n1
InChIKey: JCRFLTOHIUBPBI-RBUKOAKNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(DNP)D-R-NH2 as a substrate
Measurement: IC50 = 95100 nM (pChEMBL 4.019999980926514)
Descriptors: MW 501.44, ALogP 1.79, HBA 10, HBD 3, PSA 159.86, QED 0.38
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)Nc1ccc(Cl)cc1
InChIKey: PPKIPROVSKBYAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric antagonist activity against mouse CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 309.2, ALogP 4.36, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: DBVNJIZWSYAIOO-JXMROGBWSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 domain 1 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 526.57, ALogP 3.05, HBA 8, HBD 4, PSA 159.59, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)cc1
InChIKey: YUTDFQBJLVANOU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 506.61, ALogP 3.92, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)c(F)c2)sc1COc1ccc(/C=C/C(=O)O)cc1
InChIKey: ZOFFYJFCUATPDF-RUDMXATFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactivation assay
Measurement: EC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 437.41, ALogP 5.95, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): CCC(Cc1cccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: PXUSNQGSDATUKH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells at 72 hrs by Western blot analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 331.42, ALogP 4.95, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc(SCC(=O)c3ccccc3)n2)cc1
InChIKey: QGDAKQINNRGDQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 476.58, ALogP 4.51, HBA 7, HBD 2, PSA 115.04, QED 0.22
Compound (SMILES): COc1cc2cc[nH]c2cc1-c1ccncc1
InChIKey: CCGSQZWVGGCGET-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins followed by stimulation and measured after 20 hrs by AlphaLISA method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)COC1)c1ccccc1
InChIKey: HCYGWCRNGVMSHQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.53, ALogP 3.02, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN)CC3)n2)c1
InChIKey: BRLZGRRJGHILMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to wild-type human full length p38-alpha (M1 to S360 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 535.62, ALogP 5.98, HBA 7, HBD 2, PSA 84.89, QED 0.3
Compound (SMILES): Cc1nc(C)c(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc1C
InChIKey: KEWISJYKUXJWQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 363.44, ALogP 1.41, HBA 5, HBD 3, PSA 127.07, QED 0.74
Compound (SMILES): COc1ccc2[nH]cc(CCN(Cc3ccc(/C=C/C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: BJYNMUDJJUQZAM-UQNWOCKMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 541.6, ALogP 4.69, HBA 6, HBD 4, PSA 124.12, QED 0.12
Compound (SMILES): CC(C)Nc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: UZQXPHDZFUAMQS-XMMPIXPASA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 438.55, ALogP 4.28, HBA 7, HBD 3, PSA 86.2, QED 0.53
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(=O)[nH]ccc4c3)ncc2C(F)(F)F)CC1
InChIKey: RMRTXLQZCLZOKS-BETUJISGSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 = 1809 nM (pChEMBL 5.739999771118164)
Descriptors: MW 418.42, ALogP 3.76, HBA 6, HBD 4, PSA 108.72, QED 0.51
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(C)c4ccccc34)c3c(N)ncnc32)CC1
InChIKey: MPPPBOHWSLKOTP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.62, ALogP 4.04, HBA 7, HBD 1, PSA 93.17, QED 0.3
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: KRYAHOVOJWDVHJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.41, ALogP 3.14, HBA 7, HBD 2, PSA 120.24, QED 0.51
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2cccc(C(=O)O)c2)nc1C
InChIKey: PHDBFTZZCCYHLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 25652.9 nM (pChEMBL 4.590000152587891)
Descriptors: MW 285.3, ALogP 2.35, HBA 4, HBD 2, PSA 92.18, QED 0.9
Compound (SMILES): CCc1c(C(=O)Nc2cccc(CCC(=O)OC)c2)[nH]c(C)c1C(C)=O
InChIKey: JHRZKNHRGHPRLU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 assessed as fluorescence using fluorogenic substrate ZMAL incubated for 90 min by microplate reader
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 356.42, ALogP 3.45, HBA 4, HBD 2, PSA 88.26, QED 0.59
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(C5CCCC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: MPZJJSVEYKLWMN-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 465.56, ALogP 5.22, HBA 8, HBD 2, PSA 103.77, QED 0.35