lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1N
InChIKey: IYTDSNSLAQHLJL-XIRDDKMYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 318.46, ALogP 3.14, HBA 4, HBD 1, PSA 47.72, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: LZKBNKKHNKAGAE-ZQWBWPFKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1787.11
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2
InChIKey: WQGDQGAFSDMBLA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Alk5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 4.9, HBA 3, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIKey: OKFHWMLGUMHKFC-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Binding affinity to human AKT3
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 282.37, ALogP 3.75, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCCC1)C2
InChIKey: PRZGSWGFNRYBIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.61, ALogP 4.79, HBA 5, HBD 1, PSA 76.44, QED 0.58
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)C1CC1
InChIKey: KTBZRPANEUUZDW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Alk5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 4.71, HBA 4, HBD 1, PSA 73.2, QED 0.69
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UUIVGJHXTSUZJO-PZJWPPBQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Displacement of [32P]ATP from human VEGFR2 after 45 mins
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
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: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.34, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.71
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: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.78, ALogP 4.45, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1
InChIKey: BERLXWPRSBJFHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 autophosphorylation at S916 residue in human LNCaP cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 565.41, ALogP 3.87, HBA 8, HBD 2, PSA 125.89, QED 0.31
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
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: In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 84.08, ALogP -0.61, HBA 3, HBD 2, PSA 67.59, QED 0.44
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 human BK1 receptor
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
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: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 31930 nM (pChEMBL 4.5)
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: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.38, ALogP 1.92, HBA 6, HBD 2, PSA 119.47, QED 0.82
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
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 Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Fgr
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 in CHO cells assessed as inhibition of cAMP production
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
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 Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Fgr
Measurement: IC50 = 26500 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 Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Fgr
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
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 Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Fgr
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 580.76, ALogP 6.17, HBA 8, HBD 4, PSA 120.22, QED 0.17
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN4CCC(O)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: KVZQUFXKOOQCNY-FNORWQNLSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Fgr
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
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\c1cccc2ccccc12
InChIKey: UDEUILCJIUDPIH-QOCHGBHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells assessed as inhibition of cAMP accumulation
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 348.37, ALogP 2.87, HBA 4, HBD 1, PSA 55.04, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: YONIHIOBDIZSOE-DEOSSOPVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
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: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of PAI1
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 100 uM ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
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-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 = 0.09 nM (pChEMBL 10.050000190734863)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 = 16.4 nM (pChEMBL 7.789999961853027)
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 RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.39, ALogP 3.8, HBA 4, HBD 1, PSA 47.08, QED 0.6
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCd
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of PKAP1
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCd
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
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: Effect on human MC4R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 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: Effect on human MC4R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 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: Effect on human MC4R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
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: Effect on human MC4R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Effect on human MC4R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1032.22
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O
InChIKey: SVSYJTYGPLVUOZ-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Inhibition of survivin
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
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: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 6300 nM (pChEMBL 5.199999809265137)
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), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as a substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 100000 nM (pChEMBL 4)
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 = 62.6 nM (pChEMBL 7.199999809265137)
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 = 209.6 nM (pChEMBL 6.679999828338623)
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 = 1 nM (pChEMBL 9)
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 = 105.1 nM (pChEMBL 6.980000019073486)
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 = 0.75 nM (pChEMBL 9.119999885559082)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
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: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.58, ALogP 7.01, HBA 4, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2
InChIKey: WQGDQGAFSDMBLA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFms
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 4.9, HBA 3, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIKey: OKFHWMLGUMHKFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.37, ALogP 3.75, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)C1CC1
InChIKey: KTBZRPANEUUZDW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFms
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 4.71, HBA 4, HBD 1, PSA 73.2, QED 0.69
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VKZVNFAGQVZFTI-RBBKRZOGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.48, ALogP 3.54, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1
InChIKey: BERLXWPRSBJFHO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 565.41, ALogP 3.87, HBA 8, HBD 2, PSA 125.89, QED 0.31
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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): N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1
InChIKey: BKUMVXIXUVYKDQ-GHXNOFRVSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.39, ALogP 1.73, HBA 6, HBD 3, PSA 126.25, QED 0.73
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 in CHO cells assessed as inhibition of cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 580.76, ALogP 6.17, HBA 8, HBD 4, PSA 120.22, QED 0.17
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN4CCC(O)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: KVZQUFXKOOQCNY-FNORWQNLSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 567.72, ALogP 5.77, HBA 8, HBD 3, PSA 105.64, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: YONIHIOBDIZSOE-DEOSSOPVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
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 500 uM ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: 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 = 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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 288.28, ALogP 3.42, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: VPBRSFFMKTUJNN-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.49, ALogP 4, HBA 2, HBD 2, PSA 61.96, QED 0.73
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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.3, ALogP 2.24, HBA 5, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase by spectrophotometry
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK
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: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCa
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human MC5R 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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1032.22
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-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 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): Fc1ccc2[nH]cc(CCCNC3COc4ccc5ncccc5c4C3)c2c1
InChIKey: SUYYHJRBIBNGLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO membrane assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 116.2 nM (pChEMBL 6.929999828338623)
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 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 417.53, ALogP 5.5, HBA 3, HBD 1, PSA 41.15, QED 0.43