lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCCC(C)CCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: CKGWUXLDAKJOPO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.62, ALogP 5.35, HBA 3, HBD 2, PSA 67.43, QED 0.27
Compound (SMILES): COc1nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)nc2c1CCC2
InChIKey: HMBISNTYKZVPJD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 420.47, ALogP 3.4, HBA 6, HBD 1, PSA 90.77, QED 0.6
Compound (SMILES): CC(=O)/C(=N\c1cccc(Cl)c1)NNc1ccccc1[N+](=O)[O-]
InChIKey: SBSKQTGWCRAJCM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 332.75, ALogP 3.48, HBA 5, HBD 2, PSA 96.63, QED 0.38
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1C(F)(F)F)N(C)c1cccc(Cl)c1
InChIKey: CADJGSQXQWENJB-XQNSMLJCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.77, ALogP 4.81, HBA 3, HBD 1, PSA 44.7, QED 0.48
Compound (SMILES): O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2cc3ccccc3cc21
InChIKey: TWXPTVBPVYTEDZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.37, ALogP 4.99, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CC(=O)/C(=N\c1ccccc1Cl)NNc1ccccc1Cl
InChIKey: YKBGYFBMJSBVOX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.19, ALogP 4.23, HBA 3, HBD 2, PSA 53.49, QED 0.5
Compound (SMILES): CC(=O)/C(=N\c1ccccc1)NNc1ccccc1Cl
InChIKey: GRZCZRWDMNLIQD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 287.75, ALogP 3.58, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): C=CCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIKey: OHEHAWXOSFKVTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against human COX-1 (Cyclooxygenase-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.42, ALogP 4.96, HBA 4, HBD 0, PSA 51.96, QED 0.43
Compound (SMILES): COC(=O)c1cc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)s1
InChIKey: XFJWMXWFYXFREJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.45, ALogP 3.66, HBA 5, HBD 1, PSA 86.46, QED 0.69
Compound (SMILES): C(=N/Nc1ncnc2c1cnn2-c1nccs1)\c1ccncc1
InChIKey: JMLOLTYMUDMCQS-FBCYGCLPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 322.36, ALogP 2.11, HBA 9, HBD 1, PSA 93.77, QED 0.46
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)n1
InChIKey: DMFMOTPKXUXNGS-ZVBGSRNCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 346.35, ALogP 2.06, HBA 9, HBD 1, PSA 103, QED 0.44
Compound (SMILES): CN(CC(=O)O)C(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: JEBKAUQEILQRNH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.32, ALogP 2.1, HBA 3, HBD 2, PSA 86.71, QED 0.88
Compound (SMILES): CN(CC(=O)O)C(=O)c1cccc2ccccc12
InChIKey: ZZBWWVDBMBNDSI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.26, ALogP 2, HBA 2, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): CN(CC(=O)O)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: UMZUJULAJNWKSG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 238.2, ALogP 0.75, HBA 4, HBD 1, PSA 100.75, QED 0.62
Compound (SMILES): CC(=O)/C(=N\c1ccccc1)NNc1ccccc1C#N
InChIKey: JEQXCIXGMLJKOA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 278.31, ALogP 2.79, HBA 4, HBD 2, PSA 77.28, QED 0.51
Compound (SMILES): O=C1O/C(=C\c2ccc(Cl)cc2)c2ccccc21
InChIKey: OHRFHJYUEWVXBD-ZROIWOOFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of menthol-induced intracellular calcium influx preincubated for 5 mins followed by menthol challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 256.69, ALogP 4.01, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): CCOc1cc(OCC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: OBYHMQLIVICHBK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 438.48, ALogP 3.7, HBA 7, HBD 1, PSA 100, QED 0.48
Compound (SMILES): Brc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: SNOUYUAOJWFEOL-LSFURLLWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 394.24, ALogP 3.42, HBA 7, HBD 1, PSA 80.88, QED 0.42
Compound (SMILES): COc1cc(C)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: MIDBNMYTUQUADA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 394.43, ALogP 3.22, HBA 6, HBD 1, PSA 90.77, QED 0.63
Compound (SMILES): CCCC(=O)Nc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: AGEAMXGLSDRKLH-BRJLIKDPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.45, ALogP 3.4, HBA 8, HBD 2, PSA 109.98, QED 0.36
Compound (SMILES): O=C(O)CNC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1
InChIKey: OBKUKGZZSPNFIH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.35, ALogP 2.07, HBA 3, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): O=C(O)CNC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: CHCZUEIMOGLYII-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 298.3, ALogP 1.75, HBA 3, HBD 3, PSA 95.5, QED 0.78
Compound (SMILES): CCCCCCOc1c(OC)cc(CCCCc2scnc2C)cc1OC
InChIKey: ZBNLFBQMWRIEGX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 391.58, ALogP 5.99, HBA 5, HBD 0, PSA 40.58, QED 0.39
Compound (SMILES): c1ccc(CCCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: IQRFNUMAKGJEQR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding to dopamine transporter
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 442.65, ALogP 5.73, HBA 3, HBD 1, PSA 24.5, QED 0.36
Compound (SMILES): CCCCCCCCOc1c(OC)cc(C(=O)OCCCC[N+](C)(C)C)cc1OC.[I-]
InChIKey: IAOQAYDZGNZUNO-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Activity against adenosine diphosphate (ADP) induced platelet aggregation
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 424.6, ALogP 5.09, HBA 5, HBD 0, PSA 53.99, QED 0.21
Compound (SMILES): Clc1ccc2c(NCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
InChIKey: SSXYXSMMVMVYEV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.28, ALogP 5.61, HBA 4, HBD 2, PSA 49.84, QED 0.44
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(CCCC3CCCCC3)C(=O)C2NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1
InChIKey: QVWUFMRBACSUJQ-LKOMLCCKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 687.9, ALogP 7.56, HBA 7, HBD 3, PSA 117.2, QED 0.19
Compound (SMILES): CCOC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIKey: FJENKDXEWRLENI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity for murine PPAR alpha receptor in transcriptional activation assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 384.43, ALogP 3.38, HBA 6, HBD 1, PSA 85.03, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OP(=O)(O)OCc2ccccc2)cc1)C(=O)NC1CSc2ccccc2N(CCCC2CCCCC2)C1=O
InChIKey: GYCWJRXLQZOBIM-JEFWXSHNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 751.88, ALogP 7.8, HBA 8, HBD 3, PSA 143.5, QED 0.14
Compound (SMILES): O=C(Cc1ccncc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: QIVUVRPLLRMTDC-VWLOTQADSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of H-Ras (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 432.95, ALogP 3.7, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccccc3)coc2c1
InChIKey: CDSSYLTXYXEANW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): C=CCN1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C
InChIKey: LBLDMHBSVIVJPM-UZINWLIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for inhibition of [3H]DAMGO binding from mu receptor in rat brain membranes
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): CN(CCOC(c1ccccc1)c1ccccc1)C1CCN(CCCc2ccccc2)CC1
InChIKey: SUFVPROIOBRYEK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding to dopamine transporter
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): CC(C)c1cc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)s1
InChIKey: OZYHFVJLDWNSLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.49, ALogP 4.99, HBA 3, HBD 1, PSA 60.16, QED 0.7
Compound (SMILES): CCCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CCCCC)Cc1ccc(Oc2ccccc2)cc1
InChIKey: RSNIVJRTPLVCKJ-YKKXUYLKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene Synthase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 734.89, ALogP 8.66, HBA 6, HBD 2, PSA 133.68, QED 0.09
Compound (SMILES): CCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CCCC)Cc1ccc(Oc2ccccc2)cc1
InChIKey: GNPHAOQLHRZODS-ZQWQDMLBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene Synthase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 706.84, ALogP 7.88, HBA 6, HBD 2, PSA 133.68, QED 0.11
Compound (SMILES): Cc1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1
InChIKey: DULFTXXWXGBQBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity against human 5-hydroxytryptamine 3A receptor
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 306.41, ALogP 2.8, HBA 4, HBD 1, PSA 33.09, QED 0.81
Compound (SMILES): CNC(=O)CC1CCCN(C2CCN(CCC(/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: UITMLIVWRRGLLR-DGTMVHHHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 713.53, ALogP 6.39, HBA 6, HBD 1, PSA 94.55, QED 0.2
Compound (SMILES): CCOC(=O)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(OC)c2)o1
InChIKey: DERYXFKTKLCVIV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 405.41, ALogP 4.93, HBA 8, HBD 1, PSA 99.62, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCCOc1c(OC)cc(C(=O)OCCCC[N+](C)(C)C)cc1OC.[I-]
InChIKey: KLAIUTBDDUTDKM-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 536.82, ALogP 8.21, HBA 5, HBD 0, PSA 53.99, QED 0.08
Compound (SMILES): CCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CC)Cc1ccc(Oc2ccccc2)cc1
InChIKey: WGEDCZKAVYDANK-CUPIEXAXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene Synthase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 650.73, ALogP 6.32, HBA 6, HBD 2, PSA 133.68, QED 0.16
Compound (SMILES): N[C@H](C=O)Cc1c[nH]cn1
InChIKey: VYOIELONWKIZJS-YFKPBYRVSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P06988
Assay: Binding affinity to Escherichia coli histidinol dehydrogenase
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 139.16, ALogP -0.52, HBA 3, HBD 2, PSA 71.77, QED 0.55
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4ncoc4cc3nc2-1
InChIKey: CNLKOVNJMAVUSC-NRFANRHFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Ability to inhibit calf thymus topoisomerase I when assayed in the cleavable complex formation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.37, ALogP 2.22, HBA 8, HBD 1, PSA 107.45, QED 0.44
Compound (SMILES): CCCCCCNc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: NJJHYZCOJKJHIY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 392.33, ALogP 5.64, HBA 5, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): CCCCNc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: CXRGDUPVJBJFNF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.28, ALogP 4.86, HBA 5, HBD 1, PSA 55.63, QED 0.66
Compound (SMILES): CCCN(CCC)c1[nH]c(C)nc2c(-c3c(C)cc(C)cc3C)nnc1-2
InChIKey: YPOLAVSCFHPDKK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 351.5, ALogP 4.83, HBA 4, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3c(C)cc(C)cc3C)nn(CCC)c12
InChIKey: QONTVKLGAMDQPZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 393.58, ALogP 5.76, HBA 5, HBD 0, PSA 46.84, QED 0.49
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3c(C)cc(C)cc3C)nn(C)c12
InChIKey: TWWIAVMRIQCHLP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 365.53, ALogP 4.89, HBA 5, HBD 0, PSA 46.84, QED 0.62
Compound (SMILES): CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C
InChIKey: XJLATMLVMSFZBN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 = 3592 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.51, ALogP 1.2, HBA 5, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): CC(C)C(CC(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BVOSNWUHKBINDI-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 361.4, ALogP 1.45, HBA 4, HBD 5, PSA 131.52, QED 0.36
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN(C)C)o2)ccc1-c1cnco1
InChIKey: PGIBPNJYIYEHKG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.5, ALogP 4.27, HBA 8, HBD 1, PSA 96.87, QED 0.43
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cn1
InChIKey: NXAGIDNAFCDRSJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.008-0.07
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 296.33, ALogP 3.32, HBA 5, HBD 0, PSA 53.47, QED 0.74
Compound (SMILES): COc1cc2cc(-c3ccc(N(C)C)cc3)cnc2cc1OC
InChIKey: CQRNDJJPGHSMAP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 3.99, HBA 4, HBD 0, PSA 34.59, QED 0.73
Compound (SMILES): CCCCCCCCCCOc1c(OC)cc(C(=O)OCCCC[N+](C)(C)C)cc1OC.[I-]
InChIKey: YPFMANDRDKCBDE-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 452.66, ALogP 5.87, HBA 5, HBD 0, PSA 53.99, QED 0.16
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(N)c(O)cc3nc2-1
InChIKey: ZWCXMZVHJIJWHH-FQEVSTJZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Ability to inhibit calf thymus topoisomerase I when assayed in the cleavable complex formation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.37, ALogP 1.37, HBA 8, HBD 3, PSA 127.67, QED 0.26
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
InChIKey: RPFYDENHBPRCTN-NRFANRHFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase I activity was determined in vitro by using the cleavable complex assay(calf thymus)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 392.37, ALogP 1.81, HBA 8, HBD 1, PSA 99.88, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sccc2-c2ccc(F)cc2)cc1
InChIKey: AFDMQCLJMGTNLE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 332.42, ALogP 4.62, HBA 3, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CCCCCCOc1c(OC)cc(C(=O)OCc2ccccc2C[N+](C)(C)C)cc1OC.[I-]
InChIKey: JTKZGJJIAMQERE-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 444.59, ALogP 5.23, HBA 5, HBD 0, PSA 53.99, QED 0.24
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OCO3)c2nc(-c3ccco3)nn12
InChIKey: ULSNKDYWRFKLBP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from rat cortical membrane Adenosine A1 receptor. Parenthesis indicate 95% confidence limit.
Measurement: Ki = 1841 nM (pChEMBL 5.739999771118164)
Descriptors: MW 403.4, ALogP 2.68, HBA 10, HBD 1, PSA 118.52, QED 0.48
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1
InChIKey: JBPUGFODGPKTDW-SFHVURJKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.47, ALogP 4.01, HBA 7, HBD 3, PSA 123.95, QED 0.49
Compound (SMILES): CNCC(=O)N(C)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(OC)c2)o1
InChIKey: GCXUCNABIJKMRC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 433.47, ALogP 3.93, HBA 8, HBD 2, PSA 105.66, QED 0.43
Compound (SMILES): COc1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1
InChIKey: GALAKJYLTKKOBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity against human 5-hydroxytryptamine 3A receptor
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): Fc1cc2cc(-c3ccsc3)cnc2cc1F
InChIKey: RAEOQRGQVOSWAJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 2-4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.27, ALogP 4.24, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): COc1ccc2cc(-c3ccsc3)cnc2c1
InChIKey: AOLUUEDZXBVWED-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.002-0.06
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 241.32, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): CCCCCCOc1ccc(C(=O)OCCCC[N+](C)(C)C)cc1OC.[I-]
InChIKey: POUKZZYBCODCGE-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 366.52, ALogP 4.3, HBA 4, HBD 0, PSA 44.76, QED 0.3
Compound (SMILES): CN1C(=O)C(C)(N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: KRYKJSKXDBEMED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.9, ALogP 3.35, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CN(Cc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(C)Cc1ccc(-c2ccccc2)cc1
InChIKey: XEDQHOBKNDGLRN-YDPTYEFTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene Synthase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 590.68, ALogP 5.29, HBA 4, HBD 2, PSA 115.22, QED 0.26
Compound (SMILES): CCCCn1c(=O)c2nc[nH]c2n(CC)c1=O
InChIKey: YYHGXLQGUIQFST-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AZJXZOMJEDHZHJ-PRHLXUIMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 699.51, ALogP 6.13, HBA 6, HBD 1, PSA 108.54, QED 0.21
Compound (SMILES): CNC(=O)CC1CCCN(C2CCN(CC[C@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: UITMLIVWRRGLLR-MUSODYFDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 713.53, ALogP 6.39, HBA 6, HBD 1, PSA 94.55, QED 0.2
Compound (SMILES): CNC(=O)CC1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: UITMLIVWRRGLLR-MOEMAVDJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 713.53, ALogP 6.39, HBA 6, HBD 1, PSA 94.55, QED 0.2
Compound (SMILES): O=C(O)CCNC(=O)CC(=O)NO
InChIKey: NZOCXOGCRVPZTO-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 190.16, ALogP -1.53, HBA 4, HBD 4, PSA 115.73, QED 0.24
Compound (SMILES): CC(C)C(CNO)C(=O)NCCC(=O)O
InChIKey: BXMYBDDKXCHAOE-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP -0.17, HBA 4, HBD 4, PSA 98.66, QED 0.44
Compound (SMILES): CC(C)C(CNO)C(=O)NC(CC(N)=O)C(N)=O
InChIKey: MCMPQAWRVZOBDD-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.29, ALogP -1.92, HBA 5, HBD 5, PSA 147.54, QED 0.32
Compound (SMILES): CC(C)C(CC(N)=O)C(=O)NCCC(=O)O
InChIKey: NKNDQEFUOVTSMS-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 230.26, ALogP -0.28, HBA 3, HBD 3, PSA 109.49, QED 0.56
Compound (SMILES): COc1cc2cc(C3CCCC3)cnc2cc1OC
InChIKey: BYQWDMZNUPGMNG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.1-0.5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 257.33, ALogP 3.91, HBA 3, HBD 0, PSA 31.35, QED 0.84
Compound (SMILES): COc1cc2cc(CCC3CCCCC3)cnc2cc1OC
InChIKey: HLKSYKUFDFBKPC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.3-0.5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.41, ALogP 4.76, HBA 3, HBD 0, PSA 31.35, QED 0.8
Compound (SMILES): COc1ccc(CCc2cnc3cc(OC)c(OC)cc3c2)cc1
InChIKey: DAWSFOHWCHNTMA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.2-0.8
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.39, ALogP 4.05, HBA 4, HBD 0, PSA 40.58, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CSCCN(Cc2cccc(-c3ccccc3C#N)c2)C1=O
InChIKey: ZPSWCSVTKIMSAW-NSOVKSMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 622.64, ALogP 3, HBA 7, HBD 4, PSA 169.06, QED 0.25
Compound (SMILES): COC(=O)c1cccc(CN2CCSC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(C)=O)C2=O)c1
InChIKey: NSKXUNLJOHVKGB-VXKWHMMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 579.57, ALogP 1.25, HBA 8, HBD 4, PSA 171.57, QED 0.24
Compound (SMILES): COc1ccc(C(=O)O)nc1-c1nccs1
InChIKey: LSUATYLZMONECZ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 236.25, ALogP 1.91, HBA 5, HBD 1, PSA 72.31, QED 0.88
Compound (SMILES): Cc1ccc(CN2CCN(C3C(=O)Nc4ccccc43)CC2)cc1
InChIKey: ZMGATMJPVZPSCU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 321.42, ALogP 2.81, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): CCN1C(=O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)Cc2ccccc21
InChIKey: BZWQAKCTTBOIKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CCCCCC1CCc2c(cc3c(c2O)[C@@H]2CC(C)=CC[C@H]2C(C)(C)O3)C1
InChIKey: QZNJFXSEKJPBLV-LTGQRPFBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 in rat forebrain membranes.
Measurement: Ki = 402.4 nM (pChEMBL 6.389999866485596)
Descriptors: MW 368.56, ALogP 6.69, HBA 2, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(Cl)c3cccc1c23.O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2cccc3c(Cl)ccc1c23
InChIKey: NHDORYPFBIAQEF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 805.67
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: YAYRUHPCXIPTID-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 256.26, ALogP 0.47, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): C#CCn1c(=O)c2[nH]cnc2n(C)c1=O
InChIKey: HTCXWSNPZFYUKL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 204.19, ALogP -0.94, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: WUDQVVRYXALCCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from rat cortical membrane Adenosine A1 receptor. Parenthesis indicate 95% confidence limit.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 4.14, HBA 9, HBD 1, PSA 109.29, QED 0.39
Compound (SMILES): COc1cc2cc(-c3ccc(O)cc3)cnc2cc1OC
InChIKey: GVQYSEHILFQSHO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.02-0.03
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: PMGPSJCSRZTJFV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from rat cortical membrane Adenosine A1 receptor. Parenthesis indicate 95% confidence limit.
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 465.52, ALogP 4.53, HBA 9, HBD 1, PSA 109.29, QED 0.35
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(O)c(O)c2)c2nc(-c3ccco3)nn12
InChIKey: LCNBVQXGZHCINL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from rat cortical membrane Adenosine A1 receptor. Parenthesis indicate 95% confidence limit.
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 391.39, ALogP 2.36, HBA 10, HBD 3, PSA 140.52, QED 0.39
Compound (SMILES): COc1cc(C(=O)O)nc(-c2cccn2C)c1OC
InChIKey: AEYVNBVDWSNBFA-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.26, ALogP 1.8, HBA 5, HBD 1, PSA 73.58, QED 0.91
Compound (SMILES): COc1cc(C(=O)O)nc(-c2ccsc2)c1OC
InChIKey: RIQVWSUENMZDRB-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.29, ALogP 2.53, HBA 5, HBD 1, PSA 68.65, QED 0.92
Compound (SMILES): CCN1C(=O)C(CC)(N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: UTXCMSKCFYPXAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.95, ALogP 4.13, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): COc1nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)nc2c1CCO2
InChIKey: OQVTWUJKWGKZHT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 422.44, ALogP 2.84, HBA 7, HBD 1, PSA 100, QED 0.59
Compound (SMILES): Cc1ccccc1-n1ncc2c(N/N=C/c3ccncc3)ncnc21
InChIKey: USAGZGJABNDQDU-LSHDLFTRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.37, ALogP 2.96, HBA 7, HBD 1, PSA 80.88, QED 0.46
Compound (SMILES): CN1CCN(CCCNc2c3c(nc4ccccc24)CCCCC3)CC1
InChIKey: CGXWJDRFKHUDIK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 352.53, ALogP 3.55, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): c1ccc2c(NCCCN3CCOCC3)c3c(nc2c1)CCCCC3
InChIKey: IMLBZOLBBFTJNL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 339.48, ALogP 3.64, HBA 4, HBD 1, PSA 37.39, QED 0.67
Compound (SMILES): Fc1ccc2cc(-c3ccsc3)cnc2c1
InChIKey: OQYVAKAMHRACJL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.004-0.025
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 229.28, ALogP 4.1, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JMBOHNIWYYCZCP-ZSJGZSGZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 769.6, ALogP 6.5, HBA 7, HBD 0, PSA 94.99, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AZJXZOMJEDHZHJ-DMFHDPHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 699.51, ALogP 6.13, HBA 6, HBD 1, PSA 108.54, QED 0.21
Compound (SMILES): Nc1nc2c(cnn2Cc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: ALPXBFYOHXHXPE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from rat cortical membrane Adenosine A1 receptor. Parenthesis indicate 95% confidence limit.
Measurement: Ki = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 437.46, ALogP 3.94, HBA 9, HBD 1, PSA 109.29, QED 0.42
Compound (SMILES): CC(C)C(CC(=O)NOCc1ccccc1)C(=O)NC(CC(N)=O)C(N)=O
InChIKey: SIHMPWNVZDRYQS-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP -0.26, HBA 5, HBD 4, PSA 153.61, QED 0.39
Compound (SMILES): CCCCCCOc1c(OC)cc(C(=O)OCCCC[n+]2ccsc2)cc1OC.[Cl-]
InChIKey: XRZNSHWNUNFJBC-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.57, ALogP 4.65, HBA 6, HBD 0, PSA 57.87, QED 0.25
Compound (SMILES): CN1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIKey: MMVLVRLMGLVJPZ-SANMLTNESA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 531.93, ALogP 4.56, HBA 4, HBD 0, PSA 39.68, QED 0.58
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIKey: YNTPLRZYABBXGF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Farnesyl protein transferase
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 603.74, ALogP 5.66, HBA 3, HBD 0, PSA 60.14, QED 0.28
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O
InChIKey: AFFACDSDWPAZOM-XUTVFYLZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Compound was tested for its inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 229.3, ALogP 0.63, HBA 3, HBD 2, PSA 57.61, QED 0.7
Compound (SMILES): C(=N/Nc1ncnc2c1cnn2-c1cccc(NCC2CC2)c1)\c1ccncc1
InChIKey: IXHJCEGFLJGSFI-RPPGKUMJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.45, ALogP 3.48, HBA 8, HBD 2, PSA 92.91, QED 0.37
Compound (SMILES): COc1ccc(C(=O)O)nc1-c1csc(CCc2ccccc2)n1
InChIKey: AMVSIIQHRCLUDJ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 340.4, ALogP 3.7, HBA 5, HBD 1, PSA 72.31, QED 0.74
Compound (SMILES): O=C(O)CNC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: OXNMYKZGCPQOBX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 312.32, ALogP 1.68, HBA 3, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43CS)C1CCC2=O
InChIKey: KNNWZTLIWIMQIQ-CXOXHQNKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for formation of reversible enzyme-ligand complexes with human placental aromatase (PL2)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 318.48, ALogP 4, HBA 3, HBD 1, PSA 34.14, QED 0.74
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43S)C1CCC2=O
InChIKey: JMKDGYUTWXJJDH-VKLUZWIXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity(KI) for formation of reversible enzyme-ligand complex with human placental aromatase (PL2)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 304.46, ALogP 3.75, HBA 3, HBD 1, PSA 34.14, QED 0.69
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3ccc(Cl)cc3C)n(C)nc12
InChIKey: XXOSKRAGKXCEHR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.92, ALogP 4.93, HBA 5, HBD 0, PSA 46.84, QED 0.62
Compound (SMILES): CN(C)CCCNc1c2c(nc3ccccc13)CCCCC2
InChIKey: MSNSHZJXNNLNOS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 297.45, ALogP 3.87, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): CCCCCCOc1c(OC)cc(C(=O)OCCCC[n+]2ccccc2)cc1OC.[I-]
InChIKey: BFEBCOPQIBLELO-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 416.54, ALogP 4.59, HBA 5, HBD 0, PSA 57.87, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CSCCN(Cc2cccc(OC(F)(F)F)c2)C1=O
InChIKey: YWRYENXEGWQNML-SFTDATJTSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 605.53, ALogP 2.36, HBA 7, HBD 4, PSA 154.5, QED 0.3