lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCN1C(=O)C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]1C(C)(C)C
InChIKey: YOSPERAPDJGUCZ-HXUWFJFHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.64, ALogP 3.21, HBA 7, HBD 3, PSA 132.88, QED 0.55
Compound (SMILES): CC1=C(C2=C(O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O
InChIKey: ZYDROKLLHXOYDI-HSZRJFAPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.65, ALogP 3.9, HBA 7, HBD 3, PSA 132.88, QED 0.52
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=C(C#N)S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1
InChIKey: LXPXLWUKEJRIDR-HSZRJFAPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 560.63, ALogP 3.4, HBA 8, HBD 3, PSA 156.67, QED 0.5
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1cn(C2CCC2)cn1
InChIKey: DBDLWYCQSVIKRY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK3 beta Activity Measured in Biochemical System Using Microfluidics - 2046-10_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 305.38, ALogP 3.94, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1C[C@@H](n2cnc(NC(=O)Cc3cccc4ccccc34)c2)C1
InChIKey: OEPMKSHSBUZDIB-HDICACEKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 expressed in CHO cells after 2 hrs by whole cell assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.43, ALogP 3.06, HBA 4, HBD 2, PSA 76.02, QED 0.73
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3ccccc3F)C(=O)C(C)(C)C)cc1C2
InChIKey: NGFGAGGEIHNIOT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.54, ALogP 2.86, HBA 4, HBD 2, PSA 98.82, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(CN)cc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: AJQCGECQIDFIDE-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 491.49, ALogP 5.54, HBA 6, HBD 3, PSA 120.69, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(O)cc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: HITMUBIYWGPIML-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 478.45, ALogP 5.78, HBA 6, HBD 3, PSA 114.9, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(N)cc(-c4cccc(CN)c4)c3)c(F)c(N3CCC(N(C)C)C3)c2F)c1
InChIKey: QBCOMEKKPNBIQB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 589.64, ALogP 5.8, HBA 8, HBD 3, PSA 127.17, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(F)ccc(C)c3F)cc2N)cc1
InChIKey: URHRILRJEUPNTF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 423.4, ALogP 2.52, HBA 8, HBD 1, PSA 113.51, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cc(F)ccc3F)cc2N)cc1
InChIKey: PILWSPLKSVFDHN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 409.37, ALogP 2.21, HBA 8, HBD 1, PSA 113.51, QED 0.64
Compound (SMILES): COc1ccc(Cn2nc(C)cc2CC(=O)c2ccccc2)cc1
InChIKey: YHIFOZYVTQYFMW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 3.67, HBA 4, HBD 0, PSA 44.12, QED 0.65
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccccc1
InChIKey: ALABQWJNSWBAKG-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.63, ALogP 3.37, HBA 7, HBD 3, PSA 132.88, QED 0.55
Compound (SMILES): CC(=O)C1=C(C2=C(O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O
InChIKey: DDFAVCBHBAQXSK-XMMPIXPASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 577.66, ALogP 3.47, HBA 8, HBD 3, PSA 149.95, QED 0.47
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3cc(F)cc(F)c3)C(=O)C(C)(C)C)cc1C2
InChIKey: MTTYNNZFOQAXKJ-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 498.53, ALogP 3, HBA 4, HBD 2, PSA 98.82, QED 0.62
Compound (SMILES): CNc1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cc(N(C)C)ccc2C(=O)O)c1F
InChIKey: AZHDSUBGWFZIMX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 520.54, ALogP 5.88, HBA 7, HBD 3, PSA 109.94, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1
InChIKey: FQICFDBMQBCJDT-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.39, ALogP 1.93, HBA 8, HBD 1, PSA 113.51, QED 0.68
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1
InChIKey: RGXRFMDVMGSEIH-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 535.62, ALogP 3.51, HBA 7, HBD 3, PSA 132.88, QED 0.53
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=C(C(N)=O)S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1
InChIKey: KAKLCRCRDLSNTP-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.64, ALogP 2.36, HBA 8, HBD 4, PSA 175.97, QED 0.4
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3cccc(F)c3)C(=O)C(C)(C)C)cc1C2
InChIKey: APDYHSALSWFQFE-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.54, ALogP 2.86, HBA 4, HBD 2, PSA 98.82, QED 0.64
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3cc(F)cc(Cl)c3)C(=O)C(C)(C)C)cc1C2
InChIKey: XULYBQSTNDQXHG-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 514.99, ALogP 3.51, HBA 4, HBD 2, PSA 98.82, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)O)c1Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F
InChIKey: WFXPSBJCVHWABK-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 462.45, ALogP 6.08, HBA 5, HBD 2, PSA 94.67, QED 0.35
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)c(Cl)c1
InChIKey: LRWXMBVWGHQXJC-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 570.06, ALogP 4.16, HBA 7, HBD 3, PSA 132.88, QED 0.49
Compound (SMILES): COc1cccc([C@]2(O)CCCC[C@H]2CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)c1
InChIKey: POJMJIIKSJRQPV-UBMARQKXSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 532.08, ALogP 3.84, HBA 7, HBD 3, PSA 106.28, QED 0.44
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3ccc(F)cc3)C(=O)C(C)(C)C)cc1C2
InChIKey: ZXDVAQKOPNOMPN-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 480.54, ALogP 2.86, HBA 4, HBD 2, PSA 98.82, QED 0.64
Compound (SMILES): CC(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: BAURQNHXTWBIAA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 490.51, ALogP 6.89, HBA 5, HBD 2, PSA 94.67, QED 0.28
Compound (SMILES): Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1
InChIKey: GUZMAFFEUZOWIP-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 1353 nM (pChEMBL 5.869999885559082)
Descriptors: MW 255.28, ALogP 2.32, HBA 5, HBD 0, PSA 67.91, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3sccc3C)cc2N)cc1
InChIKey: LTPPALFFIWRDLV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.45, ALogP 2.3, HBA 9, HBD 1, PSA 113.51, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(F)c(F)c(C)c(F)c3F)cc2N)cc1
InChIKey: RTWWLGRRJYBPHZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 10690 nM (pChEMBL 4.96999979019165)
Descriptors: MW 459.38, ALogP 2.79, HBA 8, HBD 1, PSA 113.51, QED 0.35
Compound (SMILES): COc1ccc(Cn2nc(C)cc2CC(=O)c2c(F)cccc2F)cc1
InChIKey: HEVRXIDXFLRVDO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 356.37, ALogP 3.95, HBA 4, HBD 0, PSA 44.12, QED 0.63
Compound (SMILES): COc1ccc(Cn2nc(C)cc2CC(=O)c2ccccc2F)cc1
InChIKey: OSDUMEAGZPCNAK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 338.38, ALogP 3.81, HBA 4, HBD 0, PSA 44.12, QED 0.64
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1cn([C@H]2C[C@@H](NC(=O)c3cccnc3)C2)cn1
InChIKey: KAMWROHYXYCDLF-OYRHEFFESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 expressed in CHO cells after 2 hrs by whole cell assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.49, ALogP 3.75, HBA 5, HBD 2, PSA 88.91, QED 0.49
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1cn([C@H]2C[C@@H](NC(=O)c3ccccn3)C2)cn1
InChIKey: NPXTWLXCVUMFMN-BGYRXZFFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 expressed in CHO cells after 2 hrs by whole cell assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.49, ALogP 3.75, HBA 5, HBD 2, PSA 88.91, QED 0.49
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(C[C@@H]2CCCC[C@@]2(O)c2cccc(O)c2)C[C@H]1OC
InChIKey: SOEFWQWHKHCTLH-YUXJLSHCSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 518.05, ALogP 3.53, HBA 7, HBD 4, PSA 117.28, QED 0.41
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3cccc(Cl)c3)C(=O)C(C)(C)C)cc1C2
InChIKey: IBIHYZWSUPCASV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 497, ALogP 3.37, HBA 4, HBD 2, PSA 98.82, QED 0.62
Compound (SMILES): Cc1cccc(CN(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)NC(=O)N2C)C(=O)C(C)(C)C)c1
InChIKey: MFSKXJKTBJSIFM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.58, ALogP 3.03, HBA 4, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3cc(Cl)cc(Cl)c3)C(=O)C(C)(C)C)cc1C2
InChIKey: YGEIGJIGEZGYQV-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 531.44, ALogP 4.03, HBA 4, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N(C)C)c2F)c1
InChIKey: CJHGABDCRZMJQV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 534.56, ALogP 5.9, HBA 7, HBD 2, PSA 101.15, QED 0.27
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N3CCOCC3)c2F)c1
InChIKey: LLWGJNVDAOETRN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 576.6, ALogP 5.67, HBA 8, HBD 2, PSA 110.38, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N3CCNCC3)c2F)c1
InChIKey: VIWAMLXNVNUQII-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 575.62, ALogP 5.24, HBA 8, HBD 3, PSA 113.18, QED 0.25
Compound (SMILES): CN(C)CCN(C)c1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cc(N(C)C)ccc2C(=O)O)c1F
InChIKey: UYOZPCXLATVAGV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 591.66, ALogP 5.83, HBA 8, HBD 2, PSA 104.39, QED 0.21
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N3CCC(N(C)C)C3)c2F)c1
InChIKey: WIFBOPRNBMRLLS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 603.67, ALogP 5.97, HBA 8, HBD 2, PSA 104.39, QED 0.23
Compound (SMILES): NCc1cccc(-c2cccc(Oc3nc(Oc4ccccc4C(=O)O)c(F)cc3F)c2)c1
InChIKey: WPRNQUHXHQVUKI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 448.43, ALogP 5.77, HBA 5, HBD 2, PSA 94.67, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(F)cccc3F)cc2N)cc1
InChIKey: BZQZBWXTHFSAGP-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 409.37, ALogP 2.21, HBA 8, HBD 1, PSA 113.51, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(F)ccc(F)c3F)cc2N)cc1
InChIKey: ZWPKSEAXXCWKMM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 427.36, ALogP 2.35, HBA 8, HBD 1, PSA 113.51, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(F)c(F)c3F)cc2N)cc1
InChIKey: XBTKCVMFNWQOEA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 11920 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.36, ALogP 2.35, HBA 8, HBD 1, PSA 113.51, QED 0.49
Compound (SMILES): COc1ccc(Cn2nc(C)cc2/C=C/c2c(F)cccc2F)cc1
InChIKey: PNSDDCHNJSJNKV-DHZHZOJOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 340.37, ALogP 4.7, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Cc1cc(CN2C(=O)C(C3=CS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]2C(C)(C)C)ccc1F
InChIKey: XXQOBDSNGHCQOE-HSZRJFAPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 549.65, ALogP 3.82, HBA 7, HBD 3, PSA 132.88, QED 0.52
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1cn([C@H]2C[C@@H](NC(=O)c3cccc(Cl)n3)C2)cn1
InChIKey: HQUWRDCCNSLORW-KDURUIRLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 expressed in CHO cells after 2 hrs by whole cell assay
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 459.94, ALogP 4.4, HBA 5, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): COc1cccc([C@@]2(O)CCCC[C@@H]2CN2CC[C@@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@@H](OC)C2)c1
InChIKey: POJMJIIKSJRQPV-JQKXIHIISA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 532.08, ALogP 3.84, HBA 7, HBD 3, PSA 106.28, QED 0.44
Compound (SMILES): C[C@@H](c1ccccc1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)NC(=O)N1C)C(=O)C(C)(C)C
InChIKey: OXLJPUYTPSHXLV-SOKVYYICSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 476.58, ALogP 3.28, HBA 4, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): C[C@H](c1ccccc1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)NC(=O)N1C)C(=O)C(C)(C)C
InChIKey: OXLJPUYTPSHXLV-CRYYWNKWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 476.58, ALogP 3.28, HBA 4, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): NCc1cccc(-c2cccc(Oc3nc(Oc4cccc(C(=O)O)c4)c(F)cc3F)c2)c1
InChIKey: BXEDZMLKEOCTRU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.43, ALogP 5.77, HBA 5, HBD 2, PSA 94.67, QED 0.37
Compound (SMILES): NCc1cccc(-c2cccc(Oc3nc(Oc4ccc(C(=O)O)cc4)c(F)cc3F)c2)c1
InChIKey: SXFOTLOMZVLICU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.43, ALogP 5.77, HBA 5, HBD 2, PSA 94.67, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cc(F)c(F)cc3F)cc2N)cc1
InChIKey: YVTKQSPVMZQABA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 26180 nM (pChEMBL 4.579999923706055)
Descriptors: MW 427.36, ALogP 2.35, HBA 8, HBD 1, PSA 113.51, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccc(C(F)(F)F)c3F)cc2N)cc1
InChIKey: TVJJKHJSZNPQEI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 45490 nM (pChEMBL 4.340000152587891)
Descriptors: MW 459.38, ALogP 3.09, HBA 8, HBD 1, PSA 113.51, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)n(-c2ccccc2)n1
InChIKey: USIZHCMJRHPTGY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.33, ALogP 3.43, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(C)cc2NC(=O)c2ccccc2)cc1
InChIKey: BMXTUKUSFSQMAA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 371.42, ALogP 2.69, HBA 6, HBD 1, PSA 90.29, QED 0.74
Compound (SMILES): N=C(N)c1ccc2cc(-c3ccc(Oc4ccc(/C(N)=N/CCCNc5ccnc6cc(Cl)ccc56)cc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIKey: AQVGOPJLJRUDLZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 588.12, ALogP 7.32, HBA 5, HBD 5, PSA 138.19, QED 0.06
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(/C(N)=N/CCCNc5ccnc6cc(Cl)ccc56)cc4[nH]3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: UNBUOQKHRJYOOS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 588.12, ALogP 7.32, HBA 5, HBD 5, PSA 138.19, QED 0.06
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)cc(F)c3N2)C(=O)N1Cc1ccc(F)cc1
InChIKey: MNAKAWGFQQELHQ-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 553.61, ALogP 3.65, HBA 7, HBD 3, PSA 132.88, QED 0.51
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)NC(=O)N1C)C(=O)C(C)(C)C
InChIKey: FANGZAFTWQLKPE-RXAIFQJESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 512.56, ALogP 3.56, HBA 4, HBD 2, PSA 98.82, QED 0.6
Compound (SMILES): NCc1cccc(-c2cccc(Oc3nc(Oc4ccccc4CC(=O)O)c(F)cc3F)c2)c1
InChIKey: IOJQTBPIFJZYIY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 462.45, ALogP 5.7, HBA 5, HBD 2, PSA 94.67, QED 0.35
Compound (SMILES): NCc1cccc(-c2cccc(Oc3nc(Oc4ccccc4CCC(=O)O)c(F)cc3F)c2)c1
InChIKey: OGNCUWBENZJMOV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.48, ALogP 6.09, HBA 5, HBD 2, PSA 94.67, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3sccc3Cl)cc2N)cc1
InChIKey: RSQJHEYIINSNTL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 413.86, ALogP 2.65, HBA 9, HBD 1, PSA 113.51, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(F)cc(F)cc3F)cc2N)cc1
InChIKey: GOQGGPPJRFDHSO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 427.36, ALogP 2.35, HBA 8, HBD 1, PSA 113.51, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc(NC(=O)Cc4cccc5ccccc45)c3)C2)n1
InChIKey: WESLFWSZUGLONY-OYRHEFFESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 expressed in CHO cells after 2 hrs by whole cell assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.52, ALogP 4.05, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): COc1cccc([C@]2(O)CCCC[C@H]2CN2CC[C@@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@@H](OC)C2)c1
InChIKey: POJMJIIKSJRQPV-QZOFJNMOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 532.08, ALogP 3.84, HBA 7, HBD 3, PSA 106.28, QED 0.44
Compound (SMILES): CC1(C)CC[C@@H](c2c(F)cccc2F)N(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)Nc3ncccc32)C1=O
InChIKey: UWBXRAVIBQMGMK-JHOBJCJYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 530.58, ALogP 4.68, HBA 4, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(F)cc3F)cc2N)cc1
InChIKey: FAFMRZOZBNXFQT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 409.37, ALogP 2.21, HBA 8, HBD 1, PSA 113.51, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(Cl)cccc3Cl)cc2N)cc1
InChIKey: IHTLEMWKWORABB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.28, ALogP 3.24, HBA 8, HBD 1, PSA 113.51, QED 0.6
Compound (SMILES): CCCCN1CCC[C@]2(C1)O[C@@H](OC)Cc1ccccc12
InChIKey: RAQDULZLQRNSQF-QZTJIDSGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 289.42, ALogP 3.32, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCCCN1CCC[C@]2(C1)O[C@H](OC)Cc1ccccc12
InChIKey: RAQDULZLQRNSQF-ZWKOTPCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 289.42, ALogP 3.32, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c1
InChIKey: YSEUIWUKCXXQGI-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.86, ALogP 4.06, HBA 4, HBD 1, PSA 76.13, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1
InChIKey: ARONLZPGCPIMGW-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.86, ALogP 4.06, HBA 4, HBD 1, PSA 76.13, QED 0.73
Compound (SMILES): O=CC1CNCCN1c1ccc(=O)n(CCOc2ccccc2Cl)n1
InChIKey: CYWXQAIIGTWSDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 9980 nM (pChEMBL 5.000999927520752)
Descriptors: MW 362.82, ALogP 0.95, HBA 7, HBD 1, PSA 76.46, QED 0.77
Compound (SMILES): COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1
InChIKey: GTEXBOVBADJOQH-FWEMWIAWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.27, ALogP 2.27, HBA 5, HBD 0, PSA 53.99, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc(S(C)(=O)=O)cc2)c2c(N)c(C(N)=O)sc2n1
InChIKey: ONJBPNNGGRNSAX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 361.45, ALogP 2.36, HBA 6, HBD 2, PSA 116.14, QED 0.74
Compound (SMILES): CCCc1cc(N2CCN(C)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: XSVMYNXJLLCOBL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 333.46, ALogP 1.68, HBA 6, HBD 2, PSA 88.48, QED 0.89
Compound (SMILES): CCC(=O)CCCSC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HECBRMPKGMWNPZ-ZHBFVTLJSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 585.77, ALogP 2.61, HBA 6, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2cc3ccccn3n2)c1
InChIKey: OFYSCZLGXWEMMT-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 430.82, ALogP 5.63, HBA 4, HBD 1, PSA 59.29, QED 0.46
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-n2cc3ccccc3n2)c1
InChIKey: RZZXUMDRABBGCT-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.82, ALogP 5.65, HBA 4, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): C[C@H]1CN(c2ccc(=O)n(CCOc3ccccc3Cl)n2)CCN1
InChIKey: XVHWENPUOOAJNK-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.83, ALogP 1.77, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): C[C@H](COc1ccccc1Cl)n1nc(N2CCNCC2)ccc1=O
InChIKey: CANDRMATFQVMGD-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 1920 nM (pChEMBL 5.7170000076293945)
Descriptors: MW 348.83, ALogP 1.95, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): Cc1cc(-c2ccc(O)cc2)c2c(N)c(C(N)=O)sc2n1
InChIKey: ISERUATXGAEFCC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.36, ALogP 2.66, HBA 5, HBD 3, PSA 102.23, QED 0.68
Compound (SMILES): Cc1cc(OCCO)nc2sc(C(N)=O)c(N)c12
InChIKey: NSNCFNCWEPXYRJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 267.31, ALogP 0.66, HBA 6, HBD 3, PSA 111.46, QED 0.75
Compound (SMILES): Cc1cc(OCCCO)nc2sc(C(N)=O)c(N)c12
InChIKey: OQRVBFKENCOJQG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 281.34, ALogP 1.05, HBA 6, HBD 3, PSA 111.46, QED 0.71
Compound (SMILES): Cc1cc(NCCO)nc2sc(C(N)=O)c(N)c12
InChIKey: SIKAHLRXXSIJRZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 266.33, ALogP 0.69, HBA 6, HBD 4, PSA 114.26, QED 0.65
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNC4CCCCC4)ccc3o2)ccc2[nH]ccc12
InChIKey: QZIHHXYMIRLTTO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 475.6, ALogP 7.32, HBA 5, HBD 3, PSA 89.67, QED 0.24
Compound (SMILES): CCNNc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: ZYRIOBKOTABVBV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 318.33, ALogP 0.37, HBA 7, HBD 4, PSA 110.77, QED 0.35
Compound (SMILES): CCCC(=O)/C=C/C1=C(O)C(=O)c2cc(O)c(O)cc2C1=O
InChIKey: OLFBLDMRYIIOJS-SNAWJCMRSA-N
Target: Transcription factor HES-1 (SINGLE PROTEIN), Mus musculus
UniProt: P35428
Assay: Inhibition of Cy3-labeled mouse recombinant Hes1 (3-281) dimer formation expressed in Escherichia coli by microplate-based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 302.28, ALogP 2.21, HBA 6, HBD 3, PSA 111.9, QED 0.58
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2cc3ccccn3c2)c1
InChIKey: OXLXRIQAZIQOJC-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 429.83, ALogP 6.23, HBA 3, HBD 1, PSA 46.4, QED 0.42
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2cn3ccsc3n2)c1
InChIKey: VFYKVHFFNGGOIO-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.85, ALogP 5.69, HBA 5, HBD 1, PSA 59.29, QED 0.45
Compound (SMILES): C[C@@H](COc1ccccc1Cl)n1nc(N2CCNCC2)ccc1=O
InChIKey: CANDRMATFQVMGD-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.83, ALogP 1.95, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): C[C@H](Cn1nc(N2CCNCC2)ccc1=O)Oc1ccccc1Cl
InChIKey: VGKMQFZWILHUCE-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 348.83, ALogP 1.77, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): C[C@@H](Cn1nc(N2CCNCC2)ccc1=O)Oc1ccccc1Cl
InChIKey: VGKMQFZWILHUCE-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 348.83, ALogP 1.77, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): Cc1cc(OCCN)nc2sc(C(N)=O)c(N)c12
InChIKey: AJTFMFKDVIABDI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 266.33, ALogP 0.62, HBA 6, HBD 3, PSA 117.25, QED 0.75
Compound (SMILES): Cc1cc(OCCCN)nc2sc(C(N)=O)c(N)c12
InChIKey: PXPBHDAJJCNIIV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.35, ALogP 1.01, HBA 6, HBD 3, PSA 117.25, QED 0.71
Compound (SMILES): Cc1cc(N2CCCCC2)nc2sc(C(N)=O)c(N)c12
InChIKey: KVDYSDFTDXNFFV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 290.39, ALogP 2.28, HBA 5, HBD 2, PSA 85.24, QED 0.89
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3ccccc3s2)ccc2[nH]ccc12
InChIKey: ASDRIDGWWRNUHE-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.48, ALogP 6.37, HBA 4, HBD 2, PSA 64.5, QED 0.38
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCCCC4)ccc3o2)ccc2[nH]ccc12
InChIKey: ATTAVUMAVKBGLW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 461.57, ALogP 6.89, HBA 5, HBD 2, PSA 80.88, QED 0.3
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN(C)C)ccc3o2)ccc2[nH]ccc12
InChIKey: SPKAGPPMKYJUPF-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 421.5, ALogP 5.96, HBA 5, HBD 2, PSA 80.88, QED 0.37
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNCCO)ccc3o2)ccc2[nH]ccc12
InChIKey: HOTMBRBDTHIOMH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.5, ALogP 4.98, HBA 6, HBD 4, PSA 109.9, QED 0.27
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNCCCO)ccc3o2)ccc2[nH]ccc12
InChIKey: IWPNPNGPAZFVCZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 451.53, ALogP 5.37, HBA 6, HBD 4, PSA 109.9, QED 0.24
Compound (SMILES): CCC(=O)CCSC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KTKIVEVHKYCBPT-IYNDAXALSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.74, ALogP 2.22, HBA 6, HBD 5, PSA 149.26, QED 0.28
Compound (SMILES): CCN(CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: OXXWFUQKMJSKBO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin)
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 346.39, ALogP 1.1, HBA 7, HBD 3, PSA 101.98, QED 0.39
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: JFUHNKVQYREKOQ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 433.82, ALogP 5.57, HBA 3, HBD 2, PSA 71.09, QED 0.56
Compound (SMILES): Cc1cnc(-c2cc(NC(=O)c3ccc(C(F)(F)F)nc3C)ccc2Cl)[nH]1
InChIKey: VBFXGGOZUGJMHQ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 394.78, ALogP 5.01, HBA 3, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): O=c1ccc(N2CCNCC2)nn1CCOc1ccc(Cl)cc1
InChIKey: BAIXARSGVJNRBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.81, ALogP 1.39, HBA 6, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): Cc1cc(N2CCOCC2)nc2sc(C(N)=O)c(N)c12
InChIKey: FVKUOJZYVICQNN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.36, ALogP 1.12, HBA 6, HBD 2, PSA 94.47, QED 0.86
Compound (SMILES): Cc1cc(N2CCCC(O)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: OARXYRYGLSCCJE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 306.39, ALogP 1.25, HBA 6, HBD 3, PSA 105.47, QED 0.77
Compound (SMILES): Cc1cc(N2CCC(O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: QRXNBBOOEBZCMM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 306.39, ALogP 1.25, HBA 6, HBD 3, PSA 105.47, QED 0.77
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCCC4)ccc3o2)ccc2[nH]ccc12
InChIKey: USYSUTGHQKSLCI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 447.54, ALogP 6.5, HBA 5, HBD 2, PSA 80.88, QED 0.32
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCOCC4)ccc3o2)ccc2[nH]ccc12
InChIKey: GTWLYEVXNCSGBU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.54, ALogP 5.73, HBA 6, HBD 2, PSA 90.11, QED 0.35
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNCC(O)CO)ccc3o2)ccc2[nH]ccc12
InChIKey: XYKVGXVSUAFNLB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 467.53, ALogP 4.34, HBA 7, HBD 5, PSA 130.13, QED 0.23
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CSCCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: HBPIRFOTRWYEMS-DBXVSBKESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 559.69, ALogP 1.33, HBA 6, HBD 6, PSA 169.49, QED 0.25
Compound (SMILES): CCCCCCN1CCC[C@]2(C1)O[C@@H](OC)Cc1ccccc12
InChIKey: PDZIFOILZWGZSR-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.47, ALogP 4.1, HBA 3, HBD 0, PSA 21.7, QED 0.74