lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(F)cc4)nn3)[C@H]2S1(=O)=O
InChIKey: QSGHUBRFRCSOPB-VNHYZAJKSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: In vitro inhibitory concentration against TEM-1 enzyme
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.41, ALogP 0.39, HBA 7, HBD 1, PSA 122.46, QED 0.73
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(N)cc4)nn3)[C@H]2S1(=O)=O
InChIKey: QEYUTORLTFVDOI-VNHYZAJKSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: In vitro inhibitory concentration against TEM-1 enzyme
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.44, ALogP -0.16, HBA 8, HBD 2, PSA 148.48, QED 0.53
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(CC(N)Cc4ccc(O)cc4)nn3)[C@H]2S1(=O)=O
InChIKey: NRHINWWLSKCJNI-NZHQHIMKSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: In vitro inhibitory concentration against TEM-1 enzyme
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 463.52, ALogP -0.46, HBA 9, HBD 3, PSA 168.71, QED 0.46
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: WHOOZDLAJIKMBZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.52, ALogP 3.65, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCN)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: UQHKJRCFSLMWIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding affinity to non phosphorylated PIM1
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.47, ALogP 3.05, HBA 5, HBD 2, PSA 82.05, QED 0.51
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccccc4)nn3)[C@H]2S1(=O)=O
InChIKey: JLLMLHDLOMWYNZ-VNHYZAJKSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: In vitro inhibitory concentration against TEM-1 enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.42, ALogP 0.25, HBA 7, HBD 1, PSA 122.46, QED 0.74
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)C(C/C=C/C#N)[C@@H]2S1(=O)=O
InChIKey: HXCNDHVLZREMRV-QYJMCNQRSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: In vitro inhibitory concentration against TEM-1 enzyme
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 298.32, ALogP -0.1, HBA 5, HBD 1, PSA 115.54, QED 0.57
Compound (SMILES): COC(=O)/C=C/CC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12
InChIKey: WHIIGHHQWOXKEP-KWLOKCHISA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: In vitro inhibitory concentration against TEM-1 enzyme
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.35, ALogP -0.45, HBA 6, HBD 1, PSA 118.05, QED 0.42
Compound (SMILES): COc1ccc(-c2c(-c3ccccn3)nc3n2CCC3)cc1
InChIKey: WOBKXRJWEJOYSB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Activin like receptor kinase 5, TGF beta type I receptor
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 291.35, ALogP 3.57, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): CCc1cc2c(Sc3nnc(N)s3)ncnc2s1
InChIKey: AUPONMVZYSWRCP-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 295.42, ALogP 2.84, HBA 8, HBD 1, PSA 77.58, QED 0.75
Compound (SMILES): CCc1cc2c(O)ncnc2s1
InChIKey: GXZAQJCUXCKYKB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 180.23, ALogP 1.96, HBA 4, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): C1=C(c2ccccc2)CCNC1
InChIKey: OMPXTQYWYRWWPH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 159.23, ALogP 2.06, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1
InChIKey: LKZOWZZOQPWIFO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Activin like receptor kinase 5, TGF beta type I receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 385.38, ALogP 4.23, HBA 5, HBD 2, PSA 97.33, QED 0.55
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): c1ccc(-c2nc3n(c2-c2ccc4c(c2)OCO4)CCC3)nc1
InChIKey: MUYFXUIFVHSJSW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Activin like receptor kinase 5, TGF beta type I receptor
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 305.34, ALogP 3.29, HBA 5, HBD 0, PSA 49.17, QED 0.73
Compound (SMILES): Fc1ccc(-c2c(-c3ccccn3)nc3n2CCS3)cc1
InChIKey: SNCRNESYWIOWPY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Activin like receptor kinase 5, TGF beta type I receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.36, ALogP 3.86, HBA 4, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Fc1ccc(-c2c(-c3ccccn3)nc3n2CCC3)cc1
InChIKey: QRDCJBZLKGOQNO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Activin like receptor kinase 5, TGF beta type I receptor
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 279.32, ALogP 3.7, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Fc1ccc(-c2c(-c3ccncc3)nc3n2CCS3)cc1
InChIKey: GLHFDXWSDZWRNN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Activin like receptor kinase 5, TGF beta type I receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.36, ALogP 3.86, HBA 4, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Fc1ccc(-c2c(-c3cccnc3)nc3n2CCC3)cc1
InChIKey: NGUFJMKCHCGHMC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Activin like receptor kinase 5, TGF beta type I receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.32, ALogP 3.7, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CCc1cc2c(Cl)ncnc2s1
InChIKey: IYTRSBKGPIDYHI-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 198.68, ALogP 2.91, HBA 3, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): CCc1cc2c(Sc3nnc(C)s3)ncnc2s1
InChIKey: VDRMYOGBNZKFRX-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.43, ALogP 3.56, HBA 7, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): CCc1cc2c(Nc3nnc(C)s3)ncnc2s1
InChIKey: BDGZXAUQGBHBST-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 277.38, ALogP 3.16, HBA 7, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: QQGWEXFLMJGCAL-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.41, ALogP 3.85, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): Cc1ccc(Sc2ccnc3sc(C(N)=O)cc23)cc1
InChIKey: HCCGGYAWTMIWTN-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.41, ALogP 3.85, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): COc1ccc2sc(C(N)=O)c(OC(C)C)c2c1
InChIKey: YNXSDBVUOOEWIK-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 265.33, ALogP 2.8, HBA 4, HBD 1, PSA 61.55, QED 0.92
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccccn3)[nH]2)cc1
InChIKey: RQQBMRHOBFJBAW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Activin like receptor kinase 5, TGF beta type I receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 359.36, ALogP 4.64, HBA 3, HBD 2, PSA 78.87, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1
InChIKey: ULAVWFANALBEHR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Activin like receptor kinase 5, TGF beta type I receptor
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 366.38, ALogP 4.41, HBA 5, HBD 1, PSA 83.82, QED 0.58
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: FHYUGAJXYORMHI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Activin like receptor kinase 5, TGF beta type I receptor
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 384.4, ALogP 3.63, HBA 5, HBD 2, PSA 103.12, QED 0.56
Compound (SMILES): OCc1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: OXDOLEPGFYPERU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Activin like receptor kinase 5, TGF beta type I receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 371.4, ALogP 4.03, HBA 5, HBD 2, PSA 80.26, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: LPNSUJMINOXWJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.36, ALogP 4.64, HBA 3, HBD 2, PSA 78.87, QED 0.56
Compound (SMILES): Cc1ccc(Sc2cncc3sc(CO)cc23)cc1
InChIKey: WJRCKUZHLDRTKL-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 287.41, ALogP 4.25, HBA 4, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Sc2cncc3sc(C(N)=O)cc23)c1
InChIKey: FCRPXNKUUDMUOF-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 314.44, ALogP 4.16, HBA 4, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1C
InChIKey: CHZNMKYYVJKVAE-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 314.44, ALogP 4.16, HBA 4, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): Cc1cccc(Sc2cncc3sc(C(N)=O)cc23)c1
InChIKey: UACRFIVYIWIGPW-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 300.41, ALogP 3.85, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): Cc1ccccc1Sc1cncc2sc(C(N)=O)cc12
InChIKey: UKYJEJDOFBKSDL-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 300.41, ALogP 3.85, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): NC(=O)c1cc2c(Sc3ccccc3)cncc2s1
InChIKey: ZNHBQYSWUBQOHO-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 286.38, ALogP 3.55, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): Cc1ccc(Sc2cncc3sc(/C=N/OCC(=O)O)cc23)cc1
InChIKey: JBRKJDSSPYHLAV-FBCYGCLPSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 358.44, ALogP 4.19, HBA 6, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): Cc1ccc(Sc2cncc3sc(/C=N/OCc4ccccc4)cc23)cc1
InChIKey: KWCKGBDQLUCVPZ-WYMPLXKRSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 390.53, ALogP 6.31, HBA 5, HBD 0, PSA 34.48, QED 0.29
Compound (SMILES): Cc1ccc(Sc2cncc3sc(/C=N/Oc4ccccc4)cc23)cc1
InChIKey: SUTIBAVFDUBAHK-FSJBWODESA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 376.51, ALogP 6.17, HBA 5, HBD 0, PSA 34.48, QED 0.31
Compound (SMILES): Cc1ccc(Sc2cncc3sc(/C=N/O)cc23)cc1
InChIKey: IKLIWVJJRPHCBK-REZTVBANSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 300.41, ALogP 4.56, HBA 5, HBD 1, PSA 45.48, QED 0.44
Compound (SMILES): NC(=O)c1cc2c(Cl)cncc2s1
InChIKey: VSCGXCOJFXTTTI-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 212.66, ALogP 2.05, HBA 3, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): C/C(=N\O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
InChIKey: OWLCNXXAKKVJLX-WOJGMQOQSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 314.44, ALogP 4.95, HBA 5, HBD 1, PSA 45.48, QED 0.42
Compound (SMILES): Cc1ccc(Sc2cncc3sc(/C=N/OCC(N)=O)cc23)cc1
InChIKey: QDZRLXYXCIDAIW-IFRROFPPSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.46, ALogP 3.59, HBA 6, HBD 1, PSA 77.57, QED 0.54
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: DXUMYPRUFRLLPV-RUZDIDTESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 525.52, ALogP 3.75, HBA 8, HBD 3, PSA 158.79, QED 0.17
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)NN)cc23)cc1
InChIKey: FTUONNQXYRDSJJ-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 315.42, ALogP 3.36, HBA 5, HBD 2, PSA 68.01, QED 0.44
Compound (SMILES): COC(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
InChIKey: ZRGXRYWWKICVIL-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 315.42, ALogP 4.54, HBA 5, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)O)cc23)cc1
InChIKey: XMFGQDABHQXFFK-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 301.39, ALogP 4.45, HBA 4, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)c4ccccc4)cc23)cc1
InChIKey: SHYPADXIXXYMGH-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.49, ALogP 5.99, HBA 4, HBD 0, PSA 29.96, QED 0.42
Compound (SMILES): CC(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
InChIKey: ZYKASDRUVLHDCC-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 299.42, ALogP 4.96, HBA 4, HBD 0, PSA 29.96, QED 0.64
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C=O)cc23)cc1
InChIKey: YUDWJDUKAOPKOV-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 285.39, ALogP 4.57, HBA 4, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)N=C(N)N)cc23)cc1
InChIKey: MJUWXLAGWHBLRX-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 342.45, ALogP 3.17, HBA 4, HBD 2, PSA 94.36, QED 0.56
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)NCCCN4CCOCC4)cc23)cc1
InChIKey: BAMQIZHSONHTIY-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 427.6, ALogP 4.21, HBA 6, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): CCc1cc2c(Sc3ccc(C)cc3)cncc2s1
InChIKey: RXBQQWRDZWCDNV-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 285.44, ALogP 5.32, HBA 3, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): CONC(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
InChIKey: YLPWORNATWTQBL-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 330.43, ALogP 4.05, HBA 5, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CON(C)C(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
InChIKey: SOQHCJHLGFPETK-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.46, ALogP 4.39, HBA 5, HBD 0, PSA 42.43, QED 0.66
Compound (SMILES): NC(=O)c1cc2c(Sc3ccccn3)cncc2s1
InChIKey: PSKMZVNDTWWURQ-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 287.37, ALogP 2.94, HBA 5, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): NC(=O)c1cc2c(Sc3ccc(-c4ccccc4)cc3)cncc2s1
InChIKey: ZWUVBQXJINWOPT-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.48, ALogP 5.21, HBA 4, HBD 1, PSA 55.98, QED 0.54
Compound (SMILES): COc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: RMBAIZKYEXOATM-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 316.41, ALogP 3.56, HBA 5, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): NC(=O)c1cc2c(Sc3ccc(Br)cc3)cncc2s1
InChIKey: BSSKWUVAKNLPJS-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.28, ALogP 4.31, HBA 4, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): NC(=O)c1cc2c(Sc3ccc(Cl)c(Cl)c3)cncc2s1
InChIKey: QVUTVXHVMPGTGU-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.27, ALogP 4.85, HBA 4, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): NC(=O)c1cc2c(Sc3ccc(Cl)cc3)cncc2s1
InChIKey: FEALMGPTNALDDO-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.83, ALogP 4.2, HBA 4, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)NCC(O)CO)cc23)cc1
InChIKey: BIPSSPQUWRNOHP-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 374.49, ALogP 2.84, HBA 6, HBD 3, PSA 82.45, QED 0.62
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)Nc4ccc(Cl)cc4)cc23)cc1
InChIKey: RFQLTDLTIFNUSF-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.95, ALogP 6.66, HBA 4, HBD 1, PSA 41.99, QED 0.41
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=N)S)cc23)cc1
InChIKey: QLXROZMKZYNEFD-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 316.48, ALogP 5.01, HBA 4, HBD 2, PSA 36.74, QED 0.4
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): Brc1cccc2c3c([nH]c12)CNCC3
InChIKey: QDAJATJOFYZEDN-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity at imidazoline receptor I-1 of rat.
Measurement: Ki = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 251.13, ALogP 2.58, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): Brc1cccc2c3c([nH]c12)C=NCC3
InChIKey: BHLUQLWTEJKCOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 249.11, ALogP 2.91, HBA 1, HBD 1, PSA 28.15, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)C(CCCCN)CCCCN)C(C)(C)C)C(=O)O
InChIKey: TUHYVXGNMOGVMR-GASGPIRDSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Binding affinity for Neurotensin Receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 711.95, ALogP 3.21, HBA 7, HBD 7, PSA 212.74, QED 0.1
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: CPFQZWHHAOAIFM-YTTLQHOZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Compound was tested in vitro for its binding affinity against Neurotensin Receptor after peripheral administration
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 826.06, ALogP 0.8, HBA 9, HBD 11, PSA 289.75, QED 0.04
Compound (SMILES): Cc1ccc(Sc2cncc3sccc23)cc1
InChIKey: XPRGBAGZSJYCMW-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 257.38, ALogP 4.76, HBA 3, HBD 0, PSA 12.89, QED 0.66
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN=C3
InChIKey: BJODVFITWMPYMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 200.24, ALogP 2.15, HBA 2, HBD 1, PSA 37.38, QED 0.75
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Br)nc3O)cccc12
InChIKey: QGWCWMMDAPXEJF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.29, ALogP 2.96, HBA 6, HBD 2, PSA 95.42, QED 0.67
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NCc2cncs2)c(F)c1
InChIKey: RRZRVGRSEJDOSI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Ability to inhibit Thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 475.55, ALogP 4.12, HBA 7, HBD 2, PSA 91.24, QED 0.39
Compound (SMILES): CNC(=N)NCCCC(N)P(=O)(O)O
InChIKey: SGRXBUFWCPMGAO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Compound was tested in vitro for inhibitory activity against nNOS (constitutive isoform found in neurons)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.2, ALogP -1.03, HBA 3, HBD 6, PSA 131.46, QED 0.15
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NCc2cccc(C#N)c2)c(F)c1
InChIKey: IJZWNCOLMNECHC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Ability to inhibit Thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 493.54, ALogP 4.53, HBA 6, HBD 2, PSA 102.14, QED 0.37
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1cccc2ccccc12
InChIKey: SNZBYFGGSSWJKY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.25, ALogP 3.2, HBA 5, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): COc1cccc2[nH]c3c(c12)CCN=C3
InChIKey: UXOCVYNVGBOVRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C (unknown origin) assessed as inhibition constant
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 200.24, ALogP 2.15, HBA 2, HBD 1, PSA 37.38, QED 0.75
Compound (SMILES): COc1cccc2[nH]c3c(c12)CCNC3
InChIKey: VPZWHBCLJCKHGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 202.26, ALogP 1.82, HBA 2, HBD 2, PSA 37.05, QED 0.74
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NCc2nccs2)c(F)c1
InChIKey: AXHUAPLCCVARQP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Ability to inhibit Thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.55, ALogP 4.12, HBA 7, HBD 2, PSA 91.24, QED 0.39
Compound (SMILES): NC(N)=NCCCC(N)P(=O)(O)O
InChIKey: MMEPWCMDQUSOLC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Compound was tested in vitro for inhibitory activity against nNOS (constitutive isoform found in neurons)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.17, ALogP -1.5, HBA 3, HBD 5, PSA 147.95, QED 0.16
Compound (SMILES): NC(N)=NCCCC(N)[PH](=O)O
InChIKey: QJSNYLAWEFWUGH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Compound was tested in vitro for inhibitory activity against nNOS (constitutive isoform found in neurons)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.17, ALogP -1.21, HBA 3, HBD 4, PSA 127.72, QED 0.19
Compound (SMILES): Cc1ccc([S+]([O-])c2cncc3sc(C(N)=O)cc23)cc1
InChIKey: UDXYEVHQVWGZNF-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 316.41, ALogP 2.87, HBA 4, HBD 1, PSA 79.04, QED 0.75
Compound (SMILES): NC(=O)Sc1cncc2sc(C(N)=O)cc12
InChIKey: NAZYRCYZEDTRRL-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 253.31, ALogP 1.57, HBA 5, HBD 2, PSA 99.07, QED 0.79
Compound (SMILES): NC(=O)c1cc2c(SCc3ccc(Cl)cc3)cncc2s1
InChIKey: NXPULJKXDBZNKI-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 334.85, ALogP 4.34, HBA 4, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): COc1ccc2c3c([nH]c2c1)CNCC3
InChIKey: SCIRNASYBOGBOO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity at imidazoline receptor I-1 of rat.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP 1.82, HBA 2, HBD 2, PSA 37.05, QED 0.74
Compound (SMILES): COc1cccc2c3c([nH]c12)CNCC3
InChIKey: KKTKOWJABJYACN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 202.26, ALogP 1.82, HBA 2, HBD 2, PSA 37.05, QED 0.74
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: KFCWTQZXACGAEC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.51, ALogP 4.12, HBA 7, HBD 2, PSA 121.49, QED 0.22
Compound (SMILES): NC(=O)c1cc2c(SC3CCCCC3)cncc2s1
InChIKey: PYXYBCUELBQETB-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.43, ALogP 3.82, HBA 4, HBD 1, PSA 55.98, QED 0.94
Compound (SMILES): Cc1occc1Sc1cncc2sc(C(N)=O)cc12
InChIKey: MHUNFXUJVKCTBU-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 290.37, ALogP 3.45, HBA 5, HBD 1, PSA 69.12, QED 0.8
Compound (SMILES): Cc1nnc(Sc2cncc3sc(C(N)=O)cc23)s1
InChIKey: AWXAYFPYWJWJIZ-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 308.41, ALogP 2.71, HBA 7, HBD 1, PSA 81.76, QED 0.8
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: LNHPAWVCAFLDAV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 436.52, ALogP 4.21, HBA 5, HBD 2, PSA 78.35, QED 0.42
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)c(C)c1
InChIKey: QFOXETVRYKJOAL-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 314.44, ALogP 4.16, HBA 4, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCN=C(N)N)C(C)(C)C
InChIKey: VIQMOELTQCVDEP-PYRHRAGMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Binding affinity for Neurotensin Receptor
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 826.1, ALogP 1.28, HBA 10, HBD 9, PSA 278.17, QED 0.03
Compound (SMILES): CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(C)(C)C
InChIKey: LVROVYGTQUFAMB-KHNYIJCKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Binding affinity for Neurotensin Receptor
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 798.09, ALogP 2.35, HBA 10, HBD 8, PSA 239.79, QED 0.06
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: IECQKBVHIONTKP-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 465.62, ALogP 3.59, HBA 4, HBD 2, PSA 92.5, QED 0.53
Compound (SMILES): Cc1ccc(Sc2cccc3sc(C(N)=O)cc23)cc1
InChIKey: ZXSNJMQNZVKFAI-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 299.42, ALogP 4.46, HBA 3, HBD 1, PSA 43.09, QED 0.78
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCC)cc1
InChIKey: KSWPEQCUIDFCRM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 374.44, ALogP 3.03, HBA 5, HBD 2, PSA 78.35, QED 0.65
Compound (SMILES): CNC(=N)NCCCC(N)[PH](=O)O
InChIKey: QUCVYMHDPZYIIO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Compound was tested in vitro for inhibitory activity against nNOS (constitutive isoform found in neurons)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 208.2, ALogP -0.74, HBA 3, HBD 5, PSA 111.23, QED 0.18
Compound (SMILES): C1=NCCc2c1[nH]c1ccccc21
InChIKey: NTYXKFHKVREUMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat Inhibition of binding towards 5-hydroxytryptamine 2A receptor at 100 nM concentration was determined using [3H]ketanserin as radioligand
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 170.21, ALogP 2.14, HBA 1, HBD 1, PSA 28.15, QED 0.63
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(Br)nn3)cccc12
InChIKey: LAGNMQASQNSBPF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.29, ALogP 3.26, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(Cl)nn3)cccc12
InChIKey: CIYDSKLFHZROHZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.84, ALogP 3.15, HBA 5, HBD 1, PSA 75.19, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: MEOLJNZRWYJYQU-FWWXEKRMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Binding affinity for Neurotensin Receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 655.84, ALogP 1.79, HBA 7, HBD 7, PSA 212.74, QED 0.13
Compound (SMILES): N/C(=N/CCCC(N)P(=O)(O)O)N[N+](=O)[O-]
InChIKey: UUMBGKKJTJJJOB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Compound was tested in vitro for inhibitory activity against nNOS (constitutive isoform found in neurons)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.17, ALogP -1.67, HBA 5, HBD 5, PSA 177.1, QED 0.09
Compound (SMILES): Brc1cccc2[nH]c3c(c12)CCNC3
InChIKey: AOMJWOGZKNQVBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat 5-HT2A expressed in mouse NIH/3T3 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki < 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 251.13, ALogP 2.58, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): Brc1ccc2[nH]c3c(c2c1)CCNC3
InChIKey: WUTVTUWSFMYRJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 251.13, ALogP 2.58, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)C(CCCN=C(N)N)CCCN=C(N)N)C(C)(C)C)C(=O)O
InChIKey: KSAMAHDHHCBDRP-VZNYXHRGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Binding affinity for Neurotensin Receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 767.98, ALogP 1.06, HBA 7, HBD 9, PSA 289.5, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: IXQSLTQEPOPVAT-KGAIBMCASA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Binding affinity for Neurotensin Receptor
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 770.03, ALogP 1.88, HBA 9, HBD 9, PSA 250.79, QED 0.07
Compound (SMILES): CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NCCCCCCN)C(C)(C)C
InChIKey: GTZOSACOASNOSD-YQYWCZHNSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Binding affinity for Neurotensin Receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 783.07, ALogP 3.42, HBA 9, HBD 7, PSA 213.77, QED 0.06
Compound (SMILES): CNc1cccc2c(S(=O)(=O)Nc3ncc(Br)nc3OC)cccc12
InChIKey: XDULZYJHZGTMOM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.29, ALogP 3.24, HBA 6, HBD 2, PSA 93.21, QED 0.65
Compound (SMILES): COc1nc(C)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: OWLNCBVMDZBDPC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.45, ALogP 2.81, HBA 6, HBD 1, PSA 84.42, QED 0.74
Compound (SMILES): N/C(=N/CCCC(N)[PH](=O)O)N[N+](=O)[O-]
InChIKey: GWSFKOTWSDKFRJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Compound was tested in vitro for inhibitory activity against nNOS (constitutive isoform found in neurons)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 239.17, ALogP -1.39, HBA 5, HBD 4, PSA 156.87, QED 0.11
Compound (SMILES): Brc1ccc2c3c([nH]c2c1)CNCC3
InChIKey: XAHAQVIJZAMMLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 251.13, ALogP 2.58, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): Cc1ccc(Sc2nccc3sc(C(N)=O)cc23)cc1
InChIKey: JFLJTGZONHVXKC-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 300.41, ALogP 3.85, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): CCc1cc2c(NCc3ccccc3)ncnc2s1
InChIKey: AAVTVGPMIUAKNN-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 269.37, ALogP 3.87, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CCc1cc2c(Sc3ccccn3)ncnc2s1
InChIKey: MTPZVCQHXWGZBV-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 273.39, ALogP 3.8, HBA 5, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): Brc1ccc2c3c([nH]c2c1)C=NCC3
InChIKey: NTZLLWPDAQVIOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 249.11, ALogP 2.91, HBA 1, HBD 1, PSA 28.15, QED 0.74
Compound (SMILES): Brc1ccc2[nH]c3c(c2c1)CCN=C3
InChIKey: PAHAIWFYCZHWKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 249.11, ALogP 2.91, HBA 1, HBD 1, PSA 28.15, QED 0.74
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NCc2ccccn2)c(F)c1
InChIKey: VFBHWSHDVLQQPY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Ability to inhibit Thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 469.52, ALogP 4.06, HBA 6, HBD 2, PSA 91.24, QED 0.4
Compound (SMILES): Cn1c2c(c3ccccc31)CCNCC2
InChIKey: ZBXDOQWPGBISAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 200.28, ALogP 1.87, HBA 2, HBD 1, PSA 16.96, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)C(CCCN)CCCN)C(C)(C)C)C(=O)O
InChIKey: GBKKQCVVANVNHX-VZNYXHRGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Binding affinity for Neurotensin Receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 683.89, ALogP 2.43, HBA 7, HBD 7, PSA 212.74, QED 0.12