lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding constant for full-length MST1
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): CCc1cc2c(Cl)ncnc2s1
InChIKey: IYTRSBKGPIDYHI-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 265.33, ALogP 2.8, HBA 4, HBD 1, PSA 61.55, QED 0.92
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 human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 1542 nM (pChEMBL 5.809999942779541)
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: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 41052.3 nM (pChEMBL 4.389999866485596)
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: 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 = 400 nM (pChEMBL 6.400000095367432)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.46, ALogP 3.59, HBA 6, HBD 1, PSA 77.57, QED 0.54
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)NN)cc23)cc1
InChIKey: FTUONNQXYRDSJJ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) 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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 99 nM (pChEMBL 7)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity at alpha-2 adrenergic receptor of rat.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 249.11, ALogP 2.91, HBA 1, HBD 1, PSA 28.15, QED 0.74
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), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 200.24, ALogP 2.15, HBA 2, HBD 1, PSA 37.38, QED 0.75
Compound (SMILES): CNC(=N)NCCCC(N)P(=O)(O)O
InChIKey: SGRXBUFWCPMGAO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested in vitro for inhibitory activity against inducible nitric oxide synthase
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): COc1cccc2[nH]c3c(c12)CCN=C3
InChIKey: UXOCVYNVGBOVRY-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 = 470 nM (pChEMBL 6.329999923706055)
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 202.26, ALogP 1.82, HBA 2, HBD 2, PSA 37.05, QED 0.74
Compound (SMILES): NC(N)=NCCCC(N)P(=O)(O)O
InChIKey: MMEPWCMDQUSOLC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested in vitro for inhibitory activity against inducible nitric oxide synthase
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested in vitro for inhibitory activity against inducible nitric oxide synthase
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) 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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at 5-hydroxytryptamine 2A receptor of rat.
Measurement: Ki > 1000 nM (pChEMBL 6)
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 202.26, ALogP 1.82, HBA 2, HBD 2, PSA 37.05, QED 0.74
Compound (SMILES): NC(=O)c1cc2c(SC3CCCCC3)cncc2s1
InChIKey: PYXYBCUELBQETB-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 308.41, ALogP 2.71, HBA 7, HBD 1, PSA 81.76, QED 0.8
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)c(C)c1
InChIKey: QFOXETVRYKJOAL-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 314.44, ALogP 4.16, HBA 4, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: IECQKBVHIONTKP-VWLOTQADSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards bovine trypsin was evaluated in vitro
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 299.42, ALogP 4.46, HBA 3, HBD 1, PSA 43.09, QED 0.78
Compound (SMILES): CNC(=N)NCCCC(N)[PH](=O)O
InChIKey: QUCVYMHDPZYIIO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested in vitro for inhibitory activity against inducible nitric oxide synthase
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 170.21, ALogP 2.14, HBA 1, HBD 1, PSA 28.15, QED 0.63
Compound (SMILES): N/C(=N/CCCC(N)P(=O)(O)O)N[N+](=O)[O-]
InChIKey: UUMBGKKJTJJJOB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested in vitro for inhibitory activity against inducible nitric oxide synthase
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: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki = 180 nM (pChEMBL 6.75)
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 251.13, ALogP 2.58, HBA 1, HBD 2, PSA 27.82, 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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested in vitro for inhibitory activity against inducible nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
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: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 249.11, ALogP 2.91, HBA 1, HBD 1, PSA 28.15, QED 0.74
Compound (SMILES): Cn1c2c(c3ccccc31)CCNCC2
InChIKey: ZBXDOQWPGBISAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A 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): c1ccc2c3c([nH]c2c1)CNCC3
InChIKey: CFTOTSJVQRFXOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-hydroxytryptamine 5A receptor using lysergic acid diethylamide (LSD) as radioligand
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 172.23, ALogP 1.81, HBA 1, HBD 2, PSA 27.82, QED 0.62
Compound (SMILES): CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O
InChIKey: ZWAOHEXOSAUJHY-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assays for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 and 705 loci. (Class of assay: confirmatory) [Related pubchem assays: 910, 931, 925, 930 ]
Measurement: Potency = 23040 nM (pChEMBL 4.639999866485596)
Descriptors: MW 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): CSc1ccc(CC(C)N)cc1
InChIKey: OLEWMKVPSUCNLG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for the ability to inhibit [3H]norepinephrine binding to Norepinephrine transporter in rat synaptosomes
Measurement: IC50 = 2375 nM (pChEMBL 5.619999885559082)
Descriptors: MW 181.3, ALogP 2.3, HBA 2, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2C12OCCCO2
InChIKey: FPCFCMNSACXKRQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 205.21, ALogP 1.23, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain by liquid scintillation spectroscopy
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): Brc1cccc2[nH]c3c(c12)CCN=C3
InChIKey: FTDSATOEKTYHMK-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 249.11, ALogP 2.91, HBA 1, HBD 1, PSA 28.15, QED 0.74
Compound (SMILES): NCCc1c[nH]c2ccccc12
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 160.22, ALogP 1.67, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): CCc1cc2c(Sc3ccc(C)cc3)ncnc2s1
InChIKey: GXTORMHOCIKRJE-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 286.43, ALogP 4.71, HBA 4, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): CCc1cc2c(SCc3ccccc3)ncnc2s1
InChIKey: LOBIIJMFTNGTJQ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 286.42, ALogP 4.55, HBA 4, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): COc1cccc2c3c([nH]c12)C=NCC3
InChIKey: LIUNAKJFUYIJFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 200.24, ALogP 2.15, HBA 2, HBD 1, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C=NCC3
InChIKey: VTEZDUSEJVSZGQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 200.24, ALogP 2.15, HBA 2, HBD 1, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3
InChIKey: QYMDEOQLJUUNOF-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 202.26, ALogP 1.82, HBA 2, HBD 2, PSA 37.05, QED 0.74
Compound (SMILES): C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: DRNHQKOSAXWVCX-LSTOSFGNSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 270.27, ALogP -0.74, HBA 5, HBD 1, PSA 115.54, QED 0.52
Compound (SMILES): Cc1c(CC(C)N)ccc2c1OCO2
InChIKey: WVACHJAKQMSYSU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for the ability to inhibit [3H]norepinephrine binding to Norepinephrine transporter in rat synaptosomes
Measurement: IC50 = 1937 nM (pChEMBL 5.710000038146973)
Descriptors: MW 193.25, ALogP 1.61, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): Cc1cc(CC(C)N)cc2c1OCO2
InChIKey: OLENSVFSNAULML-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for the ability to inhibit [3H]norepinephrine binding to Norepinephrine transporter in rat synaptosomes
Measurement: IC50 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 193.25, ALogP 1.61, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): NC(=O)c1cc2c(Sc3ccc(C(F)(F)F)cc3)cncc2s1
InChIKey: VIAAOSSEVPAHGM-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 354.38, ALogP 4.57, HBA 4, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1C
InChIKey: MJRGSRRZKSJHOE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.42, ALogP 3.31, HBA 5, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): Cc1cc2c(cc1CC(C)N)OCO2
InChIKey: HCFHWXDIZOAUTQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for the ability to inhibit [3H]norepinephrine binding to Norepinephrine transporter in rat synaptosomes
Measurement: IC50 = 4602 nM (pChEMBL 5.340000152587891)
Descriptors: MW 193.25, ALogP 1.61, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): CC(N)Cc1ccc(I)cc1
InChIKey: VZPKOWYCGWOYRF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for the ability to inhibit [3H]norepinephrine binding to Norepinephrine transporter in rat synaptosomes
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 261.11, ALogP 2.18, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): CN1CCN2CC(c3ccccc3)c3ccccc3C2C1
InChIKey: JWDCLQHNIUCQJT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 278.4, ALogP 3.12, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(N)Cc1ccc2c(c1)CCC2
InChIKey: QYVNZHBQYJRLEX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for the ability to inhibit [3H]norepinephrine binding to Norepinephrine transporter in rat synaptosomes
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 175.27, ALogP 2.07, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): CC(N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+]
InChIKey: QBBWHSLAOSOQME-ZYEZBUCFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against AmpC (class C) beta-lactamase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.32, ALogP -2.3, HBA 8, HBD 2, PSA 142.69, QED 0.59
Compound (SMILES): O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIKey: MOYKHGMNXAOIAT-JGWLITMVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.14, ALogP -1.06, HBA 8, HBD 0, PSA 123.2, QED 0.45
Compound (SMILES): C[C@]1(/C=C\C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+]
InChIKey: QXEYKECJAQHXEF-FCHKYLNPSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against AmpC (class C) beta-lactamase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 300.29, ALogP -1.52, HBA 6, HBD 2, PSA 135.77, QED 0.48
Compound (SMILES): C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+]
InChIKey: QXEYKECJAQHXEF-KLZLNBGNSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against AmpC (class C) beta-lactamase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 300.29, ALogP -1.52, HBA 6, HBD 2, PSA 135.77, QED 0.48
Compound (SMILES): CNCC1NCC(c2ccccc2)c2ccccc21
InChIKey: UYHHYORUPUOBTL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.36, ALogP 2.68, HBA 2, HBD 2, PSA 24.06, QED 0.88
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1
InChIKey: UEQUQVLFIPOEMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor was evaluated using [3H]-LSD as radioligand
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CO/N=C/[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+]
InChIKey: RRLPWVAOADJVLF-UEDLQCFHSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against AmpC (class C) beta-lactamase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 306.3, ALogP -1.96, HBA 7, HBD 2, PSA 133.57, QED 0.35
Compound (SMILES): CC(N)Cc1ccc2c(c1)OCO2
InChIKey: NGBBVGZWCFBOGO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for the ability to inhibit [3H]norepinephrine binding to Norepinephrine transporter in rat synaptosomes
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 179.22, ALogP 1.31, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: PMTUUSDTAKQWQJ-OAQYLSRUSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.49, ALogP 2.33, HBA 7, HBD 4, PSA 152.95, QED 0.32
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccccn3)cccc12
InChIKey: QTTGUFALNOXXDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.41, ALogP 3.1, HBA 4, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VAYOSLLFUXYJDT-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 323.44, ALogP 2.91, HBA 2, HBD 1, PSA 39.34, QED 0.94