lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)(C)C)C1CCCCC1)C(=O)O
InChIKey: LLVPELQHPADOHT-STDWALMZSA-N
Target: Syntenin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00560
Assay: Inhibition of syntenin-PDZ1-2 domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 5 mins by fluorescence polarization assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2492.93
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc4c(c3)OC(F)(F)O4)nc2c1
InChIKey: JYIAJAYOAICDAZ-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 381.27, ALogP 4.39, HBA 6, HBD 0, PSA 70.79, QED 0.62
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MJXVFNGJUPLAIL-IELUGKPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1041.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: MVMZBFBJJYGDHC-GRYRZJIESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 3098.77
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCNCC3)cc2)cnn1-c1ccccc1
InChIKey: ZUFIQRHWQJDYDJ-NDEPHWFRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 571.73, ALogP 3.28, HBA 7, HBD 4, PSA 134.38, QED 0.3
Compound (SMILES): N#Cc1cn(Cc2cccc(F)c2)c2ccc(-c3noc(=O)[nH]3)cc12
InChIKey: DAZQHCYQYBESHL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 334.31, ALogP 3.04, HBA 5, HBD 1, PSA 87.61, QED 0.62
Compound (SMILES): C=CC(=O)N1CCOC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: JICXWWFLKXQBLW-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 445.48, ALogP 1.34, HBA 7, HBD 2, PSA 117.51, QED 0.43
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc(CN3CCCCC3)cc2)c1
InChIKey: KJGKJNHGYKGICW-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 323.44, ALogP 4.52, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Fc1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)cc1
InChIKey: YNHYKEIIJAKBHQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type N-terminal NH-tagged and avi-tagged dephosphorylated human c-MET (956 to 1390 residues) expressed in Sf21 cells using poly (Glu,Tyr) and ATP as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 375.45, ALogP 4.08, HBA 4, HBD 2, PSA 58.53, QED 0.57
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccccc1C(F)(F)F)c1ccc2ccccc2c1
InChIKey: JWPZUFWVTLYATO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 536.7 nM (pChEMBL 6.269999980926514)
Descriptors: MW 438.49, ALogP 5.78, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4ccccc4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: IQQUVJBGNIMKLK-QFIPXVFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.59, ALogP 4.25, HBA 6, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): COc1cc(OCCNCCCF)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1
InChIKey: HLXXBNRPTGQHBZ-DWXRJYCRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 484.59, ALogP 4.74, HBA 5, HBD 2, PSA 62.41, QED 0.39
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(NCC(F)F)ccnn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: JZXTXRQFIPRKQR-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 460.36, ALogP 2.34, HBA 8, HBD 2, PSA 102.55, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1C1CCN(c2ccccc2OC)CC1
InChIKey: HRWISCCWRCGCOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 4.81, HBA 6, HBD 0, PSA 60.89, QED 0.53
Compound (SMILES): Cl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C1COCCO1
InChIKey: CSEHMUDPTFTCOV-CNANLMALSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO-K1 cells assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 20 mins by Microscintillation counting analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 372.82, ALogP 1.29, HBA 5, HBD 2, PSA 68.82, QED 0.83
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NCc3noc(=O)[nH]3)cc2Cl)nn(C)c1=O
InChIKey: RXOOADSEUCHRBT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 426.26, ALogP 3.29, HBA 8, HBD 2, PSA 115.04, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(CCCC(=O)O)c3ccccc32)CC1
InChIKey: YZCQTZCKJQJPLF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha1A receptor transfected in HEK293 cells co-transfected with Galpha16 assessed as reduction in intracellular calcium release incubated for 40 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.6, ALogP 4.66, HBA 5, HBD 1, PSA 57.94, QED 0.43
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: IAKOWOFORBBMRO-CGPQYYKRSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins in presence of 10% FBS by PathHunter assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 4517.27
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1
InChIKey: KACPNCDTDQJOPU-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 421.89, ALogP 3.73, HBA 5, HBD 2, PSA 87.22, QED 0.61
Compound (SMILES): Cc1c(Cc2ccc(-c3ccc(C#N)c(F)c3)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: KZTAKWJNVWWKRV-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 569.63, ALogP 4.31, HBA 7, HBD 2, PSA 129.79, QED 0.29
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]cnc54)O[C@@H]3COP(=O)(O)O[C@@H]1[C@@H]2O
InChIKey: TZHUTMZVMLXPTI-VEQUCWRQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild-type human STING-CTD (139-379) expressed in Escherichia coli BL21(D Escherichia ) cells by isothermal titration calorimetry
Measurement: Kd = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 659.4, ALogP -1.51, HBA 20, HBD 6, PSA 303.89, QED 0.13
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCN(C)CC5)cc4)ccn23)c2cc(F)cc(F)c2n1
InChIKey: WQVJTIOOSYJKPS-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 469.54, ALogP 5.55, HBA 5, HBD 0, PSA 36.67, QED 0.35
Compound (SMILES): CCC(C)c1ccc(NC(=O)CCCN2CCN(c3ccccc3OC)CC2)cc1.Cl
InChIKey: HZQQBYMUTFXWCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 409.57, ALogP 4.75, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCN(c4cc(C)cc(C)n4)C3)C2)s1
InChIKey: ZCCOYDYCRSFOBB-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 385.54, ALogP 3.22, HBA 6, HBD 1, PSA 61.36, QED 0.88
Compound (SMILES): CCC(=O)Nc1cn2nc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccc2n1
InChIKey: JBQPEQUJYSALIP-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.81, HBA 5, HBD 1, PSA 79.6, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)NC1(C#N)CC1
InChIKey: YEAXVWBSYFHNJM-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.4, ALogP 1.93, HBA 3, HBD 2, PSA 81.99, QED 0.81
Compound (SMILES): C[C@@](O)(Cn1cc(F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: YDRMSDHDYRAUBR-CQSZACIVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 356.28, ALogP 2.3, HBA 5, HBD 2, PSA 90.94, QED 0.82
Compound (SMILES): CC(C)(NC(=O)c1cnc(-c2ncccn2)nc1O)c1ccccc1
InChIKey: HVVDMTUPTDEWPU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 335.37, ALogP 2.3, HBA 6, HBD 2, PSA 100.89, QED 0.76
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1cc(C(=O)N2CCCC2)n(C)c1
InChIKey: WGABHSGPOUMODL-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.47, ALogP 2.25, HBA 5, HBD 1, PSA 83.88, QED 0.67
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)cc2)c1
InChIKey: GJCCAQRBDJDLIT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 3766 nM (pChEMBL 5.420000076293945)
Descriptors: MW 390.45, ALogP 4.29, HBA 6, HBD 4, PSA 100.2, QED 0.53
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(N)cc2)sc2c1C(C)CCC2
InChIKey: IZZFHYWMIIKVHZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.55, ALogP 4.76, HBA 5, HBD 3, PSA 76.38, QED 0.4
Compound (SMILES): CC(=O)Nc1nc2ccccn2c1-c1ccc(O)cc1
InChIKey: WTGODXTULSTYNY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using di-ubiquitin as substrate by fluorescence based assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 267.29, ALogP 2.67, HBA 4, HBD 2, PSA 66.63, QED 0.75
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncc(Br)c1
InChIKey: RJRIHEGJRAJLIX-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 387.24, ALogP 1.82, HBA 4, HBD 2, PSA 94.88, QED 0.74
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)cc1
InChIKey: SAUHOWQIHGMYAY-GQCTYLIASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 534.62, ALogP 3.96, HBA 7, HBD 2, PSA 111.52, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(C=C2C(=O)c3ccccc3C2=O)o1
InChIKey: NLEPGQFWBLATKB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 358.35, ALogP 4.42, HBA 4, HBD 1, PSA 84.58, QED 0.55
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(/C=C/c3ccccc3)ccc12
InChIKey: FZSBBVITTQBXAV-SGQUHAKNSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.51, ALogP 5.98, HBA 4, HBD 3, PSA 65.63, QED 0.32
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: MPAVXYLHUSVJHL-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 363.39, ALogP 4.31, HBA 3, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1scnc1C(=O)N2
InChIKey: MQGPZJVNFUTOCV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 535.68, ALogP 3.24, HBA 11, HBD 2, PSA 101.99, QED 0.51
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)ccc1O
InChIKey: SEYBOOOGSOESAD-ZDLGFXPLSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 364.38, ALogP 4.68, HBA 5, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1
InChIKey: UOTCVIGMRAGUJV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 488.56, ALogP 5.75, HBA 6, HBD 3, PSA 125.13, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CKXXVJHURHIMOT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M/L858R double mutant using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 609.65, ALogP 5.56, HBA 9, HBD 2, PSA 96.78, QED 0.21
Compound (SMILES): Cc1cc2cc(NC(=O)c3cc(-c4cn[nH]c4)cnc3N)ccc2[nH]1
InChIKey: RYQLFEVOFJAPML-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.37, ALogP 3.1, HBA 4, HBD 4, PSA 112.48, QED 0.46
Compound (SMILES): COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: ISUBFMQRGSCEHL-AWEZNQCLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.47, ALogP 2.84, HBA 5, HBD 2, PSA 91.76, QED 0.79
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCCCN2CCCC2)c2c(C)n[nH]c2n1
InChIKey: YZOFZXIJBKBMIT-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.49, ALogP 3.46, HBA 4, HBD 2, PSA 73.91, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1ccncc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NQHGDUGVQSAKOR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW-620 cells assessed as reduction in STAT1 phosphorylation at Ser727 residues measured after 8 hrs
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 525.87, ALogP 6.88, HBA 5, HBD 2, PSA 96.45, QED 0.3
Compound (SMILES): Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCCN(C)CC2)n1
InChIKey: PXVPDOMSKVKPLE-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 380.54, ALogP 2.97, HBA 6, HBD 0, PSA 48.39, QED 0.81
Compound (SMILES): COc1cc(C=C2C(=O)OC(C)(c3ccccc3)OC2=O)ccc1OCc1cccc(C(=O)O)c1
InChIKey: IMDCKZUOGLOHLP-STZFKDTASA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 12880 nM (pChEMBL 4.889999866485596)
Descriptors: MW 474.47, ALogP 4.33, HBA 7, HBD 1, PSA 108.36, QED 0.31
Compound (SMILES): Cc1ccc(-c2cnc(N)c(C(=O)NC3CCCCC3)n2)cc1
InChIKey: CATARNNGBNYRJP-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 310.4, ALogP 3.1, HBA 4, HBD 2, PSA 80.9, QED 0.91
Compound (SMILES): COc1ccc(CCCC(C)(C)C)c(N2CC(COc3cccc(C(CC(=O)O)C4CC4)c3)C2)c1
InChIKey: JSQKXEJDWVXARH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.66, ALogP 6.55, HBA 4, HBD 1, PSA 59, QED 0.37
Compound (SMILES): O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3cccc(Cl)c3)ccc12)NO
InChIKey: BVTLZLSEAFFVQW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 414.89, ALogP 4.67, HBA 4, HBD 4, PSA 107.11, QED 0.23
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(/N=N\c3ccc(C(F)(F)F)cc3)cc2)S1
InChIKey: VFLGCPLWJDMTRY-FCQUAONHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) expressed in HEK293T cells incubated for 14 to 16 hrs under irradiation by hybrid Gal4 reporter gene assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.36, ALogP 5.01, HBA 5, HBD 1, PSA 70.89, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CCCc2ccc(N(S(=O)(=O)c3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc21
InChIKey: YKXKKZFRXDMWLF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-stimulated human THP-1 cells assessed as reduction in IL-1beta release pre-treated for 24 hrs followed by stimulation with LPS for 3 hrs and ATP for 1 hr by ELISA analysis
Measurement: IC50 = 14950 nM (pChEMBL 4.829999923706055)
Descriptors: MW 658.82, ALogP 6.32, HBA 6, HBD 0, PSA 108.9, QED 0.19
Compound (SMILES): COc1ccc(-n2nc(CCC(=O)NCCCCNC(=O)c3ccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c(C(=O)[O-])c3)cc2-c2ccc(C)cc2)cc1
InChIKey: TVHNRXDZDSLSJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as [14C] arachidonic acid remaining using [14C] arachidonic acid as substrate preincubated for 20 mins followed by substrate addition measured after 30 sec by thin layer chromatography assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 923.13, ALogP 5.91, HBA 9, HBD 2, PSA 140.86, QED 0.1
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: JNEKRCCXHUFBPL-GLEMDPEOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1034.23
Compound (SMILES): O=C(O)C[C@H]1CCCN(CC(O)c2ccc3c(c2)CCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIKey: WPYIPANVGQXPAV-LIXIDFRTSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 567.56, ALogP 6, HBA 7, HBD 2, PSA 112.83, QED 0.28
Compound (SMILES): CN(C)CCCN1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: OXIFUPYMITXGGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 459.66, ALogP 0.86, HBA 7, HBD 2, PSA 98.98, QED 0.55
Compound (SMILES): CCOP(=O)(OCC)C(O)c1ccc(Nc2ncc3scc(-c4ccccc4OC)c3n2)cc1
InChIKey: INDQJKBAPRKZIB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 321.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 499.53, ALogP 6.37, HBA 9, HBD 2, PSA 102.8, QED 0.24
Compound (SMILES): COC(=O)[C@@H]1CCCN1c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: CCHJCVDZPYFXQY-NSHDSACASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 367.37, ALogP 1.41, HBA 10, HBD 0, PSA 103.58, QED 0.5
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccc(OCc3cn(CCOCCOCCOCCOCCn4cc(COc5ccc(-c6ccc(C(=O)NCCCCN(CCC)C7Cc8ccccc8C7)cc6)cc5)nn4)nn3)cc2)cc1)C1Cc2ccccc2C1
InChIKey: MQJZTAUHHVXOSQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2R isoform 2 stably expressed in HEK293 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1249.61
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(Cl)cccc12
InChIKey: COLFCNVHYZPNJS-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 395.82, ALogP 4.46, HBA 4, HBD 3, PSA 65.63, QED 0.61
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)N1CCN(c2ccccn2)CC1
InChIKey: AZCBJXZCMZTCKJ-CPNJWEJPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 325.37, ALogP 1.65, HBA 5, HBD 2, PSA 81.06, QED 0.66
Compound (SMILES): COc1ccc(Nc2cc(NC(C)=O)cc3[nH]c(C(=O)O)cc23)nc1
InChIKey: VNJGBDVVRPXBIT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 340.34, ALogP 2.97, HBA 5, HBD 4, PSA 116.34, QED 0.57
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)/C=C/CN(C)C
InChIKey: ZWLXMPUSPCUBJU-IQLSFDOPSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 511.63, ALogP 4.67, HBA 4, HBD 4, PSA 106.33, QED 0.33
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC/C(=N\Nc5ccccc5Cl)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: OQYZPTVRROITRW-FABSDPEHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.3, ALogP 9.5, HBA 4, HBD 2, PSA 53.85, QED 0.35
Compound (SMILES): Cc1ccccc1-c1ccc(-c2coc(-c3ccccc3)n2)cc1
InChIKey: VQANZJJWNOKYSQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in COS-7 cell membrane at 100 uM using p-nitrophenyl thymidine monophosphate substrate incubated for 35 mins by spectrophotometric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 311.38, ALogP 5.98, HBA 2, HBD 0, PSA 26.03, QED 0.46
Compound (SMILES): CCOC(=O)CNP(=O)(OC[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2s1)Oc1ccccc1
InChIKey: ZSDNWNFVBILOIP-FZBBVYCTSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of FITC-WFYpSPFLE from human Pin1 (45-163) catalytic domain by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.59, ALogP 5.6, HBA 7, HBD 2, PSA 102.96, QED 0.16
Compound (SMILES): CCCC[C@](C)(CO)Nc1nc(N)nc2cccnc12
InChIKey: DGQXILANHZTODU-CQSZACIVSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 275.36, ALogP 1.96, HBA 6, HBD 3, PSA 96.95, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(=O)[nH]cnc32)cc1
InChIKey: BNMICSZRNVKWCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 504.6 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.85, ALogP 2.68, HBA 5, HBD 2, PSA 110.84, QED 0.55
Compound (SMILES): C=CC(=O)N(C)Cc1c[nH]c2ncnc(-c3cc(F)cc(NC(=O)c4ccc(C5CC5)cc4)c3C)c12
InChIKey: HFLVDTFDRYUIFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in polyclonal anti-IgM antibody/human IL4-stimulated CD69 cell surface expression on B cells incubated for 16 hrs by FACS analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 483.55, ALogP 5.35, HBA 4, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): CC(C)N1CC=C(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1.Cl
InChIKey: BDFBNGKZRQQCQN-FJISBNMDSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 453.63, ALogP 6.62, HBA 3, HBD 2, PSA 43.7, QED 0.38
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2ccc(OC)cc2-c2nnn[nH]2)cc1
InChIKey: MVOQNRIAXUUSLS-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468.56, ALogP 6.05, HBA 7, HBD 1, PSA 92.96, QED 0.28
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: CDCZQKBHCZISKJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.38, ALogP 3.15, HBA 3, HBD 3, PSA 95.66, QED 0.41
Compound (SMILES): COCCN(C)c1cc(-c2cn[nH]c2)c2cc(C#CC(C)(O)c3nccs3)ccc2n1
InChIKey: YZAQLLSQFDTKEV-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 433.54, ALogP 3.42, HBA 7, HBD 2, PSA 87.16, QED 0.45
Compound (SMILES): Brc1ccc(OCCOc2nc3ccccc3s2)c(Br)c1
InChIKey: JHSHLTXJUVAREQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.13, ALogP 5.28, HBA 4, HBD 0, PSA 31.35, QED 0.52
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cccc(-c2ccc(Cl)cc2)c1)c1cccnc1
InChIKey: ZOPOXKJETIWBQP-IBGZPJMESA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.83, ALogP 4.35, HBA 3, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): COc1cc(OC)c2c(N3CCSCC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: GFZIJAZEDJZFEN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 129.2 nM (pChEMBL 6.889999866485596)
Descriptors: MW 540.69, ALogP 4.93, HBA 9, HBD 2, PSA 106.04, QED 0.2
Compound (SMILES): O=S(=O)(Oc1ccc(-c2ccccc2)cc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: ITVCCIWUBVMXIZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.58, ALogP 5.62, HBA 6, HBD 2, PSA 93.06, QED 0.33
Compound (SMILES): FC(F)(F)c1cc2cc(c1)OCCCCCCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2
InChIKey: CCBBBUWAGUIOLS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 132.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 498.43, ALogP 6.08, HBA 7, HBD 2, PSA 84.85, QED 0.39
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1cccc(-c2ccccc2)c1
InChIKey: VEFOUZCBRZTWDX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 318.42, ALogP 3.74, HBA 4, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): CN(C)c1cccc(COc2ccc(CN3CCCc4cccc(NC(=O)c5cc6sccc6n5C)c43)cc2)c1
InChIKey: MLJPSJURQLRRBR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.73, ALogP 7.09, HBA 6, HBD 1, PSA 49.74, QED 0.22
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: RXWCTVCORFDIBA-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 625.57, ALogP 4.83, HBA 6, HBD 2, PSA 128.11, QED 0.21
Compound (SMILES): C[C@H](NC(=O)c1cc(C2CC2)nn1C)c1nc(-c2ccccc2)no1
InChIKey: KWRZHDNJRKVPLF-NSHDSACASA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 11430 nM (pChEMBL 4.940000057220459)
Descriptors: MW 337.38, ALogP 2.84, HBA 6, HBD 1, PSA 85.84, QED 0.77
Compound (SMILES): [2H]C([2H])([2H])Oc1ccccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIKey: HXSDKMUJXCRATG-HLENTGRASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 360.42, ALogP 3.78, HBA 5, HBD 3, PSA 83.06, QED 0.49
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
InChIKey: POESURWISNRQEM-QHHYFVSCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 ( Trp27 to Lys547 residues) expressed in CHO cells using AMP as substrate incubated for 30 mins by malachite Green assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 593.96, ALogP 0.75, HBA 11, HBD 5, PSA 215.25, QED 0.17
Compound (SMILES): COC1=CC(=C/C=C/C=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O
InChIKey: KQTQOJWCKLPTGL-AATRIKPKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human HMV-II cell derived tyrosinase using L-DOPA as substrate by light absorbance method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.37, ALogP 2.68, HBA 6, HBD 0, PSA 71.06, QED 0.73
Compound (SMILES): CN1CCN(Cc2nc(-c3ccc(C(C)(C)C)cc3)n(C)n2)CC1
InChIKey: RBKWFKZVKBPRMY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 327.48, ALogP 2.53, HBA 5, HBD 0, PSA 37.19, QED 0.87
Compound (SMILES): Fc1ccc(SCCCN2CCn3c(nc4ccccc43)C2)cc1
InChIKey: URMGALQROJWRDX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 341.45, ALogP 4.17, HBA 4, HBD 0, PSA 21.06, QED 0.51
Compound (SMILES): O=C1CNC(=O)N1c1ccc(F)c(C(F)(F)F)c1
InChIKey: GOVWGNBMVWHZIZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 262.16, ALogP 1.9, HBA 2, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(N2CCCC2)ccc1F
InChIKey: QTPFGQAQERVHJG-QGZVFWFLSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 506.03, ALogP 6.49, HBA 6, HBD 2, PSA 74.17, QED 0.31
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1OC
InChIKey: LFDKTRKHMGXBPS-ZRDIBKRKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.47, ALogP 3.74, HBA 4, HBD 0, PSA 59.08, QED 0.73