lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)Cc3ccncc3)cc2)cc1
InChIKey: SQWGCQTZANCRQT-NRFANRHFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.51, ALogP 2.39, HBA 7, HBD 3, PSA 129.06, QED 0.33
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)N(C)C)cc2)cc1
InChIKey: MDYILYKXSLZVLM-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.46, ALogP 1.27, HBA 6, HBD 3, PSA 119.41, QED 0.45
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)C2CN(c3cncnc3)CC2C1
InChIKey: GDPOVVOCCNPUOW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.51, ALogP 3.65, HBA 4, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)C2CN(c3ncccn3)CC2C1
InChIKey: LWUYMBKCCILSCM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 360.51, ALogP 3.65, HBA 4, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): CC(=O)c1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1
InChIKey: AABPSESTZLBZAJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.76, ALogP 3.78, HBA 4, HBD 0, PSA 51.96, QED 0.69
Compound (SMILES): CC(=O)c1nc2ccccc2n1CC(=O)c1ccccc1
InChIKey: FKGQXFATCKEKIR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 3.12, HBA 4, HBD 0, PSA 51.96, QED 0.69
Compound (SMILES): COc1cccc2c1nc(C(C)=O)n2CC(=O)c1ccc(Br)cc1
InChIKey: JYDZUOLVOPCBRO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.23, ALogP 3.89, HBA 5, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): CC(=O)c1nc2ccccc2n1CC(=O)c1ccc(C#N)cc1
InChIKey: HRFGCNUGTNJXMV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 2.99, HBA 5, HBD 0, PSA 75.75, QED 0.69
Compound (SMILES): CC(=O)c1nc2ccccc2n1CC(=O)c1ccc(Br)cc1
InChIKey: INSOHNQXXAHSKE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.21, ALogP 3.88, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3O
InChIKey: VFKOXOKVQKGOTG-UVWXRNBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 342.39, ALogP 3.74, HBA 5, HBD 1, PSA 68.9, QED 0.74
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccccn1
InChIKey: JEVAFKHOCFTNST-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 290.32, ALogP 3.71, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): CCNC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: NJCFKWLXWYVKMY-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 522.69, ALogP 4.94, HBA 5, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): CC(C)(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: SMHWZVUXZOMKAT-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.47, ALogP 2.34, HBA 4, HBD 4, PSA 127.17, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(COCCN3CCCC3)C2)cc1
InChIKey: CTYDLPJNEOBCAA-MGBGTMOVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 592.78, ALogP 5.44, HBA 6, HBD 0, PSA 67.67, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(COCCN3CCCCC3)C2)cc1
InChIKey: PVLDWGPAFHHLQK-UUWRZZSWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 606.81, ALogP 5.83, HBA 6, HBD 0, PSA 67.67, QED 0.3
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccccc1
InChIKey: INXWGOLWSBWSOQ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.33, ALogP 4.31, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3F)ccc2C)c(NC)n1
InChIKey: YJAHLZMTOSJPLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 476.43, ALogP 4.53, HBA 6, HBD 4, PSA 108.04, QED 0.39
Compound (SMILES): Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(N2CCc3ccccc32)n1
InChIKey: NMNOHYVIIQFMLC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.52, ALogP 3.59, HBA 8, HBD 4, PSA 135.08, QED 0.33
Compound (SMILES): Nc1nc(NCCc2ccccc2)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIKey: UAILMHCJUQOMGV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.54, ALogP 3.56, HBA 8, HBD 5, PSA 143.87, QED 0.24
Compound (SMILES): CN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C(C)(C)CNC5=O)n2)CC1
InChIKey: XWFUFXHTXQHKMY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.59, ALogP 2.65, HBA 7, HBD 3, PSA 108.36, QED 0.53
Compound (SMILES): Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(NC2CCCC2)n1
InChIKey: SKZIIQNJKUDXEX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.51, ALogP 3.25, HBA 8, HBD 5, PSA 143.87, QED 0.37
Compound (SMILES): CC1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCN(Cc6ccccc6)CC5)cs4)cc3n21
InChIKey: KMABUODWYFGFEI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 542.67, ALogP 4.05, HBA 7, HBD 3, PSA 108.36, QED 0.34
Compound (SMILES): CC1(C)CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCCCC5)cs4)cc3n21
InChIKey: NCJUTJMETHXIGT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 465.58, ALogP 3.89, HBA 6, HBD 3, PSA 105.12, QED 0.54
Compound (SMILES): O=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)Nc1cccc(Cl)c1
InChIKey: ZBNFTUZGCZOBCV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 12490 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.9, ALogP 4.17, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CC(C)c1c(-c2nnc(OCC3CCNCC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: OQLQJPJMZFAIDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 552.59, ALogP 4.2, HBA 10, HBD 3, PSA 131.5, QED 0.28
Compound (SMILES): CC(C)c1c(-c2nnc(O[C@H]3CCNC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: WICCBBOVLJSUTQ-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 524.53, ALogP 3.56, HBA 10, HBD 3, PSA 131.5, QED 0.32
Compound (SMILES): COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1OC(=O)c1ccccc1
InChIKey: WINXWCYMHUGZGO-KGENOOAVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 464.93, ALogP 5.46, HBA 6, HBD 1, PSA 76.99, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)COC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: KKRMLYLCRBDMJR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.46, ALogP 3.63, HBA 5, HBD 0, PSA 80.75, QED 0.33
Compound (SMILES): O=C(COC(=O)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1
InChIKey: HMOOHAJODBTTHZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 429.47, ALogP 2.83, HBA 5, HBD 0, PSA 80.75, QED 0.29
Compound (SMILES): Cn1nccc(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: FPRXGNGLIQZNBP-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 446.29, ALogP 3.18, HBA 5, HBD 2, PSA 101.29, QED 0.61
Compound (SMILES): Cc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: FOPAGNZNZJWJTG-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 460.32, ALogP 3.49, HBA 5, HBD 2, PSA 101.29, QED 0.59
Compound (SMILES): c1ccc(Cn2cc(COc3ccccc3)nn2)cc1
InChIKey: YXUKSJXOHNRFMK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 265.32, ALogP 2.91, HBA 4, HBD 0, PSA 39.94, QED 0.71
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)c2nnn[nH]2)cc1
InChIKey: FOUDHXTZQKEKBC-INIZCTEOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.35, ALogP 2.99, HBA 8, HBD 2, PSA 127.68, QED 0.4
Compound (SMILES): NCC(=O)NCC1CC1(C(=O)C1NCCc2ccccc21)c1ccccc1
InChIKey: JJVUOKFSHYKOJS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.46, ALogP 1.48, HBA 4, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)Cc3cccnc3)cc2)cc1
InChIKey: WPAHDVHPQGUCCP-NRFANRHFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.51, ALogP 2.39, HBA 7, HBD 3, PSA 129.06, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NS(=O)(=O)C(F)(F)F
InChIKey: YCHWEOLIVGHDAF-VYJAJWGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 720.73, ALogP -2.02, HBA 12, HBD 8, PSA 280.35, QED 0.09
Compound (SMILES): NCC(=O)NCC1CC1(C(=O)N1CCc2ccccc21)c1ccccc1
InChIKey: WRXKFTMLELOBNB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 349.43, ALogP 1.61, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIKey: KWWODZMHQNKZHP-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.52, ALogP 2.99, HBA 6, HBD 3, PSA 116.17, QED 0.34
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)C2CN(c3ccccc3)CC2C1
InChIKey: NIKYPYAIHGCRMC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 358.53, ALogP 4.86, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)C2CN(c3ccccn3)CC2C1
InChIKey: QFURDKZFPGIQLC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 359.52, ALogP 4.26, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)C2CN(C3CCCC3)CC2C1
InChIKey: MJQVOFAVZVQEPV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 350.55, ALogP 4.6, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC(C)N1CC2CC=C(c3ccc(CCN4CCCC4)cc3)C2C1
InChIKey: XYXLEKOLPWSLEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 324.51, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc(OC2CCCCO2)cc1)/C=C/c1ccc(OC2CCCCO2)cc1
InChIKey: QTTNVKXIUZLBIA-FNCQTZNRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in Sprague-Dawley rat leydig cells at 100 uM
Measurement: IC50 = 17239 nM (pChEMBL 4.760000228881836)
Descriptors: MW 434.53, ALogP 5.79, HBA 5, HBD 0, PSA 53.99, QED 0.49
Compound (SMILES): NCCc1c(C(c2[nH]c3cc(Br)ccc3c2CCNC(=O)C(F)(F)F)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]c2cc(Br)ccc12
InChIKey: IFCHILTVHARJQZ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase 1-mediated DNA relaxation
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 841.55, ALogP 8.27, HBA 5, HBD 4, PSA 125.77, QED 0.11
Compound (SMILES): NCCc1c(C(c2[nH]c3cc(Br)ccc3c2CCNC(=O)C(F)(F)F)c2c[nH]c3ccccc23)[nH]c2cc(Br)ccc12
InChIKey: YZRDPNPPJTVMET-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase 1-mediated DNA relaxation
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 701.39, ALogP 7.56, HBA 2, HBD 5, PSA 102.49, QED 0.11
Compound (SMILES): Cc1cc(C)cc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccccn3)n2)c1
InChIKey: AGKSAEJJQWDEES-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.5, ALogP 4.14, HBA 6, HBD 1, PSA 85.59, QED 0.53
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)nc(-c3ccccn3)n2)n1
InChIKey: ZKEREZNJKGRMFY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 462.54, ALogP 2.93, HBA 8, HBD 1, PSA 119.73, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(COCCC#N)C2)cc1
InChIKey: ILEMCOFCDBYSCT-SSEXGKCCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 548.68, ALogP 5.26, HBA 6, HBD 0, PSA 88.22, QED 0.38
Compound (SMILES): CCOc1ccc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccccn3)n2)cc1OC
InChIKey: PNLGKAIYTKSYNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 458.52, ALogP 3.93, HBA 8, HBD 1, PSA 104.05, QED 0.43
Compound (SMILES): COCCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: BIEOWMRLZMSLDE-WJOKGBTCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 567.73, ALogP 5.38, HBA 6, HBD 0, PSA 73.66, QED 0.32
Compound (SMILES): O=C(c1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIKey: XJMNPICMVHZPRP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 481.55, ALogP 5.87, HBA 3, HBD 0, PSA 38.13, QED 0.37
Compound (SMILES): CC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: ZOVVXQFUXIVSFR-FZMZJTMJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 384.39, ALogP 0.21, HBA 6, HBD 6, PSA 167.63, QED 0.33
Compound (SMILES): COc1nc(NCCCCN(C)C)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2C)ccc1C
InChIKey: URQPVDYOROHODX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 558.61, ALogP 5.38, HBA 7, HBD 3, PSA 108.48, QED 0.27
Compound (SMILES): COc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)ccc1C
InChIKey: AUXWRZFXSWNNSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 637.64, ALogP 5.95, HBA 8, HBD 3, PSA 111.72, QED 0.2
Compound (SMILES): Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(NC2Cc3ccccc3C2)n1
InChIKey: WEGZAQQQNAZHTD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.55, ALogP 3.48, HBA 8, HBD 5, PSA 143.87, QED 0.26
Compound (SMILES): COc1nc(NCCCN2CCN(C)CC2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2C)ccc1C
InChIKey: IZGPDIJRXUJVSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 599.66, ALogP 4.67, HBA 8, HBD 3, PSA 111.72, QED 0.29
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(N)nc21
InChIKey: UFBIQEAFJOHPCC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.52, ALogP 3.66, HBA 8, HBD 4, PSA 136.77, QED 0.31
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(Cl)nc21
InChIKey: JGWMPVCHPKBZAZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.95, ALogP 4.73, HBA 7, HBD 3, PSA 110.75, QED 0.26
Compound (SMILES): CC(C)CN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C(C)CNC5=O)n2)CC1
InChIKey: QLMOSLLPTJWRHG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.65, ALogP 3.5, HBA 7, HBD 3, PSA 108.36, QED 0.47
Compound (SMILES): CC1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCN(CC(C)(C)C)CC5)cs4)cc3n21
InChIKey: GXDHJMHFSCNYBN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 522.68, ALogP 3.89, HBA 7, HBD 3, PSA 108.36, QED 0.47
Compound (SMILES): CC(N)COc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
InChIKey: NXJWRSVRPJAYKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.52, ALogP 3.54, HBA 10, HBD 3, PSA 145.49, QED 0.31
Compound (SMILES): CCN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C(C)CNC5=O)n2)CC1
InChIKey: GITCIQPIHDKHIG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.59, ALogP 2.87, HBA 7, HBD 3, PSA 108.36, QED 0.52
Compound (SMILES): CC(C)c1c(-c2nnc(N3CCN(C)CC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: IHOOKNMBJBLZPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 537.58, ALogP 3.57, HBA 10, HBD 2, PSA 116.72, QED 0.36
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NCc3ccccc3)sc2c1
InChIKey: SIUUYCCJGSHQET-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 447.59, ALogP 5.27, HBA 5, HBD 2, PSA 71.09, QED 0.38
Compound (SMILES): FCCOc1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: ISUMRTRTOVSWNW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity to pig cortical membrane dopamine D1 receptor
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 348.85, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): COc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)c(OCCF)cc1OC
InChIKey: XBXGSRGFTFVODB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity to pig cortical membrane dopamine D1 receptor
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.9, ALogP 4.03, HBA 5, HBD 0, PSA 34.17, QED 0.66
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)NS(C)(=O)=O)cc1
InChIKey: UDLGQJHWEZPISX-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 553.42, ALogP 2.18, HBA 8, HBD 2, PSA 136.46, QED 0.44
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: DSRYWCFQVDZVPR-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 462.33, ALogP 3.1, HBA 6, HBD 2, PSA 93.45, QED 0.56
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)NO)cc1
InChIKey: RVZYPCNWXCGBGD-INIZCTEOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 491.33, ALogP 2.61, HBA 7, HBD 3, PSA 122.55, QED 0.35
Compound (SMILES): CC(C)N(C(=O)C1(c2ccccc2)CC1CNC(=O)CN)C(C)C
InChIKey: LHEVFGSJGDXFCO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 1.66, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: PDLSPVLGWRRTFM-NRFANRHFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 2.85, HBA 6, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): C1=C(c2ccc(CCN3Cc4ccccc4C3)cc2)C2CN(Cc3ccccc3)CC2C1
InChIKey: JLAMKRXQRNZJDJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 420.6, ALogP 5.78, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)C2CN(CC3CC3)CC2C1
InChIKey: SMDURVDNVKUIAT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 336.52, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ccncc1
InChIKey: NOZPULFYDFZTCM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CN(C)C
InChIKey: NMRSWXVEITZBIQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): NCCc1c(C2(c3c[nH]c4ccccc34)NCCc3c2[nH]c2ccccc32)[nH]c2ccccc12
InChIKey: OAQQDJYICYMQEX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2 mediated DNA relaxation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.57, ALogP 5.07, HBA 2, HBD 5, PSA 85.42, QED 0.26
Compound (SMILES): COc1cc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccccn3)n2)cc(OC)c1
InChIKey: USHUMFPTMMCHJE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 444.5, ALogP 3.54, HBA 8, HBD 1, PSA 104.05, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: NZSRSKNDCCSSGY-KAVGSWPWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 352.39, ALogP 3.94, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(COCCO)C2)cc1
InChIKey: ONRIJZVBAOPUHE-GDLZYMKVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 539.67, ALogP 4.34, HBA 6, HBD 1, PSA 84.66, QED 0.45
Compound (SMILES): COCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: OMKDFVUMRKROMY-SSEXGKCCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 553.7, ALogP 4.99, HBA 6, HBD 0, PSA 73.66, QED 0.37
Compound (SMILES): COCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIKey: IQSFLWKMHDHZDX-AREMUKBSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 515.58, ALogP 3.83, HBA 6, HBD 0, PSA 73.66, QED 0.43
Compound (SMILES): CC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: AEJMWTIBRVQCOF-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 368.39, ALogP 0.5, HBA 5, HBD 5, PSA 147.4, QED 0.43
Compound (SMILES): COc1nc(NCCN2CCOCC2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C
InChIKey: WUMDGSDOEVTXMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 558.56, ALogP 4.06, HBA 8, HBD 3, PSA 117.71, QED 0.36
Compound (SMILES): COc1nc(NC2CCN(C)CC2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C
InChIKey: COOKXSKUMOQNOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 542.56, ALogP 4.82, HBA 7, HBD 3, PSA 108.48, QED 0.39
Compound (SMILES): COc1cc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)ncn1
InChIKey: UMUMICJAIKJENX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.39, ALogP 2.93, HBA 6, HBD 3, PSA 102.16, QED 0.59
Compound (SMILES): Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2nc[nH]c2n1
InChIKey: JWVMREBPZBOKLZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.41, ALogP 2.38, HBA 7, HBD 5, PSA 147.63, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(Cl)nc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1OC
InChIKey: LPHXFTMNTFJRTL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 489.96, ALogP 5.26, HBA 7, HBD 3, PSA 111.39, QED 0.23
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1OC
InChIKey: HBRMORUNTHMOAD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.52, ALogP 4.61, HBA 7, HBD 3, PSA 111.39, QED 0.33
Compound (SMILES): CC1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C(C)CNC5=O)n2)CC1
InChIKey: NLDBMECQYGNKCF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 465.58, ALogP 3.96, HBA 6, HBD 3, PSA 105.12, QED 0.54
Compound (SMILES): CC1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NCC(C)(C)C)cs4)cc3n21
InChIKey: JGNZTJUQNULPSL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 439.54, ALogP 3.43, HBA 6, HBD 3, PSA 105.12, QED 0.58
Compound (SMILES): CC(C)c1c(-c2nnc(N3CCC(N)CC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: NLNSEABQNGLUMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.58, ALogP 3.74, HBA 10, HBD 3, PSA 139.5, QED 0.32
Compound (SMILES): CC1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCOCC5)cs4)cc3n21
InChIKey: SBSVNMNWUNRGBH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.52, ALogP 2.56, HBA 7, HBD 3, PSA 114.35, QED 0.56
Compound (SMILES): FCCOc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: INXHZFDLASUEAY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity to pig cortical membrane dopamine D1 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.85, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(C)c1c(-c2nnc(NCCCCN)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: ZWBUEQUTXFJDFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.56, ALogP 3.97, HBA 10, HBD 4, PSA 148.29, QED 0.21
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)c(OCCF)cc1OC
InChIKey: KPFBQVMYZMGXQK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity to pig cortical membrane dopamine D1 receptor
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 404.48, ALogP 3.38, HBA 6, HBD 0, PSA 43.4, QED 0.64
Compound (SMILES): COc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)ccc1OCCF
InChIKey: VVRAANFGOIKBRD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity to pig cortical membrane dopamine D1 receptor
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 378.88, ALogP 4.02, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=S)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: KAPPMFUDCROIMR-INIZCTEOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 492.38, ALogP 3.72, HBA 6, HBD 2, PSA 93.45, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(Cc2cccc(OCCF)c2)CC1
InChIKey: FTRMVNZQPKCUAS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity to pig cortical membrane dopamine D1 receptor
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.43, ALogP 3.37, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cccn2C)C(=O)O)cc1
InChIKey: MNQPNRJJCPTCFB-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.43, ALogP 1.22, HBA 7, HBD 2, PSA 115.45, QED 0.61
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(C)noc2C)C(=O)O)cc1
InChIKey: KNSNCKFGKKFIGH-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.43, ALogP 1.49, HBA 8, HBD 2, PSA 136.55, QED 0.58
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2sccc2Cl)C(=O)O)cc1
InChIKey: CKVRPDLELYWMQI-AWEZNQCLSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.9, ALogP 2.6, HBA 7, HBD 2, PSA 110.52, QED 0.58
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)C(C)C)cc2)cc1
InChIKey: BEGMRZSKEXZQQD-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 2.2, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C)cc2)cc1
InChIKey: QTXVUOFTEGYFFX-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 2.2, HBA 6, HBD 3, PSA 116.17, QED 0.43
Compound (SMILES): CCS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C)cc2)cc1
InChIKey: KATLUBNAFTZQRL-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1cccnc1
InChIKey: SKEKTDQXWYTVGO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): O=C1CCCN1CCc1ccc(C2=CCC3CN(Cc4ccccc4)CC23)cc1
InChIKey: ZBSRSMRKEMXADB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 386.54, ALogP 4.39, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): COc1ccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1
InChIKey: JDMACDSDZWBSHO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 391.91, ALogP 4.74, HBA 6, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1ccccc1Cl
InChIKey: GRFQAUITCWORHS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 361.88, ALogP 4.74, HBA 5, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): O=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1ccccc1Cl
InChIKey: JDCSVKZQHUSGTB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 396.32, ALogP 5.39, HBA 5, HBD 1, PSA 54.88, QED 0.46
Compound (SMILES): COCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccccc1)C2
InChIKey: WAWMUQMTWOCWRK-AREMUKBSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 497.59, ALogP 3.69, HBA 6, HBD 0, PSA 73.66, QED 0.44
Compound (SMILES): COCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIKey: RROWGHHVPJSOMA-HHHXNRCGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 511.62, ALogP 4, HBA 6, HBD 0, PSA 73.66, QED 0.43
Compound (SMILES): CC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: MKODWSWFPOSLLD-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.49, ALogP 2.46, HBA 4, HBD 4, PSA 127.17, QED 0.46
Compound (SMILES): CCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: QAFAJQWSDBZGNB-AREMUKBSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 549.59, ALogP 5.48, HBA 5, HBD 0, PSA 64.43, QED 0.29
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc1F
InChIKey: ZQGVNCZTGPFGSM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.46, ALogP 4.18, HBA 7, HBD 1, PSA 95.07, QED 0.49
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c(Oc2ccccc2)n1
InChIKey: GSKDHAVJCUTIGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 521.5, ALogP 6.14, HBA 6, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc(NCCN2CCOCC2)nc1Oc1ccccc1
InChIKey: WGALYVGOLFTUBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 620.63, ALogP 5.84, HBA 8, HBD 3, PSA 117.71, QED 0.2
Compound (SMILES): CC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIKey: UOJKOYVPHFAXMP-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.45, ALogP 1.95, HBA 4, HBD 4, PSA 127.17, QED 0.51
Compound (SMILES): COc1cc(OC)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIKey: USMMKDXKVKAWCC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.42, ALogP 2.94, HBA 7, HBD 3, PSA 111.39, QED 0.54
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3C)ccc2C)c(OC)n1
InChIKey: HDZJMFILKBJUIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 473.46, ALogP 4.67, HBA 6, HBD 3, PSA 105.24, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2ncccn2)cc1
InChIKey: MYDIPHROYRTYRS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 319.37, ALogP 2.92, HBA 5, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): Cc1cc(C)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIKey: FDBGKYDLLNFNLR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 347.42, ALogP 3.54, HBA 5, HBD 3, PSA 92.93, QED 0.61
Compound (SMILES): CC1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCN(C)CC5)cs4)cc3n21
InChIKey: DZCMVCGUUJNMQE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.57, ALogP 2.48, HBA 7, HBD 3, PSA 108.36, QED 0.55
Compound (SMILES): CC(C)c1c(-c2nnc(NCCCN(C)C)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: NATXHFKXFMNQDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 539.59, ALogP 4.18, HBA 10, HBD 3, PSA 125.51, QED 0.24
Compound (SMILES): CC1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCCCC5)cs4)cc3n21
InChIKey: AXEOOGDKIBIWSA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.55, ALogP 3.72, HBA 6, HBD 3, PSA 105.12, QED 0.56
Compound (SMILES): CNCCCNc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
InChIKey: YXVBGKJDCKGSED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 525.56, ALogP 3.84, HBA 10, HBD 4, PSA 134.3, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(OCCF)cc2)CC1
InChIKey: RLXWQKHLDFBDJH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity to pig cortical membrane dopamine D1 receptor
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 344.43, ALogP 3.37, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): CC(C)c1c(-c2nnc(NCCCN)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: GOZLZTGPYFRJDJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 511.54, ALogP 3.58, HBA 10, HBD 4, PSA 148.29, QED 0.23
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCF
InChIKey: FKHJOYFNYFVDRF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity to pig cortical membrane dopamine D1 receptor
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 374.46, ALogP 3.37, HBA 5, HBD 0, PSA 34.17, QED 0.71
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cccnc2Cl)C(=O)O)cc1
InChIKey: PWLBENPPAZYTLF-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 442.86, ALogP 1.93, HBA 7, HBD 2, PSA 123.41, QED 0.54
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cc(F)ccc2Cl)C(=O)O)cc1
InChIKey: GRCQDFIJVDYPTO-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 459.86, ALogP 2.67, HBA 6, HBD 2, PSA 110.52, QED 0.56