lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1F)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
InChIKey: IPALSRHCJWQJKQ-DEOSSOPVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.52, ALogP 4.93, HBA 3, HBD 2, PSA 78.09, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
InChIKey: WMBSUDUVFFGTTA-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.51, ALogP 3.92, HBA 4, HBD 2, PSA 83.02, QED 0.49
Compound (SMILES): Cc1cc2[nH]c(C(=O)NC3CCCCC3)c(CCc3ccccc3)c2cc1C(=O)O
InChIKey: VXYAOAKGBVXRKX-UHFFFAOYSA-N
Target: Segment polarity protein dishevelled homolog DVL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14640
Assay: Antagonist activity at human Dvl1 assessed as inhibition of interaction between Dvl1 PDZ domain and Fz7 PDZ domain by alphaScreen assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 404.51, ALogP 5.02, HBA 2, HBD 3, PSA 82.19, QED 0.54
Compound (SMILES): COc1ccccc1-c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
InChIKey: SNDVIPNTBBQYTB-DEOSSOPVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.56, ALogP 4.8, HBA 4, HBD 2, PSA 87.32, QED 0.41
Compound (SMILES): Cc1cc(C)n(-c2cnn(C)c(=O)c2-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: CUHMDYJWYPNQOZ-FQEVSTJZSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 540.41, ALogP 3.98, HBA 7, HBD 2, PSA 119.11, QED 0.37
Compound (SMILES): Cc1nccn1-c1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DPLDYOSZVXSHEI-IBGZPJMESA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 526.38, ALogP 3.67, HBA 7, HBD 2, PSA 119.11, QED 0.38
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: SIMKLZXUJGLRHO-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.46, ALogP 0.15, HBA 7, HBD 3, PSA 141.08, QED 0.43
Compound (SMILES): CCCCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: XAFDYZFDMXIOPG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 274.41, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): Cn1c(=N)n(CC(=O)c2cccc(Cl)c2)c2ccccc21
InChIKey: YDBIHPCEPNMDCJ-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.76, ALogP 3, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): CCCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: UJXZJZLGZRRPNH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 260.38, ALogP 2.16, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): Cn1c(=N)n(CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIKey: PUVXHJNHJICBBO-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.21, ALogP 3.1, HBA 4, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)CC1CNC
InChIKey: OCYYUEJRVUGFGH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 260.38, ALogP 2.03, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cn1c(=N)n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: GXLWAPRPPMYBOD-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.21, ALogP 3.65, HBA 4, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(-c2ccccc2)ccc1O
InChIKey: NOWJEFRDKCFKTA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.36, ALogP 4.24, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): Nc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1
InChIKey: SIHOGFIUIPTDMD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 304.35, ALogP 3.89, HBA 3, HBD 3, PSA 75.35, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)ccc1O
InChIKey: ODBZGVNPNRYIIU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 227.26, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): COCCNC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: UYYDHYKNAJJBOE-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 552.72, ALogP 4.57, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(Cl)cc1
InChIKey: MBNGMHXKMKQYBP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 440.78, ALogP 5.5, HBA 5, HBD 1, PSA 54.88, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CNCCO)C2)cc1
InChIKey: RUNFOMITFPZXBV-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 538.69, ALogP 3.91, HBA 6, HBD 2, PSA 87.46, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccc(C)o3)n2)cc1
InChIKey: QXFYHXJSEUVRSG-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 = 10 nM (pChEMBL 8)
Descriptors: MW 389.42, ALogP 3.42, HBA 7, HBD 1, PSA 95.07, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(Cc3ccc(F)cc3)C2)cc1
InChIKey: BDUYECXHJXCGAN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 531.63, ALogP 5.72, HBA 4, HBD 0, PSA 55.2, QED 0.33
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)O)ccc21
InChIKey: XJQJTTIEQXXSFY-SVBPBHIXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 566.57, ALogP 3.27, HBA 6, HBD 4, PSA 161.31, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C)C2)cc1
InChIKey: DVDKEBCTGVWNBS-XMMPIXPASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 437.54, ALogP 4.36, HBA 4, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c(OC)n1
InChIKey: GRBLLKQGHHQICT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.43, ALogP 4.36, HBA 6, HBD 3, PSA 105.24, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(Cc3ccc(F)cc3)C2)cc1
InChIKey: UFCDLSDNOGFCJL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 573.71, ALogP 6.71, HBA 4, HBD 0, PSA 55.2, QED 0.27
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIKey: RCGKOYGIDIHLTP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 517.6, ALogP 5.41, HBA 4, HBD 0, PSA 55.2, QED 0.36
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N2CCCC2=O)c1)C(=O)NC1CCCCC1
InChIKey: NUXXROATVMQIKI-NJTBCWBZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 520.67, ALogP 2.94, HBA 5, HBD 4, PSA 110.77, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIKey: ROSDPTSFBCNKOB-RRWZXMNXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 494.64, ALogP 2.77, HBA 5, HBD 5, PSA 119.56, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
InChIKey: DOWZNQOSUNYIHR-DEOSSOPVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.53, ALogP 4.79, HBA 3, HBD 2, PSA 78.09, QED 0.45
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N2CCCS2(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: PXYHFUBZOJLFQW-NJTBCWBZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 556.73, ALogP 2.36, HBA 6, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: VVHIEIHZUOYBAF-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.57, ALogP 5.08, HBA 5, HBD 2, PSA 87.32, QED 0.37
Compound (SMILES): Cn1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: PGTKOGYRSWAQGX-QFIPXVFZSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 590.39, ALogP 5.87, HBA 5, HBD 2, PSA 101.29, QED 0.28
Compound (SMILES): Cn1ncc(-c2ccsc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: VDAVCTZCHJAJJR-FQEVSTJZSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 528.42, ALogP 4.91, HBA 6, HBD 2, PSA 101.29, QED 0.36
Compound (SMILES): Cn1ncc(-c2ccc3c(c2)OCO3)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: PSWUVNHTPHGXNB-NRFANRHFSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 566.4, ALogP 4.58, HBA 7, HBD 2, PSA 119.75, QED 0.34
Compound (SMILES): O=C1c2[nH]c3cc(-c4ccco4)nn3c(=O)c2CN1Cc1ccccc1
InChIKey: FJAKKZSOEKERPY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 346.35, ALogP 2.44, HBA 5, HBD 1, PSA 83.61, QED 0.62
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Sc2ccc(F)cc2)cc1
InChIKey: VPPPUOKULYHXCC-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.45, ALogP 1.61, HBA 6, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: QOLXVMJRZKRSEE-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 2535 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.38, ALogP 1.52, HBA 7, HBD 3, PSA 129.06, QED 0.44
Compound (SMILES): Cc1ccc(Sc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: GBUFCNZUHLSHNE-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 396.49, ALogP 1.78, HBA 6, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): NCC1CC1(C(=O)NCc1ccccc1)c1ccccc1
InChIKey: WLIAMZZYIMPMEA-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 280.37, ALogP 2.22, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CCN(C)C(=O)C1(c2ccccc2)CC1CN
InChIKey: LRQFAGSCSIOKKB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 232.33, ALogP 1.38, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): NCC1CC1(C(=O)Nc1ccccc1)c1ccccc1
InChIKey: CBSPAZYMJJLPIY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 266.34, ALogP 2.54, HBA 2, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): C/N=c1/n(C)c2ccccc2n1CC(=O)c1ccc(Cl)cc1
InChIKey: GUYAELRXLXUJFR-ZPHPHTNESA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.79, ALogP 3.05, HBA 4, HBD 0, PSA 39.29, QED 0.69
Compound (SMILES): COCC/N=c1/n(C)c2ccccc2n1CC(=O)c1ccc(Br)cc1
InChIKey: SBMLMCSYYOJPJE-VZCXRCSSSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.29, ALogP 3.17, HBA 5, HBD 0, PSA 48.52, QED 0.47
Compound (SMILES): Nc1cccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)c1
InChIKey: WJSKIWPSBKAGQW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 304.35, ALogP 3.89, HBA 3, HBD 3, PSA 75.35, QED 0.51
Compound (SMILES): Nc1ccccc1C(=O)Nc1cc(-c2ccccc2)ccc1O
InChIKey: KJFAHNPZCCTNNA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 304.35, ALogP 3.89, HBA 3, HBD 3, PSA 75.35, QED 0.51
Compound (SMILES): CCN(CC)C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: YWEJXMRKAAFWNX-HKBQPEDESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 550.74, ALogP 5.67, HBA 5, HBD 0, PSA 58.44, QED 0.38
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(F)cc1
InChIKey: ZDYQINDXPNAOKX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of histidine-tagged human recombinant SRC expressed in baculovirus system assessed as [gamma32P]ATP utilization after 10 mins by liquid scintillation counting using ATP as substrate
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 363.41, ALogP 4.36, HBA 5, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): CN(C)C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: WCIYRUISLVKIKJ-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 522.69, ALogP 4.89, HBA 5, HBD 0, PSA 58.44, QED 0.48
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C)C1
InChIKey: ZSXZJDQSKIQKLR-XMMPIXPASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 437.54, ALogP 4.36, HBA 4, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(CN4CCOCC4)cc3)nc(-c3ccc(C)o3)n2)n1
InChIKey: BZWHCCBCMLZMRR-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 486.58, ALogP 3.86, HBA 8, HBD 1, PSA 98.31, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(Cc3ccccc3)C2)cc1
InChIKey: XHWYNIILYAUVII-MGBGTMOVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 555.72, ALogP 6.57, HBA 4, HBD 0, PSA 55.2, QED 0.28
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(CN(C)C)cc3)nc(-c3ccc(C)o3)n2)n1
InChIKey: CVWQGNPVQUEBQT-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 444.54, ALogP 4.09, HBA 7, HBD 1, PSA 89.08, QED 0.46
Compound (SMILES): CCCCc1nc(C)n(Cc2sccc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: QVFVAKQHELFATN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 554.68, ALogP 5.23, HBA 9, HBD 1, PSA 115.65, QED 0.24
Compound (SMILES): CCOC(=O)C(N)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: APJKLGVYOURSOI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 395.48, ALogP 3.81, HBA 6, HBD 3, PSA 107.44, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: ZUDDCJNMVBIGEJ-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.57, ALogP 4.95, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: YEEHYSIRJFNKKW-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 456.57, ALogP 4.95, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: MVHHEYKAGNMTPY-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.57, ALogP 4.95, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): COc1cccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)c1
InChIKey: PJEBHQJNQWEKIY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.41, ALogP 3.99, HBA 5, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): CC(C)COC(=O)c1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2C3=O)cc1
InChIKey: IVQJGEWPPNCZGZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 399.45, ALogP 4.96, HBA 4, HBD 1, PSA 72.47, QED 0.48
Compound (SMILES): Cn1ncc(-c2cccc(OC(F)(F)F)c2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YOVYUHGVQIKEOH-QFIPXVFZSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 606.38, ALogP 5.75, HBA 6, HBD 2, PSA 110.52, QED 0.26
Compound (SMILES): Clc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: NBWOKGFVBQFLES-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4.4 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 286.81, ALogP 3.66, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): COc1ccc(-c2cnn(C)c(=O)c2-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)cc1
InChIKey: NDJMYLPSHMDPKZ-QHCPKHFHSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 552.41, ALogP 4.86, HBA 6, HBD 2, PSA 110.52, QED 0.32
Compound (SMILES): NCC1CC1(C(=O)NC1CC1)c1ccccc1
InChIKey: ZYQIUGBSDWKKMU-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 230.31, ALogP 1.18, HBA 2, HBD 2, PSA 55.12, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1
InChIKey: HNWIZDPHFDXSOR-BSSYVKIHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 832.89, ALogP -0.24, HBA 12, HBD 10, PSA 311.93, QED 0.06
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)[C@@H]2CN(C3CCCC3)C[C@@H]2C1
InChIKey: MJQVOFAVZVQEPV-XUZZJYLKSA-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 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 350.55, ALogP 4.6, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CCNC(=O)[C@@]1(c2ccccc2)CC1CN
InChIKey: UVKUMJGXPDEXSQ-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 218.3, ALogP 1.04, HBA 2, HBD 2, PSA 55.12, QED 0.79
Compound (SMILES): CC(C)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: XYXLEKOLPWSLEV-RBBKRZOGSA-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 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 324.51, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CC(O)c1nc2ccccc2n1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HJCMUYCNEHDUSS-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.32, ALogP 2.88, HBA 6, HBD 1, PSA 98.26, QED 0.44
Compound (SMILES): CC(=O)/N=c1/n(C)c2ccccc2n1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KINDVBHJJRWAHG-HNENSFHCSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.35, ALogP 2.22, HBA 6, HBD 0, PSA 99.5, QED 0.41
Compound (SMILES): C[S+]([O-])c1nc2ccccc2n1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GERVQWAVCOQJLT-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 343.36, ALogP 2.56, HBA 6, HBD 0, PSA 101.09, QED 0.31
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccno1
InChIKey: PJKKODCSSXAVBP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 280.28, ALogP 3.3, HBA 4, HBD 2, PSA 75.36, QED 0.72
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1nc2ccccc2s1
InChIKey: MJZCYPZNAVXULT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 346.41, ALogP 4.92, HBA 4, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccco1
InChIKey: SXQMRWJWAADCRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 279.3, ALogP 3.9, HBA 3, HBD 2, PSA 62.47, QED 0.71
Compound (SMILES): CN(C)C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIKey: IUXAJJWCPLUGKF-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 484.57, ALogP 3.73, HBA 5, HBD 0, PSA 58.44, QED 0.55
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(N(C)C)cc3)nc(-c3ccc(C)o3)n2)n1
InChIKey: WLMUFMKHAZAXJK-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.51, ALogP 4.09, HBA 7, HBD 1, PSA 89.08, QED 0.5
Compound (SMILES): O=C1c2ccccc2-c2ccc(CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)O)cc21
InChIKey: WHIHOGDWGBNLDT-SVBPBHIXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 538.56, ALogP 3.7, HBA 5, HBD 4, PSA 144.24, QED 0.22
Compound (SMILES): CN(C)C(=O)C(N)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: GITLEYILXCMHQX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 394.5, ALogP 3.34, HBA 5, HBD 3, PSA 101.45, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc(NC3Cc4ccccc4C3)nc(N3CCOCC3)n2)cc1
InChIKey: MEUFXVQREXAIML-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 536.64, ALogP 3.73, HBA 9, HBD 4, PSA 130.32, QED 0.25
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc(NCCN3CCOCC3)nc(NC3Cc4ccccc4C3)n2)cc1
InChIKey: XPFFRJLMCUESRV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 579.71, ALogP 3.64, HBA 10, HBD 5, PSA 142.35, QED 0.17
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: VRINBNQEDRRWEB-KRWDZBQOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 380.47, ALogP 3.28, HBA 4, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): CC1(C)CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCN(Cc6ccccc6)CC5)cs4)cc3n21
InChIKey: XGMZRFLQBXOCKP-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 556.69, ALogP 4.22, HBA 7, HBD 3, PSA 108.36, QED 0.33
Compound (SMILES): O=C(Nc1nc(C(=O)NC2CCN(Cc3ccccc3)CC2)cs1)c1ccc2cc3n(c2c1)C1(CCC1)CNC3=O
InChIKey: QXQDLEUEUWFHGW-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 568.7, ALogP 4.37, HBA 7, HBD 3, PSA 108.36, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: BQHHJAOVGQMBIV-NRFANRHFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 445.55, ALogP 4.08, HBA 5, HBD 2, PSA 83.02, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1-n1cccc1)[C@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: BQHHJAOVGQMBIV-OAQYLSRUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 445.55, ALogP 4.08, HBA 5, HBD 2, PSA 83.02, QED 0.44
Compound (SMILES): Cc1ccc2oc(C(=O)c3ccccc3)c(-c3cnc4c(c3)COc3ccccc3-4)c2c1
InChIKey: KNXUGNKMCBFFLM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 417.46, ALogP 6.59, HBA 4, HBD 0, PSA 52.33, QED 0.31
Compound (SMILES): O=C(CN1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O)Nc1ccc(O)cc1
InChIKey: ZVBCJZPPCFDOID-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 503.35, ALogP 3.73, HBA 4, HBD 2, PSA 86.71, QED 0.32
Compound (SMILES): Cn1ncc(-c2ccc(F)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YZOVQSYKZPZDRM-QFIPXVFZSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 540.38, ALogP 4.99, HBA 5, HBD 2, PSA 101.29, QED 0.34
Compound (SMILES): Cn1ncc(-c2ccc(C#N)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: RHXFXUSYPHIBOD-QHCPKHFHSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 547.4, ALogP 4.72, HBA 6, HBD 2, PSA 125.08, QED 0.35
Compound (SMILES): Cn1ncc(-c2ccc(C(N)=O)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: CYCWDNHBPJXLCT-QFIPXVFZSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 565.41, ALogP 3.95, HBA 6, HBD 3, PSA 144.38, QED 0.3
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccccc2)cc1
InChIKey: HMCYLAUUSNONFW-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP 1.11, HBA 6, HBD 3, PSA 116.17, QED 0.5
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1
InChIKey: JLDPRWUTMGAVLL-AZGAKELHSA-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 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 372.56, ALogP 4.86, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)[C@@H]2CN(CC3CC3)C[C@@H]2C1
InChIKey: SMDURVDNVKUIAT-JTHBVZDNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 336.52, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIKey: JLDPRWUTMGAVLL-RSXGOPAZSA-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 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 372.56, ALogP 4.86, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): CC(=O)c1nc2cc(-c3ccccc3)ccc2n1CC(=O)c1ccc(Br)cc1
InChIKey: WUZCKFGYMXQCFE-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.31, ALogP 5.55, HBA 4, HBD 0, PSA 51.96, QED 0.39
Compound (SMILES): CC(=O)c1nc2ccc(-c3ccccc3)cc2n1CC(=O)c1ccc(Br)cc1
InChIKey: AITVVSIIENKKOA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.31, ALogP 5.55, HBA 4, HBD 0, PSA 51.96, QED 0.39
Compound (SMILES): COc1ccc2c(c1)nc(C(C)=O)n2CC(=O)c1ccc(Br)cc1
InChIKey: BJJFMJOIXMKWCP-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.23, ALogP 3.89, HBA 5, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): COc1ccc2nc(C(C)=O)n(CC(=O)c3ccc(Br)cc3)c2c1
InChIKey: PQGWZCFRDZQCNG-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.23, ALogP 3.89, HBA 5, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(OC4CCCCO4)c(OC)c3)C2=O)ccc1OC1CCCCO1
InChIKey: AFUOQMUCKYYYDR-SIHVKLMXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in rat testis microsomes using [3H]-11-DHC as substrate assessed as formation of CORT after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 65430 nM (pChEMBL 4.179999828338623)
Descriptors: MW 534.65, ALogP 6.73, HBA 7, HBD 0, PSA 72.45, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1cc2ccccc2s1
InChIKey: INDKAFFKCPLOGO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 345.42, ALogP 5.53, HBA 3, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1cccnc1
InChIKey: CBBYQGDGVKKNMA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 290.32, ALogP 3.71, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccncc1
InChIKey: RTDBTBRGCJSIJF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 290.32, ALogP 3.71, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): C=CCNC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: QNOZPUFXCQQOPD-PMERELPUSA-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 534.7, ALogP 5.11, HBA 5, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): CN(C)C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccccc1)C2
InChIKey: HKUNJKBHBDFSIE-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 466.58, ALogP 3.59, HBA 5, HBD 0, PSA 58.44, QED 0.58
Compound (SMILES): CC(C)NC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: PTJIGZFENPOXHR-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 536.72, ALogP 5.33, HBA 5, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): CCC(CC)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: WHYADQGLYJJNCQ-PMACEKPBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 430.5, ALogP 2.73, HBA 4, HBD 4, PSA 127.17, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(NS(C)(=O)=O)cc3)nc(-c3ccc(C)o3)n2)n1
InChIKey: CJMZMTPUYHISPT-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.55, ALogP 3.4, HBA 8, HBD 2, PSA 132.01, QED 0.41
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc1C
InChIKey: YYXBTYUIXUEUTO-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 431.5, ALogP 4.35, HBA 7, HBD 1, PSA 95.07, QED 0.49
Compound (SMILES): O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OIUBYZLTFSLSBY-HMGRVEAOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.24
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc(NC3CC3)nc(NC3Cc4ccccc4C3)n2)cc1
InChIKey: PMDOCJVIMYUDCP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 506.61, ALogP 4.47, HBA 8, HBD 5, PSA 129.88, QED 0.21
Compound (SMILES): Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(N2CCOCC2)n1
InChIKey: OAYMDQYASRZPRZ-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 420.48, ALogP 1.74, HBA 9, HBD 4, PSA 144.31, QED 0.44
Compound (SMILES): CC(C)(C)CN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)n2)CC1
InChIKey: MJQUKUIDCUNAAB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.71, ALogP 4.21, HBA 7, HBD 3, PSA 108.36, QED 0.44
Compound (SMILES): Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(N2Cc3ccccc3C2)n1
InChIKey: AVXOGOQOFUDWQN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.52, ALogP 3.42, HBA 8, HBD 4, PSA 135.08, QED 0.33
Compound (SMILES): CC(C)(C)CN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C(C)(C)CNC5=O)n2)CC1
InChIKey: WWRZEFXYASLXQU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 536.7, ALogP 4.07, HBA 7, HBD 3, PSA 108.36, QED 0.46
Compound (SMILES): Cc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
InChIKey: RRCDIDZFPFOCPX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 453.45, ALogP 4.13, HBA 8, HBD 2, PSA 110.24, QED 0.45
Compound (SMILES): CN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)n2)CC1
InChIKey: GGVFNPFXQLBATK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.61, ALogP 2.8, HBA 7, HBD 3, PSA 108.36, QED 0.52
Compound (SMILES): CC(C)c1c(-c2nnc(OC3CCNCC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: AIAKFZWQGGMPFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 538.56, ALogP 3.95, HBA 10, HBD 3, PSA 131.5, QED 0.31
Compound (SMILES): CC(C)c1c(-c2nnco2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: SFRSGGPEGXPGFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.43, ALogP 3.82, HBA 8, HBD 2, PSA 110.24, QED 0.47
Compound (SMILES): Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YOUZAJBMSLTNRU-QHCPKHFHSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 600.48, ALogP 4.25, HBA 7, HBD 2, PSA 135.43, QED 0.31
Compound (SMILES): CCc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: WJGBWZYBCVVZMH-SFHVURJKSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 474.34, ALogP 3.74, HBA 5, HBD 2, PSA 101.29, QED 0.54
Compound (SMILES): Cn1ncc(-c2ccccc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: CMHZKJXTYSOXKN-QFIPXVFZSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 522.39, ALogP 4.85, HBA 5, HBD 2, PSA 101.29, QED 0.36
Compound (SMILES): O=C1CC(c2ccccc2)Oc2c1ccc1ccccc21
InChIKey: QEVIKVQRCYXXSA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase in placental microsomes
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 274.32, ALogP 4.55, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): c1ccc(OCc2cn(-c3ccccc3)nn2)cc1
InChIKey: YAMKQOLLUFRTQD-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88420
Assay: Inhibition of rat NaV1.6-mediated current expressed in human HEK293 cells by patch clamp assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 251.29, ALogP 2.85, HBA 4, HBD 0, PSA 39.94, QED 0.72