lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1
InChIKey: ULALSFRIGPMWRS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 218.17, ALogP 2.66, HBA 4, HBD 0, PSA 86.28, QED 0.57
Compound (SMILES): Oc1ccc(Cn2ccnc2)cc1
InChIKey: ZEFROCQEWXHIEP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 72050 nM (pChEMBL 4.139999866485596)
Descriptors: MW 174.2, ALogP 1.64, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
InChIKey: IJMROTSXJSMTPW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 226.24, ALogP 2.75, HBA 3, HBD 1, PSA 69.16, QED 0.39
Compound (SMILES): CC(C)CS(=O)(=O)c1cccc(OS(C)(=O)=O)n1
InChIKey: FVNMINQJTGPNFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte acetylcholinesterase (AChE)
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 293.37, ALogP 0.85, HBA 6, HBD 0, PSA 90.4, QED 0.75
Compound (SMILES): Nc1ccc(Oc2ccc(N)cc2)cc1
InChIKey: HLBLWEWZXPIGSM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 200.24, ALogP 2.64, HBA 3, HBD 2, PSA 61.27, QED 0.73
Compound (SMILES): NNC(=O)Cc1ccc(-n2cccc2)cc1
InChIKey: DJTWCUVOEIDFJZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 60 min of incubation at pH 7.2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 215.26, ALogP 1.01, HBA 3, HBD 2, PSA 60.05, QED 0.46
Compound (SMILES): NNC(=O)Cc1cccc(-n2cccc2)c1
InChIKey: CXENFCOXZDPSEA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 60 min of incubation at pH 7.2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 215.26, ALogP 1.01, HBA 3, HBD 2, PSA 60.05, QED 0.46
Compound (SMILES): CC(C)=NNC(=O)Cc1ccc(-n2cccc2)cc1
InChIKey: PIYVRHFXCSOYQA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 60 min of incubation at pH 7.2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 255.32, ALogP 2.53, HBA 3, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): Cc1ccc(C)n1-c1ccc(CC(=O)NN)cc1
InChIKey: NSWUJUGGXZWIPH-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 60 min of incubation at pH 7.2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 1.63, HBA 3, HBD 2, PSA 60.05, QED 0.49
Compound (SMILES): NNC(=O)c1cccc(-n2cccc2)c1
InChIKey: CYTJUPHWPUHAHR-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 60 min of incubation at pH 7.2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 201.23, ALogP 1.08, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): NNC(=O)c1ccc(-n2cccc2)cc1
InChIKey: GPXSNEVNUORJCZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 60 min of incubation at pH 7.2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 201.23, ALogP 1.08, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): CCOc1ccc(OCC(=O)OC(C)C)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: ONTIHFQUOFXRIF-FKAPRUDGSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 683.19, ALogP 4.35, HBA 9, HBD 3, PSA 157.33, QED 0.18
Compound (SMILES): CCOc1ccc(OCC(=O)OC)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: NQQYDLPVVQFZEU-IADCTJSHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 655.14, ALogP 3.57, HBA 9, HBD 3, PSA 157.33, QED 0.2
Compound (SMILES): COP(=O)(OC)OC=C(Cl)Cl
InChIKey: OEBRKCOSUFCWJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 220.98, ALogP 2.68, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1
InChIKey: OMCJYUDICKFVIV-OSIQOQRZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 624.69, ALogP 1.46, HBA 7, HBD 6, PSA 208.07, QED 0.14
Compound (SMILES): COc1ccc(S(C)(=O)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: QENZECCKNUZHEO-LVXARBLLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 631.14, ALogP 3.04, HBA 8, HBD 3, PSA 155.94, QED 0.27
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QUIHYEFPGVPGCQ-HCHGDIHTSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY4 receptor in HEK293 cells by inhibition of forskolin-stimulated cAMP synthesis
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1760.14
Compound (SMILES): Nc1ccc(Sc2ccc(N)cc2)cc1
InChIKey: ICNFHJVPAJKPHW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 216.31, ALogP 3, HBA 3, HBD 2, PSA 52.04, QED 0.76
Compound (SMILES): COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: RBCPNDRFXKBOQT-CUNXSJBXSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 542.65, ALogP 3.04, HBA 7, HBD 3, PSA 138.87, QED 0.29
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCC(C)C)C(C)C)c1
InChIKey: YGXQPSGGFNXMEK-MBSDFSHPSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 496.63, ALogP 2.3, HBA 7, HBD 3, PSA 131.03, QED 0.34
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2c(F)cccc2Cl)C(C)C)c1
InChIKey: RNMMZKILPCPBLO-LVXARBLLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 583.08, ALogP 3.64, HBA 7, HBD 3, PSA 131.03, QED 0.29
Compound (SMILES): COc1ccccc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: KAFDAJYQBQRJGM-CPJSRVTESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 500.62, ALogP 2.84, HBA 6, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): Clc1ccc(CCNc2[nH]cnc3ncnc2-3)cc1
InChIKey: CJJBNRLUQJWYQK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.73, ALogP 2.61, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): CCOc1ccc(OCC(=O)O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: NQNOSUGXDKSHRE-DWACAAAGSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 641.11, ALogP 3.49, HBA 8, HBD 4, PSA 168.33, QED 0.19
Compound (SMILES): CCC1(c2c[nH]cn2)Cc2ccccc2C1
InChIKey: HSWPZIDYAHLZDD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human alpha-2 adrenergic receptor expressed in CHO cell
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 212.3, ALogP 2.86, HBA 1, HBD 1, PSA 28.68, QED 0.81
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)NCc1ccccn1
InChIKey: VIIORGGCTLITHW-BPKZVAPOSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was evaluated for aspartyl protease inhibition selectivity relative to pepsin
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 796.03, ALogP 5.39, HBA 8, HBD 6, PSA 187.43, QED 0.06
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCC2CCCCC2)C(C)C)c1
InChIKey: YILDJMOAQGSSRL-LVXARBLLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 536.69, ALogP 3.23, HBA 7, HBD 3, PSA 131.03, QED 0.31
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: LZUSNJFQIBHZRE-LVXARBLLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 530.64, ALogP 2.85, HBA 7, HBD 3, PSA 131.03, QED 0.32
Compound (SMILES): O=C(O)c1ccsc1
InChIKey: YNVOMSDITJMNET-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO Y224F mutant expressed in Escherichia coli BL21(DE3) using D-alanine as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 128.15, ALogP 1.45, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): Nc1ccc(N)c([N+](=O)[O-])c1
InChIKey: HVHNMNGARPCGGD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 153.14, ALogP 0.76, HBA 4, HBD 2, PSA 95.18, QED 0.35
Compound (SMILES): CCCSc1nsnc1C1=CCN(C)CC1
InChIKey: MRQUPRPEAWUIHE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro binding affinity towards Sigma receptor type 2 was determined by measuring its ability to displace [3H]1,3-di-o-tolylguanidine from rat liver tissue
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 255.41, ALogP 2.76, HBA 5, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
InChIKey: PHYBFKLXQMCMNU-XFWWHTIISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against sialidase (influenza A virus by enzyme inhibition assay.).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.37, ALogP -0.41, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
Assay: Average Binding Constant for EPHA5; NA=Not Active at 10 uM
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc2c3c(cccc13)CC2
InChIKey: CUARLQDWYSRQDF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 199.21, ALogP 2.85, HBA 2, HBD 0, PSA 43.14, QED 0.52
Compound (SMILES): Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
InChIKey: IJMROTSXJSMTPW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.24, ALogP 2.75, HBA 3, HBD 1, PSA 69.16, QED 0.39
Compound (SMILES): CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O
InChIKey: IJWPAFMIFNSIGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in LPS-induced mouse peritoneal macrophages
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 361.39, ALogP 2.72, HBA 4, HBD 1, PSA 86.46, QED 0.91
Compound (SMILES): Nc1ccc(Oc2ccc(N)cc2)cc1
InChIKey: HLBLWEWZXPIGSM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 200.24, ALogP 2.64, HBA 3, HBD 2, PSA 61.27, QED 0.73
Compound (SMILES): COP(=O)(OC)OC=C(Cl)Cl
InChIKey: OEBRKCOSUFCWJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 220.98, ALogP 2.68, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QUIHYEFPGVPGCQ-HCHGDIHTSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for the displacement of [125I]-PYY (SK-N-MC) from Neuropeptide Y receptor type 1 in the membranes prepared from cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1760.14
Compound (SMILES): Nc1ccc(Sc2ccc(N)cc2)cc1
InChIKey: ICNFHJVPAJKPHW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 216.31, ALogP 3, HBA 3, HBD 2, PSA 52.04, QED 0.76
Compound (SMILES): COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: RBCPNDRFXKBOQT-CUNXSJBXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 542.65, ALogP 3.04, HBA 7, HBD 3, PSA 138.87, QED 0.29
Compound (SMILES): Clc1ccc(CCNc2[nH]cnc3ncnc2-3)cc1
InChIKey: CJJBNRLUQJWYQK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.73, ALogP 2.61, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): CCC1(c2c[nH]cn2)Cc2ccccc2C1
InChIKey: HSWPZIDYAHLZDD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 212.3, ALogP 2.86, HBA 1, HBD 1, PSA 28.68, QED 0.81
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)NCc1ccccn1
InChIKey: VIIORGGCTLITHW-BPKZVAPOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was evaluated for aspartyl protease inhibition selectivity relative to Cathepsin D
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 796.03, ALogP 5.39, HBA 8, HBD 6, PSA 187.43, QED 0.06
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: LZUSNJFQIBHZRE-LVXARBLLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 530.64, ALogP 2.85, HBA 7, HBD 3, PSA 131.03, QED 0.32
Compound (SMILES): O=C(O)c1ccsc1
InChIKey: YNVOMSDITJMNET-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-alanine as substrate by colorimetric assay
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 128.15, ALogP 1.45, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
InChIKey: PHYBFKLXQMCMNU-XFWWHTIISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Compound was tested for its inhibitory activity against sialidase (influenza B virus by enzyme inhibition assay.).
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 325.37, ALogP -0.41, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Average Binding Constant for FLT4; NA=Not Active at 10 uM
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc2c3c(cccc13)CC2
InChIKey: CUARLQDWYSRQDF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 199.21, ALogP 2.85, HBA 2, HBD 0, PSA 43.14, QED 0.52
Compound (SMILES): Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
InChIKey: IJMROTSXJSMTPW-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 6367 nM (pChEMBL 5.199999809265137)
Descriptors: MW 226.24, ALogP 2.75, HBA 3, HBD 1, PSA 69.16, QED 0.39
Compound (SMILES): Nc1ccc(Oc2ccc(N)cc2)cc1
InChIKey: HLBLWEWZXPIGSM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 200.24, ALogP 2.64, HBA 3, HBD 2, PSA 61.27, QED 0.73
Compound (SMILES): COP(=O)(OC)OC=C(Cl)Cl
InChIKey: OEBRKCOSUFCWJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 220.98, ALogP 2.68, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QUIHYEFPGVPGCQ-HCHGDIHTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was tested for the displacement of [125I]-PYY(3-36) (SK-N-BE2) from Neuropeptide Y receptor type 2 in the membranes prepared from cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1760.14
Compound (SMILES): Nc1ccc(Sc2ccc(N)cc2)cc1
InChIKey: ICNFHJVPAJKPHW-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  13160 nM (pChEMBL 4.88100004196167)
Descriptors: MW 216.31, ALogP 3, HBA 3, HBD 2, PSA 52.04, QED 0.76
Compound (SMILES): COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: RBCPNDRFXKBOQT-CUNXSJBXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 542.65, ALogP 3.04, HBA 7, HBD 3, PSA 138.87, QED 0.29
Compound (SMILES): Clc1ccc(CCNc2[nH]cnc3ncnc2-3)cc1
InChIKey: CJJBNRLUQJWYQK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.73, ALogP 2.61, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): CCC1(c2c[nH]cn2)Cc2ccccc2C1
InChIKey: HSWPZIDYAHLZDD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 212.3, ALogP 2.86, HBA 1, HBD 1, PSA 28.68, QED 0.81
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)NCc1ccccn1
InChIKey: VIIORGGCTLITHW-BPKZVAPOSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Compound was evaluated for aspartyl protease inhibition selectivity relative to Cathepsin E
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 796.03, ALogP 5.39, HBA 8, HBD 6, PSA 187.43, QED 0.06
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: LZUSNJFQIBHZRE-LVXARBLLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 530.64, ALogP 2.85, HBA 7, HBD 3, PSA 131.03, QED 0.32
Compound (SMILES): O=C(O)c1ccsc1
InChIKey: YNVOMSDITJMNET-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by colorimetric assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 128.15, ALogP 1.45, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Average Binding Constant for FLT3; NA=Not Active at 10 uM
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): COP(=O)(OC)OC=C(Cl)Cl
InChIKey: OEBRKCOSUFCWJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 220.98, ALogP 2.68, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: RBCPNDRFXKBOQT-CUNXSJBXSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 542.65, ALogP 3.04, HBA 7, HBD 3, PSA 138.87, QED 0.29
Compound (SMILES): Clc1ccc(CCNc2[nH]cnc3ncnc2-3)cc1
InChIKey: CJJBNRLUQJWYQK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.73, ALogP 2.61, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): CCC1(c2c[nH]cn2)Cc2ccccc2C1
InChIKey: HSWPZIDYAHLZDD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 212.3, ALogP 2.86, HBA 1, HBD 1, PSA 28.68, QED 0.81
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: LZUSNJFQIBHZRE-LVXARBLLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 530.64, ALogP 2.85, HBA 7, HBD 3, PSA 131.03, QED 0.32
Compound (SMILES): O=C(O)c1ccsc1
InChIKey: YNVOMSDITJMNET-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 128.15, ALogP 1.45, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
InChIKey: PHYBFKLXQMCMNU-XFWWHTIISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of sialidase (Flu A, 5 nM)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 325.37, ALogP -0.41, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Average Binding Constant for PDGFRB; NA=Not Active at 10 uM
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): COP(=O)(OC)OC=C(Cl)Cl
InChIKey: OEBRKCOSUFCWJD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 220.98, ALogP 2.68, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: RBCPNDRFXKBOQT-CUNXSJBXSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 542.65, ALogP 3.04, HBA 7, HBD 3, PSA 138.87, QED 0.29
Compound (SMILES): Clc1ccc(CCNc2[nH]cnc3ncnc2-3)cc1
InChIKey: CJJBNRLUQJWYQK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.73, ALogP 2.61, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): CCC1(c2c[nH]cn2)Cc2ccccc2C1
InChIKey: HSWPZIDYAHLZDD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 212.3, ALogP 2.86, HBA 1, HBD 1, PSA 28.68, QED 0.81
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
InChIKey: PHYBFKLXQMCMNU-XFWWHTIISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against sialidase (Flu B, 4 nM).
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.37, ALogP -0.41, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Average Binding Constant for VEGFR2; NA=Not Active at 10 uM
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): COP(=O)(OC)OC=C(Cl)Cl
InChIKey: OEBRKCOSUFCWJD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 220.98, ALogP 2.68, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): Clc1ccc(CCNc2[nH]cnc3ncnc2-3)cc1
InChIKey: CJJBNRLUQJWYQK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.73, ALogP 2.61, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
InChIKey: PHYBFKLXQMCMNU-XFWWHTIISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/Aichi/2/68 (N2) sialidases.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 325.37, ALogP -0.41, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1; NA=Not Active at 10 uM
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): COP(=O)(OC)OC=C(Cl)Cl
InChIKey: OEBRKCOSUFCWJD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 220.98, ALogP 2.68, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
InChIKey: PHYBFKLXQMCMNU-XFWWHTIISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/Victoria/3/75 (N2) sialidases.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.37, ALogP -0.41, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Average Binding Constant for STK10; NA=Not Active at 10 uM
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): COP(=O)(OC)OC=C(Cl)Cl
InChIKey: OEBRKCOSUFCWJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.98, ALogP 2.68, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylcholine iodide as substrate preincubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
InChIKey: PHYBFKLXQMCMNU-XFWWHTIISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/PR/8/34 (N1) sialidases.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.37, ALogP -0.41, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1(T315I); NA=Not Active at 10 uM
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): COP(=O)(OC)OC=C(Cl)Cl
InChIKey: OEBRKCOSUFCWJD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.98, ALogP 2.68, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
InChIKey: PHYBFKLXQMCMNU-XFWWHTIISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/USSR/90/77 (N1) sialidases.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.37, ALogP -0.41, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Average Binding Constant for p38-beta; NA=Not Active at 10 uM
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): COP(=O)(OC)OC=C(Cl)Cl
InChIKey: OEBRKCOSUFCWJD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.98, ALogP 2.68, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
InChIKey: PHYBFKLXQMCMNU-XFWWHTIISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Compound was tested for its inhibitory activity against B/Lee/40 sialidases.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 325.37, ALogP -0.41, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1(M351T); NA=Not Active at 10 uM
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
InChIKey: PHYBFKLXQMCMNU-XFWWHTIISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Compound was tested for its inhibitory activity against B/Beijing/1/87 (N2) sialidases.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.37, ALogP -0.41, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Ephrin type-A receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UF33
Assay: Average Binding Constant for EPHA6; NA=Not Active at 10 uM
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Average Binding Constant for p38-alpha; NA=Not Active at 10 uM
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Average Binding Constant for FRK; NA=Not Active at 10 uM
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1(Q252H); NA=Not Active at 10 uM
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1(Y253F); NA=Not Active at 10 uM
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15375
Assay: Average Binding Constant for EPHA7; NA=Not Active at 10 uM
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Average Binding Constant for KIT; NA=Not Active at 10 uM
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P29322
Assay: Average Binding Constant for EPHA8; NA=Not Active at 10 uM
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1(H396P); NA=Not Active at 10 uM
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Myosin light chain kinase 2, skeletal/cardiac muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1R3
Assay: Average Binding Constant for MYLK2; NA=Not Active at 10 uM
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Average Binding Constant for ABL2; NA=Not Active at 10 uM
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46