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]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[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)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KWLQKDAEFVHJIG-VCEWNIJHSA-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 by PathHunter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 2462.86
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIKey: XVLUXGMGCMPDQB-UHFFFAOYSA-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 451.49, ALogP 3.37, HBA 6, HBD 3, PSA 117.07, QED 0.33
Compound (SMILES): Cn1nc(CN2CCN(c3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1
InChIKey: ADNWKOLBPRHQQM-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.55, ALogP 4.1, HBA 5, HBD 0, PSA 37.19, QED 0.67
Compound (SMILES): Cc1nn(C)cc1NC(=O)c1cnc2ccc(N[C@@H]3CCCNC3)nn12
InChIKey: DWDLVABDGRLTNI-GFCCVEGCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.42, ALogP 1.19, HBA 8, HBD 3, PSA 101.17, QED 0.65
Compound (SMILES): O=C1NN=C2CN(C(=O)C3(O)CC3)Cc3[nH]c4cc(F)cc1c4c32
InChIKey: VQRDHQOGHBJDGQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O2
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 328.3, ALogP 0.62, HBA 4, HBD 3, PSA 97.79, QED 0.72
Compound (SMILES): O=c1c(NCc2ccccn2)c(Nc2ccc3c(c2)CCC3)c1=O
InChIKey: IWJBBTNQELCBCJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells by whole-cell manual patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.36, ALogP 2.52, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): NCCOCCOCCOCCOCCC(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: HTUISLORSNIXSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 540.62, ALogP 0.77, HBA 11, HBD 3, PSA 147.13, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2C(=O)NO)cc1
InChIKey: CSYJUSDFSUOIRT-WMZHIEFXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 531.61, ALogP 1.98, HBA 7, HBD 3, PSA 142.11, QED 0.3
Compound (SMILES): O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O.[Na+].[Na+]
InChIKey: YGLLICRFEVEWOZ-UHFFFAOYSA-L
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: GPR35
Measurement: EC50 = 237.38 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.34
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: CMTMEPGBPYFYAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.37, ALogP 3.09, HBA 5, HBD 2, PSA 86.8, QED 0.72
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2ncc(C(C)(C)O)cn2)c1OC
InChIKey: WNOFBBGAGJRITM-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 495.52, ALogP 2.76, HBA 9, HBD 4, PSA 151.25, QED 0.37
Compound (SMILES): Cc1ccc(-c2cn3nc(N)c(/N=N/c4ccc(S(N)(=O)=O)cc4)c3[nH]2)cc1
InChIKey: AKCOMXHKFLHYDN-GHVJWSGMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.45, ALogP 3.28, HBA 7, HBD 3, PSA 143.99, QED 0.46
Compound (SMILES): CCCCCn1cc(-c2cccc(OC)c2OC)nc1N.Cl
InChIKey: MRJYWFPTBBPILO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.38, ALogP 3.34, HBA 5, HBD 1, PSA 62.3, QED 0.79
Compound (SMILES): CNC(=O)c1ccc(NC(C)=O)c(OCc2ccccc2)c1
InChIKey: OYSVVBJNLLVLTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 298.34, ALogP 2.58, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1-c1ccccc1
InChIKey: KINRGHJMNNIEQN-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Ac-LGK(TFA)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 373.37, ALogP 2.66, HBA 5, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): CC(C)n1nc2c(c1-c1ccc(Cl)cc1)CCNCC2
InChIKey: XSAFPPQZQQQNGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-ketanserin from human 5-HT2C receptor by competitive radioligand binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 289.81, ALogP 3.47, HBA 3, HBD 1, PSA 29.85, QED 0.92
Compound (SMILES): COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: GQQJZVWZPCHJLA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.83, ALogP 3.61, HBA 6, HBD 1, PSA 90.66, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(O)c(F)c1)n1ccc2ccccc21
InChIKey: RNGRVWMFCJQROU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer 344 rat kidney ALR1 using sodium D-glucuronate as substrate measured up to 4 mins at 37 degC using NaHCO3/DMSO-dissolved compound by spectrophotometric analysis
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 291.3, ALogP 2.72, HBA 4, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QHDHTDWKOVOUMA-GWNHAKGYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 5425.02
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccc(Br)cc4)nc4ccccc34)CC1)O2
InChIKey: DPHBFQODWPAYAW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 573.49, ALogP 6.26, HBA 6, HBD 0, PSA 77.32, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCOCCOCCNCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: LIOVQOVBTZMJAW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1117.72
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3nc(-c4ccccc4)no3)CC1)c(=O)n2C
InChIKey: SIDICARXPRUZQI-HSZRJFAPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 586.7, ALogP 1.11, HBA 13, HBD 1, PSA 136.48, QED 0.3
Compound (SMILES): Clc1cccc(Cn2ccc3c(N4CCNCC4)cccc32)c1
InChIKey: FFPVBMPZTNCGKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 325.84, ALogP 3.75, HBA 3, HBD 1, PSA 20.2, QED 0.79
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(Br)cc2)c2cccc[n+]2[O-])cc1
InChIKey: FYKUMGAOAVRBEH-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells co-transfected with pSELECT-zeo-Lucia and CYP1A1 assessed as induction of receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.26, ALogP 4.19, HBA 3, HBD 0, PSA 53.24, QED 0.29
Compound (SMILES): Cc1c(N2CCCCCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIKey: SMCHMYOBOYNGOM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 572.93, ALogP 6.72, HBA 4, HBD 2, PSA 82.53, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)c(F)c2)no1
InChIKey: WUZHXUJHAINKRH-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 427.44, ALogP 4.09, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): Nc1cccc2cc[nH]c(=O)c12
InChIKey: UXMPRYSFGIABNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FRET-peptide as substrate incubated for 1 hr by Z-lyte assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 160.18, ALogP 1.11, HBA 2, HBD 2, PSA 58.88, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: PFCFIGDMUIPBGY-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 387.44, ALogP 3.08, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: XXGDHOYXFWWJFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 761.9 nM (pChEMBL 6.119999885559082)
Descriptors: MW 435.44, ALogP 2.02, HBA 9, HBD 2, PSA 171.32, QED 0.32
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: GBFWJIWBIXTABL-OKHPUOTASA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 500.61, ALogP 2.43, HBA 7, HBD 2, PSA 111.52, QED 0.36
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOCCCC2
InChIKey: FAFCYQRGWFMLPN-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 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 498.43, ALogP 5.48, HBA 7, HBD 2, PSA 84.85, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)cc1
InChIKey: YROCKOFXGKCYAZ-LVXARBLLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 566.72, ALogP 3.31, HBA 5, HBD 4, PSA 133.47, QED 0.28
Compound (SMILES): C[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F)c1ccccc1
InChIKey: QSVSVGVDQVCPQR-FRRILYKYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 565.82, ALogP 2.59, HBA 10, HBD 5, PSA 189.15, QED 0.19
Compound (SMILES): Fc1ccc(C(SCCN2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: CSTKTLLYTLGMSB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 520.61, ALogP 7.06, HBA 3, HBD 1, PSA 15.27, QED 0.3
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F
InChIKey: RCMUOXFCDPVCSI-OAQYLSRUSA-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 641.59, ALogP 5.66, HBA 5, HBD 1, PSA 107.88, QED 0.19
Compound (SMILES): CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)OCCOCCOCCOCCOC)c3C2=O)ccc1OC
InChIKey: QLKYUVIPOPJNTC-DEOSSOPVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of N-terminal GST tagged full length human PDE4B2 expressed in baculovirus infected Sf9 cell expression system using cAMP as substrate incubated for 60 mins by time-resolved fluorescence competitive immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 652.72, ALogP 2.72, HBA 12, HBD 1, PSA 165.23, QED 0.16
Compound (SMILES): CCC(=O)N1CC(=O)Nc2ccccc21
InChIKey: YCDLZRNCWDUXPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 204.23, ALogP 1.38, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1cc(I)c(O)c(I)c1
InChIKey: JLHFORXPPIZHJJ-WDZFZDKYSA-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 548.07, ALogP 3.78, HBA 5, HBD 1, PSA 72.83, QED 0.27
Compound (SMILES): CCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12
InChIKey: XMGYABGGMNRNSB-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 458.94, ALogP 4.37, HBA 9, HBD 2, PSA 119.74, QED 0.44
Compound (SMILES): CC(C)(O)CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: HIKFSOMQAYWOLS-YZUZCNPQSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 613.57, ALogP 5.79, HBA 4, HBD 2, PSA 83.47, QED 0.32
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2cncnc2)cc1
InChIKey: NVLVLDJDOAWDLZ-SPTGULJVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 598.5, ALogP 4.86, HBA 6, HBD 2, PSA 117, QED 0.25
Compound (SMILES): CS(=O)(=O)O.[2H]C([2H])=CC(=O)Nc1cc(Nc2nccc(-c3cn(C([2H])([2H])[2H])c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: FUKSNUHSJBTCFJ-FYWAFROVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins in presence of NADPH generating system followed by substrate addition and measured after 3 mins by LC-MS/MS analysis
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(-c3ccccc3)nc1C(=O)N2C
InChIKey: IVAUFQRNRZCJQY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.8, ALogP 4.93, HBA 11, HBD 1, PSA 93.2, QED 0.32
Compound (SMILES): OCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: KWESRLQUCSBVEY-UHFFFAOYSA-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 265.28, ALogP 1.76, HBA 5, HBD 2, PSA 79.1, QED 0.58
Compound (SMILES): O=C(CCCCCCCOc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1)NO
InChIKey: BQJZFOBZHOGRLS-FSRJSHLRSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to recombinant human full length His-tagged BAX expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 min followed by FITC-BIM addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 = 531.7 nM (pChEMBL 6.269999980926514)
Descriptors: MW 603.73, ALogP 5.71, HBA 11, HBD 3, PSA 141.4, QED 0.1
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cc3c(C)noc3cc2C)c1
InChIKey: ZQABXDNGCMQVEO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 10680 nM (pChEMBL 4.96999979019165)
Descriptors: MW 362.41, ALogP 3.26, HBA 6, HBD 1, PSA 90.66, QED 0.75
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3cc(CN(C)C(=O)C(C)C)c(C=O)nc32)ncc1C#N
InChIKey: UKJUYQHJGNWARG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 493.57, ALogP 2.82, HBA 8, HBD 2, PSA 140.55, QED 0.4
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(C#Cc4cccc5[nH]nc(N)c45)c3)cc(C(F)(F)F)c2)cn1
InChIKey: ABIOEYXBRUITSN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 500.48, ALogP 5.31, HBA 5, HBD 3, PSA 101.62, QED 0.29
Compound (SMILES): COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIKey: XJEDIJLVQUVBGP-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 494.63, ALogP 3.41, HBA 10, HBD 1, PSA 89.96, QED 0.59
Compound (SMILES): C/C=C/C(=O)N1CCC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: DBHDGUFCNJWVQW-DUXPYHPUSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 391.48, ALogP 3.06, HBA 4, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): O=c1ccc2ccc(OCCCCCn3cc(Cn4nnc5ccccc54)nn3)cc2o1
InChIKey: CVNNBVPEXHOYDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 5429 nM (pChEMBL 5.260000228881836)
Descriptors: MW 430.47, ALogP 3.43, HBA 9, HBD 0, PSA 100.86, QED 0.26
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)O)C(C)C
InChIKey: GQUSYZQJGZHHDN-HOMUPEAESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1268.53
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: LBXOMTPGJXMWKL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The inhibitory activity of compounds on RORγ receptor was determined by fluorescence resonance energy transfer (FRET) experiments. The inhibitory activity was expressed by half-inhibitory concentration (IC50).Experiment Method1. Preparation of RORγ Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORγ LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.d. A mixture of 0.1 μM alternative agonist N-(2-chloro-6-fluorophenyl)-N-((20-methoxy-[1,10-biphenylyl]-4-substituted)methyl)benzenesulfonamide, 25 μL B-RORγ LBD/SA-APC and Bioin-SRC1/SA-eu mixture solution with test compound were added to one of the well of a 384-well plate, then they were centrifuged for 1 minute at 1000 rpm, and incubated at room temperature for 1 hour.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 576.38, ALogP 5.57, HBA 5, HBD 3, PSA 113.6, QED 0.34
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc4c(n3)CCN(CCN(C)C)C4)nc2n2cc(C(C)C)nc12
InChIKey: YSOMCCRHZLRXAQ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 486.62, ALogP 3.97, HBA 9, HBD 1, PSA 91.55, QED 0.39
Compound (SMILES): O=C(c1ccc(-c2cn(CCCc3ccccc3)nn2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: GXOJJKOYECVDSO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 494.6, ALogP 5.02, HBA 6, HBD 1, PSA 88.32, QED 0.35
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4ccn(S(C)(=O)=O)n4)cc3)cc21
InChIKey: UGIYYUHSTOIBMI-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 453.52, ALogP 2.7, HBA 6, HBD 2, PSA 113.4, QED 0.63
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc(F)c(F)c2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: NPTOKIVGOZHQKA-VFLNYLIXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 509.58, ALogP 4.66, HBA 7, HBD 1, PSA 71.75, QED 0.29
Compound (SMILES): CC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: DWPITEDBCBAYRP-BHZYSJIXSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Biochemical Assay: Assay Reaction ConditionsAssay Volume: 70 μlReaction Volume: 50 μlCD73: 0.3208 nMAMP: 15 μMAssay Buffer: 25 mM Tris-HCL, pH 7.4, 0.01% Brij-35, 0.01% BSA, 5 mM MgCl2Assay Procedure:Used 384 clear plate.Made dose titration of testing compounds in assay buffer, 10 points ½ log titrations in duplicates starting at 100 μM.Added 25 μl of CD73 to each well for a final concentration of 320 pM.Incubated at RT for 15 min.Added 25 μl of AMP to each well for a final concentration of 15 μM.Incubated at RT for 10 min.Added 10 μl of Malachite Green Reagent A, incubate at RT for 10 min.Added 10 of Malachite Green Reagent B, incubate at RT for 45 min.Read the Absorbance on Envision plate reader using excitation filter: Cy5 620 nM.The ability of the compounds disclosed herein to inhibit CD73 activity was quantified and the respective IC50 values were determined.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 507.87, ALogP 0.36, HBA 11, HBD 6, PSA 192.31, QED 0.21
Compound (SMILES): CC(=O)c1nnn(-c2ccc(F)cc2)c1C
InChIKey: KOGFLGOVBKEDMF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 219.22, ALogP 1.92, HBA 4, HBD 0, PSA 47.78, QED 0.72
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCN(c3ccccn3)CC2)n1
InChIKey: KRJHWHCDTKMONM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 571.11, ALogP 6.44, HBA 7, HBD 3, PSA 102.07, QED 0.2
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccc(Cl)cc1)c1sccc1C
InChIKey: CYOJVOPKIWFIMR-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 503.13, ALogP 5.9, HBA 5, HBD 2, PSA 52.57, QED 0.34
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1c[nH]c(=O)[nH]c1=O
InChIKey: LSMLPIYQCUVDDG-LBPRGKRZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.33, ALogP -0.96, HBA 5, HBD 4, PSA 147.71, QED 0.5
Compound (SMILES): COc1ccc(CCN(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: ACIKQQRYJOYXOE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Cyclophilin A (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 643.78, ALogP 6.01, HBA 7, HBD 2, PSA 111.35, QED 0.17
Compound (SMILES): COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cccnc3)cc2Cl)cc1C(C)C
InChIKey: NSQNWKUVCNRXBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 445.35, ALogP 6.49, HBA 4, HBD 1, PSA 60.45, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(F)cc2F)s1)c1ccccc1
InChIKey: TZEPHGNXKFLTDO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 420.44, ALogP 5.57, HBA 4, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): Cc1cccn(-c2ccc(-c3ccc4c(C(=O)NCC5CCN(C)CC5)n[nH]c4c3)c(Cl)c2)c1=O
InChIKey: WEIYNZIBZDZOPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 490.01, ALogP 4.41, HBA 5, HBD 2, PSA 83.02, QED 0.43
Compound (SMILES): Cc1cc2onc(C)c2cc1NS(=O)(=O)C1CCCCC1
InChIKey: NFQAUCSWFFRJLI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 308.4, ALogP 3.52, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): c1ccc(SCCCN2CCn3c(nc4ccccc43)C2)cc1
InChIKey: DUCNLOGLGVMEDA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.46, ALogP 4.03, HBA 4, HBD 0, PSA 21.06, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2nc(NC3CCCCC3)[nH]c2c1
InChIKey: UZSCDLYZOXOVOO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human FADD-deficient Jurkat I 2.1 cells assessed as protection against TNFalpha-induced necroptosis measured after 24 hrs by MTS assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 260.3, ALogP 3.22, HBA 4, HBD 2, PSA 83.85, QED 0.66
Compound (SMILES): COc1ccc(O)cc1/C=C/C(=O)c1ccc(O)cc1
InChIKey: GQGAQNAZFBHQAB-XBXARRHUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep2 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 = 16670 nM (pChEMBL 4.78000020980835)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CN(C)c1ccccc1S(=O)(=O)Nc1ccc(-c2cccc(Cl)c2)nn1
InChIKey: GSLUYVFIYGFIGV-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse liver mitochondrial KMO by measuring the 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 388.88, ALogP 3.66, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): COc1cccc2cc[n+](-c3cccc(C#N)c3)cc12.[Br-]
InChIKey: XRMVLWDKYWIBJV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 261.3, ALogP 3, HBA 2, HBD 0, PSA 36.9, QED 0.66
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c2)nc1OCC1CC1
InChIKey: FPBXMXPANNHQSO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 615.76, ALogP 4.43, HBA 10, HBD 4, PSA 139.39, QED 0.16
Compound (SMILES): CCCCCn1cc(CCc2ccccc2)nc1N.Cl
InChIKey: FNCUAPUWKXGNRD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 257.38, ALogP 3.44, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): CCCCn1cc(C(=O)c2nc3ccc(F)cc3n2C)c2cccc(F)c21
InChIKey: BCXKEPWQDBIUCL-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compound addition and measured after 24 hrs by ELISA
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 367.4, ALogP 4.84, HBA 4, HBD 0, PSA 39.82, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CN)CSCc2ccc(cc2)-c2ccc(cc2)CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ASVCCOFSYJQTGW-NSCDODKCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 2658.96
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2cccc(Br)c2)cc1
InChIKey: FGFYPVKNBRVYAE-IPPBACCNSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 577.47, ALogP 4.83, HBA 8, HBD 3, PSA 131.32, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2cccc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIKey: WVULGWJUTRHNDF-ZCIWVVNKSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 674.7, ALogP 3.01, HBA 13, HBD 4, PSA 201.01, QED 0.15
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(N)cc4)cc23)c1F
InChIKey: VOXKJMOPVZISDY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.49, ALogP 3.87, HBA 6, HBD 3, PSA 130.83, QED 0.28
Compound (SMILES): CC(C)n1c2[nH]c3cc(C#N)ccc3c2c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21
InChIKey: SZUXODKNQVFHOH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 435.48, ALogP 4.12, HBA 5, HBD 1, PSA 68.06, QED 0.51
Compound (SMILES): Cc1ccc(-c2cn(CCO)nn2)c(NC(=O)c2cc(=O)c3ccccc3o2)c1
InChIKey: HEFNHXKKVLWDIS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human MCF7/Topo cells assessed as accumulation of substrate Hoechst 33345 stain measured after 2 hrs by fluorometric microplate reader assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 390.4, ALogP 2.6, HBA 7, HBD 2, PSA 110.25, QED 0.54
Compound (SMILES): Cn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1
InChIKey: DYICSGHBZSPGTK-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 408.39, ALogP 1.9, HBA 8, HBD 3, PSA 101.17, QED 0.61
Compound (SMILES): NC(=O)C[S@@+]([O-])C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: YEAQNUMCWMRYMU-OAQYLSRUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 309.34, ALogP 2.29, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): CC(=O)Nc1cccc(Cn2cc(-c3ccc4c(N)n[nH]c4c3)ccc2=O)c1
InChIKey: DXRIPNKUBZNZQN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 373.42, ALogP 2.98, HBA 5, HBD 3, PSA 105.8, QED 0.51
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: OMSDFUZXUNJSFB-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 761.8, ALogP 5.41, HBA 9, HBD 2, PSA 159.62, QED 0.19
Compound (SMILES): COc1ccccc1CN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(C)cc1
InChIKey: SOMYPAYTDIYJAO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05369
Assay: Binding affinity to rat FPPS expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 467.61, ALogP 1.43, HBA 6, HBD 1, PSA 96.02, QED 0.6
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(C(=O)CN4CCN(C(=O)c5ccc(Br)cc5)CC4)CC3)c2c1
InChIKey: SYDWRYYJOVDFNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.54, ALogP 3.47, HBA 5, HBD 1, PSA 72.12, QED 0.44
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: UWTYBRPYHOTKDE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 353.45, ALogP 3.23, HBA 5, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)COc2cnccc2-3)c1
InChIKey: GKCYBFUIFHJFSO-CQSZACIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 360.41, ALogP 4.14, HBA 4, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): CNc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: ALKZZCZKVMJWBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 293.37, ALogP 3.18, HBA 2, HBD 3, PSA 56.92, QED 0.68
Compound (SMILES): Cc1ccc(/C(=N/O)Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: LPWRBOOUKLPNJU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 313.27, ALogP 2.69, HBA 7, HBD 2, PSA 126.68, QED 0.25