lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UUIVGJHXTSUZJO-PZJWPPBQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 420.47, ALogP 1.95, HBA 6, HBD 4, PSA 112.58, QED 0.36
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VKZVNFAGQVZFTI-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 418.5, ALogP 2.3, HBA 5, HBD 3, PSA 94.56, QED 0.44
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(CC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VMWZNZVYBAZMKQ-UKILVPOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 460.58, ALogP 3.33, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(CC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: KEGZCMGJDRKBBL-UKILVPOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 474.61, ALogP 3.72, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: YIIFUMKWGPMPET-LADGPHEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 442.52, ALogP 2.3, HBA 5, HBD 3, PSA 94.56, QED 0.31
Compound (SMILES): CC#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: LBHPINDOHXBHHL-UKILVPOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.55, ALogP 2.69, HBA 5, HBD 3, PSA 94.56, QED 0.3
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JRRSWIJDZJXIAR-LADGPHEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 488.59, ALogP 3.24, HBA 5, HBD 3, PSA 111.63, QED 0.38
Compound (SMILES): CCCCS(=O)(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: XDSDBWPXGOPPFL-UKILVPOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 524.64, ALogP 2.8, HBA 6, HBD 3, PSA 128.7, QED 0.29
Compound (SMILES): COC(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: ZASAXMMLZWOHBG-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.51, ALogP 2.44, HBA 6, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)NC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
InChIKey: IBWSLBQVCNZYSS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 433.51, ALogP 3.31, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): Cc1cc(Cc2cccc(C(=O)N[C@@H]3COC[C@@H]3C(=O)NO)c2)c2ccccc2n1
InChIKey: UNCGRKPTWVECFJ-PZJWPPBQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 405.45, ALogP 2.38, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NMHJSIJTDAPUMQ-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.48, ALogP 2.77, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: CKGRNUKOQHVJOB-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 403.48, ALogP 3.54, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1ccncc1
InChIKey: RDCNEJGSOLCHQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.79, ALogP 3.43, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccnn1CCc1ccncc1
InChIKey: PPTQGESVTYQYST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of [32P]ATP from human VEGFR2 after 45 mins
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.34, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)Cl)c1)c1ccnn1CCc1ccncc1
InChIKey: ZYNVSINHORTDLH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of [32P]ATP from human VEGFR2 after 45 mins
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.79, ALogP 3.94, HBA 5, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1
InChIKey: AGXYJGOJFCYJET-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of [32P]ATP from human VEGFR2 after 45 mins
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.45, ALogP 4.07, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1ccnn1CCc1ccncc1
InChIKey: LMEHSVKTVLMKTO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of [32P]ATP from human VEGFR2 after 45 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.78, ALogP 4.45, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(C(=O)OC)c1
InChIKey: ATQBEVHJBCBHCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 366.55, ALogP 7.01, HBA 2, HBD 0, PSA 26.3, QED 0.37
Compound (SMILES): Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1
InChIKey: BERLXWPRSBJFHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Inhibition of PKD3 (unknown origin)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 352.76, ALogP 4.02, HBA 6, HBD 1, PSA 76.48, QED 0.6
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnccc1Nc1nc(-c2cc(Br)ccc2F)nc2nccnc12
InChIKey: GZOYOEIHAGHGFM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 565.41, ALogP 3.87, HBA 8, HBD 2, PSA 125.89, QED 0.31
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: PZYJPOPJUOPKCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.8, ALogP 2.84, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1
InChIKey: TUOSYWCFRFNJBS-BHVANESWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 674.72, ALogP 8.25, HBA 4, HBD 2, PSA 83.44, QED 0.16
Compound (SMILES): Nc1nc[nH]n1
InChIKey: KLSJWNVTNUYHDU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 84.08, ALogP -0.61, HBA 3, HBD 2, PSA 67.59, QED 0.44
Compound (SMILES): COc1cc(OCC(=O)O)c(C)cc1SCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: ONKOHQZZVMTPOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 492.52, ALogP 6.36, HBA 5, HBD 1, PSA 64.99, QED 0.33
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIKey: YJRSXDGYNINSJU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.49, ALogP 6.35, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c(Cl)cc1OCC(=O)O
InChIKey: XXXMKMSHRBZEPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA assay
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 496.93, ALogP 7, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCCO2
InChIKey: CUOCCHDGPRTEAX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA assay
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 504.53, ALogP 6.37, HBA 5, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(c1OCC(=O)O)CCCO2
InChIKey: KOEHFAAAJFPVKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 518.55, ALogP 6.67, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(c1OCC(=O)O)CCC2
InChIKey: RWRTYMGJKGDYLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 502.55, ALogP 6.84, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
InChIKey: IVINVXPMKZERSK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.53, ALogP 6.53, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): COc1ccc(COc2ccc(CSc3ccc(OCC(=O)O)c4c3CCC4)cc2)cc1
InChIKey: BONGLINICVKANL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 450.56, ALogP 5.52, HBA 5, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccccc3)cc2)c2c1CCC2
InChIKey: XWYVNCGVZFRLFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA assay
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 420.53, ALogP 5.51, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)cc3C(F)(F)F)cc2)c2c1CCC2
InChIKey: PIWIBUHURPMRHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA assay
Measurement: IC50 < 11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(SCc2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: OKTZSQCGQXXCKS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(SCc2ccccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: UQDCLZWSSZJCMF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.53, ALogP 6.53, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: WZZIQHIQMWJNLU-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to rhesus monkey bradykinin B1 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.85, ALogP 4.32, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1
InChIKey: BKUMVXIXUVYKDQ-GHXNOFRVSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.39, ALogP 1.73, HBA 6, HBD 3, PSA 126.25, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1
InChIKey: JNPRTUHVCHGFHJ-GHXNOFRVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.38, ALogP 1.92, HBA 6, HBD 2, PSA 119.47, QED 0.82
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)c2c1CCC2
InChIKey: MQQUYERLSYUAIA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 504.53, ALogP 6.41, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): CCN(CC)C/C=C/c1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)csc12
InChIKey: HFNVVIKLQRUGQK-PKNBQFBNSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 539.71, ALogP 6.65, HBA 7, HBD 2, PSA 85.41, QED 0.22
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: CJJSYYLZHUPKBQ-SDXDJHTJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from mouse CB1 receptor
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.59, ALogP 5.52, HBA 4, HBD 0, PSA 15.6, QED 0.65
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CNC4CCNCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: DAQLGBCGVAJYAG-FNORWQNLSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 566.73, ALogP 5.65, HBA 8, HBD 4, PSA 106.23, QED 0.19
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN[C@H]4CC[C@H](N)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: FRQGIFZNGIECRT-LSKJDRFGSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 580.76, ALogP 6.17, HBA 8, HBD 4, PSA 120.22, QED 0.17
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN[C@H]4CC[C@@H](N)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: FRQGIFZNGIECRT-XPNRABICSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 580.76, ALogP 6.17, HBA 8, HBD 4, PSA 120.22, QED 0.17
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1C(C)C
InChIKey: VZQYVNIVEHUAAG-UZYVYHOESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity to mouse CB1 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.66, ALogP 6.44, HBA 4, HBD 0, PSA 15.6, QED 0.54
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN4CCC(O)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: KVZQUFXKOOQCNY-FNORWQNLSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 567.72, ALogP 5.77, HBA 8, HBD 3, PSA 105.64, QED 0.23
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(OC(F)(F)F)cc1
InChIKey: SUZMIXFXCJNFFN-JCMHNJIXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity to mouse CB1 receptor
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.57, ALogP 6.22, HBA 5, HBD 0, PSA 24.83, QED 0.51
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2c1CCCC2
InChIKey: QTNJPJCYFWXXDA-QOCHGBHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity to mouse CB1 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.67, ALogP 6.2, HBA 4, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12
InChIKey: UDEUILCJIUDPIH-QOCHGBHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity to mouse CB1 receptor
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 400.64, ALogP 6.47, HBA 4, HBD 0, PSA 15.6, QED 0.51
Compound (SMILES): N[C@H]1C[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: CNKRZILQBKJWDS-WMFXKJRFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.37, ALogP 3.19, HBA 5, HBD 1, PSA 59.97, QED 0.6
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3ccccc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: HODJCMYQBLFCSM-MDOVXXIYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 346.4, ALogP 4.08, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc(C4CC4)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: MFPLFCBEVVPYPT-KSMMKXTCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 388.44, ALogP 3.75, HBA 4, HBD 1, PSA 55.04, QED 0.81
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cncnc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: QTMJMQHWIYCNRI-JKDFXYPNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.37, ALogP 2.87, HBA 4, HBD 1, PSA 55.04, QED 0.85
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)csc2c1
InChIKey: OWQMSVAYBUHJBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.5, ALogP 6.56, HBA 5, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)ccc12
InChIKey: ISEMTHSDRXTHAL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.86, ALogP 5.42, HBA 5, HBD 1, PSA 72.56, QED 0.47
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)ccc12
InChIKey: USGOBGVRHPNUJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.79, ALogP 4.95, HBA 5, HBD 1, PSA 85.7, QED 0.51
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
InChIKey: ABYFOELKELEOKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.34, ALogP 5.31, HBA 5, HBD 1, PSA 85.7, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIKey: KQXRKZBFMUIPSS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.95, ALogP 7.21, HBA 5, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(Cl)cc3)on2)cc2scc(CC(=O)O)c12
InChIKey: GTZMHMRAOJUYKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 413.88, ALogP 5.72, HBA 5, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc2scc(CC(=O)O)c12
InChIKey: ONHPYXIGAYSAKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.43, ALogP 6.09, HBA 5, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc12
InChIKey: JXINCKMDJNKMBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.48, ALogP 6.71, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): Cc1cc2c(CC(=O)O)csc2cc1OCc1ccccc1COc1ccc(C(F)(F)F)cc1
InChIKey: YDNAXUMKGRAZTP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 486.51, ALogP 7.01, HBA 4, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc12
InChIKey: PSCZHGLGZAJATA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 472.48, ALogP 6.71, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIKey: AGRKTWIASZYTNW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 472.48, ALogP 6.71, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc12
InChIKey: VCBLIAOVKZSFHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 456.42, ALogP 6.24, HBA 4, HBD 1, PSA 68.9, QED 0.34
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc12
InChIKey: WUEITGSPHUOFIP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 456.42, ALogP 6.24, HBA 4, HBD 1, PSA 68.9, QED 0.34
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIKey: ZJLARBDRTDXSIO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.42, ALogP 6.24, HBA 4, HBD 1, PSA 68.9, QED 0.34
Compound (SMILES): Cc1nc(C(F)(F)F)sc1COc1ccc2c(ccn2CC(=O)O)c1
InChIKey: PYEXAJOHIMHJGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.35, ALogP 4.09, HBA 5, HBD 1, PSA 64.35, QED 0.73
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc21
InChIKey: GPOKBAQNQTXHEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.36, ALogP 4.98, HBA 5, HBD 1, PSA 77.49, QED 0.48
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc21
InChIKey: YAJRCQJLKBPIDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.43, ALogP 5.9, HBA 4, HBD 1, PSA 60.69, QED 0.36
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc21
InChIKey: HPRZJTYQTBHRKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.43, ALogP 5.9, HBA 4, HBD 1, PSA 60.69, QED 0.36
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)ccc21
InChIKey: ZDAMGGKWEUMTPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.4, ALogP 6.12, HBA 4, HBD 1, PSA 60.69, QED 0.38
Compound (SMILES): Cc1nc(C(F)(F)F)sc1CSc1ccc2c(ccn2CC(=O)O)c1
InChIKey: SBRYXHXGTIWXKI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.42, ALogP 4.8, HBA 5, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): CCOC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIKey: YFYHSMVMPADFTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: YONIHIOBDIZSOE-DEOSSOPVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 483.52, ALogP 4.32, HBA 5, HBD 3, PSA 121.53, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Oc1ccccc1)N2
InChIKey: YRQLRCRBEYSAIN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 426.41, ALogP 3.68, HBA 8, HBD 3, PSA 143.16, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Cl)N2
InChIKey: MXDWNZUMSIYAFL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 368.76, ALogP 2.54, HBA 7, HBD 3, PSA 133.93, QED 0.42
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCN
InChIKey: PNKZMKLBCXJMOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK in presence of 20 uM ATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 439.59, ALogP 4.24, HBA 6, HBD 2, PSA 93.25, QED 0.58
Compound (SMILES): O=C(CCNc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: HZWOIIAHZHTTNX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.29, ALogP 3.28, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): O=C(CCNc1cccc(F)c1)c1cccc([N+](=O)[O-])c1
InChIKey: ZNWIIHBNDHFYOY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.28, ALogP 3.42, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): O=C(CCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: SKWREJXZIHDJSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.73, ALogP 2.25, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)CCS)cc1
InChIKey: IEFFRLNSCQIVBY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP9
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 299.42, ALogP 1.64, HBA 4, HBD 1, PSA 46.61, QED 0.64
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12
InChIKey: BDGUZDOTNGSANE-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor in HEK293 cells assessed as mobilization of intracellular calcium by FLIPR analysis
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 383.45, ALogP 3.03, HBA 8, HBD 3, PSA 96.95, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4cccc(F)c4C3=O)CC2)CC1
InChIKey: DXHONOPMEUDNFH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125]HEAT from human adrenergic alpha-1d receptor expressed in CHO cells
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 465.57, ALogP 4.34, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: VPBRSFFMKTUJNN-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.49, ALogP 4, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4ccc5ccc(F)cc5c4C3=O)CC2)CC1
InChIKey: QPJSKVVDVIYOKV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125]HEAT from human adrenergic alpha-1d receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 515.63, ALogP 5.5, HBA 5, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1
InChIKey: KSHJXDWYTZJUEI-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 377.45, ALogP 2.7, HBA 7, HBD 1, PSA 77.87, QED 0.5
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccc2c(c1)OCO2
InChIKey: YMOJHAPRGAZUPL-VGOFMYFVSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.3, ALogP 2.24, HBA 5, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): N[C@H]1C[C@@H](N2CCn3c(C(F)(F)F)cnc3C2)CCC1c1cc(F)c(F)cc1F
InChIKey: UDBVPPQTFNUKHK-HOVBKMTKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 418.39, ALogP 3.8, HBA 4, HBD 1, PSA 47.08, QED 0.6
Compound (SMILES): N[C@H]1C[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CCC1c1cc(F)c(F)cc1F
InChIKey: CNKRZILQBKJWDS-SXWOTNNOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.37, ALogP 3.19, HBA 5, HBD 1, PSA 59.97, QED 0.6
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): NC1=NC(=O)/C(=C/c2ccc3ncccc3c2)S1
InChIKey: GWSGFSPSQGXVFI-XFFZJAGNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCa
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 255.3, ALogP 2.16, HBA 4, HBD 1, PSA 68.34, QED 0.79
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIKey: FITGAYHGSUWBQP-VBNMPBEYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCa
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 371.47, ALogP 4.35, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NC1Cc2ccccc2CN([C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(N)=O)C1=O
InChIKey: BXHDPGPLCWBTJR-OLTOIJSYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human MC4R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1064.26
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: PVCJCCYBNKILDR-FUHNRYBUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human MC4R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1004.21
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: SHVFCFMJFUMOGL-FUHNRYBUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human MC4R expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1038.65
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: QUNJOVXJJGQTDV-JREFWSLKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human MC4R expressed in HEK293 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1054.27
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZPANOUCVWZTSLE-VIONFHLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human MC4R expressed in HEK293 cells
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 1032.22
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: BVWYBVKUPUODDY-DWXRJYCRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in LM(tk-) cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: BVWYBVKUPUODDY-WXTAPIANSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in LM(tk-) cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@H]1CN(c2ccc3cc(F)ccc3c2)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: RRWISUYOSRHAFZ-QYBDOPJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in LM(tk-) cells
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@H]1CN(c2cccc3cc(C#N)ccc23)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: WNCRJQLQHVFPBO-PPHZAIPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in LM(tk-) cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.57, ALogP 4.02, HBA 5, HBD 1, PSA 82.59, QED 0.63
Compound (SMILES): N#Cc1ccc2c(N3CCN(CC[C@@H]4OCCc5cc(C(N)=O)ccc54)CC3)cccc2c1
InChIKey: IRSJJJFRMIQSOE-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in LM(tk-) cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.55, ALogP 3.64, HBA 5, HBD 1, PSA 82.59, QED 0.66
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O
InChIKey: SVSYJTYGPLVUOZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Inhibition of MEK2 kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.2, ALogP 4.05, HBA 3, HBD 2, PSA 76.88, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BJRNKVDFDLYUGJ-RMPHRYRLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse Melan-a cells by ELISA
Measurement: IC50 = 30260 nM (pChEMBL 4.519999980926514)
Descriptors: MW 272.25, ALogP -1.43, HBA 7, HBD 5, PSA 119.61, QED 0.46
Compound (SMILES): Fc1ccc2[nH]cc(CCCNC3COc4ccc5ncccc5c4C3)c2c1
InChIKey: SUYYHJRBIBNGLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 375.45, ALogP 4.38, HBA 3, HBD 2, PSA 49.94, QED 0.51
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3ncccc3c2C1
InChIKey: IAOGMLSADOILPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 417.53, ALogP 5.5, HBA 3, HBD 1, PSA 41.15, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: YJXYZPLPRPNAPZ-SZPZYZBQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): Fc1ccc2[nH]cc(CCCNC3COc4c(ccc5ncccc45)C3)c2c1
InChIKey: QAFKQHROGWDLNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 375.45, ALogP 4.38, HBA 3, HBD 2, PSA 49.94, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: XRCQNHQVZIQOBE-SZPZYZBQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.11, ALogP 4.55, HBA 6, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1F
InChIKey: LHAHTHILLRCRBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor expressed in CHO cells
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.58, ALogP 7.01, HBA 4, HBD 1, PSA 56.15, QED 0.25