lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(=O)O)cc1
InChIKey: VVRIPMSPBSGFPZ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.3, ALogP 2.58, HBA 7, HBD 2, PSA 123.41, QED 0.54
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2c1ccc1ccccc21
InChIKey: XVZQPMBTMVZZAU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase in placental microsomes
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 290.32, ALogP 4.25, HBA 3, HBD 1, PSA 46.53, QED 0.73
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)Nc1cc(Cl)cc(Cl)c1
InChIKey: ZLKMYLKXFFQSEV-WBAQKLHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 733.66, ALogP 0.96, HBA 10, HBD 8, PSA 246.21, QED 0.1
Compound (SMILES): O=C1CC(c2cccc(O)c2)Oc2c1ccc1ccccc21
InChIKey: KUGDQDGPCBZWJX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase in placental microsomes
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 290.32, ALogP 4.25, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CC(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: HFAMBBILJIHLFF-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.79, ALogP 2.35, HBA 5, HBD 3, PSA 99.1, QED 0.54
Compound (SMILES): CC(C)C(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: QMFXBRFSLXUTKY-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 392.84, ALogP 2.99, HBA 5, HBD 3, PSA 99.1, QED 0.5
Compound (SMILES): FC1(F)CCN(CCc2ccc(C3=CCC4CN(Cc5ccccc5)CC34)cc2)C1
InChIKey: ARXINUPRMISVLG-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 408.54, ALogP 5.11, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): NCC1CC1(C(=O)C1NCCc2ccccc21)c1ccccc1
InChIKey: QSCRGZVJRUUPPV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 306.41, ALogP 2.36, HBA 3, HBD 2, PSA 55.12, QED 0.91
Compound (SMILES): OC[C@@H]1CCCN1CCc1ccc(C2=CCC3CN(Cc4ccccc4)CC23)cc1
InChIKey: CNPAPCMIYUFOOZ-AYIJWJHJSA-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 402.58, ALogP 4.22, HBA 3, HBD 1, PSA 26.71, QED 0.75
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ccccn1
InChIKey: XYNHEKMBRVZVQR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.47, ALogP 3, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ccc[nH]1
InChIKey: SZXFAVGUAGOGII-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 325.46, ALogP 2.93, HBA 2, HBD 2, PSA 48.13, QED 0.78
Compound (SMILES): O=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1ccc(F)cc1
InChIKey: GPICYOXDOHPDFD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 379.87, ALogP 4.88, HBA 5, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(Cl)cc1
InChIKey: IGJJUKKHOIAHIX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 361.88, ALogP 4.74, HBA 5, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccc1Cl
InChIKey: WXXFWDYVXQHEJU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.87, ALogP 4.88, HBA 5, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: SLKURXRZHJOZOD-RUZDIDTESA-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 535.56, ALogP 5.09, HBA 5, HBD 0, PSA 64.43, QED 0.41
Compound (SMILES): O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccccc1Cl
InChIKey: ORNALFBTQOYCMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 379.87, ALogP 4.88, HBA 5, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: KEWIBZFESTXMFD-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 523.67, ALogP 5.37, HBA 5, HBD 0, PSA 64.43, QED 0.44
Compound (SMILES): COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: PDLFLFQYVXUBDM-XMMPIXPASA-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 521.54, ALogP 4.7, HBA 5, HBD 0, PSA 64.43, QED 0.46
Compound (SMILES): Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccncc2)C3)cc1
InChIKey: SKESTLBPFVXIPV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 468.55, ALogP 5.62, HBA 4, HBD 0, PSA 33.95, QED 0.38
Compound (SMILES): COc1cccc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIKey: DRTPSQJDXDUDEU-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 348.41, ALogP 3.54, HBA 5, HBD 3, PSA 89.27, QED 0.59
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cn1
InChIKey: HYTVQRGWHWAIPX-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 348.41, ALogP 3.54, HBA 5, HBD 3, PSA 89.27, QED 0.59
Compound (SMILES): Cc1ccc(C#N)c(OCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIKey: WRBPCQULAIVFTP-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 358.4, ALogP 3.68, HBA 5, HBD 2, PSA 101.03, QED 0.68
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2cccc(F)n2)cc1
InChIKey: WGZXNMYTKWFBCR-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 336.37, ALogP 3.67, HBA 4, HBD 3, PSA 80.04, QED 0.49
Compound (SMILES): CC(C)c1c(-c2nnc(NCC(C)(C)CN)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: RHBYGIDSEIHDRP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.59, ALogP 4.21, HBA 10, HBD 4, PSA 148.29, QED 0.23
Compound (SMILES): CC(C)c1c(-c2nnc(NCC(C)(C)N)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: YTYBFVQRVOHAAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 525.56, ALogP 3.97, HBA 10, HBD 4, PSA 148.29, QED 0.25
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCSCC1
InChIKey: BRURSPOWURURLR-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 632.94, ALogP 2.61, HBA 10, HBD 3, PSA 116.4, QED 0.29
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2ccc(S(C)(=O)=O)cc2Cl)C(=O)O)cc1
InChIKey: CIENDPDTDYSFMM-SFHVURJKSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 519.96, ALogP 1.94, HBA 8, HBD 2, PSA 144.66, QED 0.46
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCC(O)CC1
InChIKey: HGWXPRKOQIXJQM-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 630.9, ALogP 2.02, HBA 10, HBD 4, PSA 136.63, QED 0.25
Compound (SMILES): N#Cc1cccc(C2CC(=O)c3ccc4ccccc4c3O2)c1
InChIKey: HCTJSWLCQAJZAA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase in placental microsomes
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 299.33, ALogP 4.42, HBA 3, HBD 0, PSA 50.09, QED 0.67
Compound (SMILES): N#Cc1ccc(C2CC(=O)c3ccc4ccccc4c3O2)cc1
InChIKey: LIUTUDSSIWWZTA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase in placental microsomes
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 299.33, ALogP 4.42, HBA 3, HBD 0, PSA 50.09, QED 0.67
Compound (SMILES): CO[C@@H](CN(c1ccc(Oc2ccc(C)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: BNMLMEDMDSOEPR-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 2.07, HBA 6, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIKey: OJOSVTQXBSSCMQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase in placental microsomes
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 270.28, ALogP 3.11, HBA 4, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): O=C1CC(c2cccc(O)c2)Oc2cc(O)ccc21
InChIKey: MXNJBOFUFMJXOB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase in placental microsomes
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): NCC1CC1(C(=O)N1CCCc2ccccc21)c1ccccc1
InChIKey: NUAPUMDPHIFPBC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 306.41, ALogP 2.88, HBA 2, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): CO[C@H](CN(c1ccc(Oc2ccc(C)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: BNMLMEDMDSOEPR-QGZVFWFLSA-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 2.07, HBA 6, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): OC[C@H]1CCCN1CCc1ccc(C2=CCC3CN(Cc4ccccc4)CC23)cc1
InChIKey: CNPAPCMIYUFOOZ-JEUPEJDTSA-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 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 402.58, ALogP 4.22, HBA 3, HBD 1, PSA 26.71, QED 0.75
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)C2CN(Cc3ccccc3)CC2C1
InChIKey: JLDPRWUTMGAVLL-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 372.56, ALogP 4.86, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): CC1CCCN1CCc1ccc(C2=CCC3CN(Cc4ccccc4)CC23)cc1
InChIKey: OIHRIEUENZKCPW-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 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 386.58, ALogP 5.25, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): CN1CCN(CCc2ccc(C3=CCC4CN(Cc5ccccc5)CC34)cc2)CC1
InChIKey: WTJMJPZPMMIOOV-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 401.6, ALogP 4.01, HBA 3, HBD 0, PSA 9.72, QED 0.72
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccccc1Cl
InChIKey: ROHHUXKBFOQTFE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 440.78, ALogP 5.5, HBA 5, HBD 1, PSA 54.88, QED 0.42
Compound (SMILES): O=C(Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1)c1ccc(F)cc1
InChIKey: ZCTZROLDASTMAW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 390.42, ALogP 4.13, HBA 7, HBD 1, PSA 98.02, QED 0.29
Compound (SMILES): O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccc(Cl)cc1
InChIKey: YIGAJEDSJOASLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 379.87, ALogP 4.88, HBA 5, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: MQLYVQIGSYLRLH-MUUNZHRXSA-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 509.65, ALogP 4.98, HBA 5, HBD 0, PSA 64.43, QED 0.49
Compound (SMILES): COc1ccc(CSc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
InChIKey: VODJFDOZEPTOQI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.45, ALogP 4.23, HBA 6, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIKey: RGLSTIMKKNKDQQ-RUZDIDTESA-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 467.57, ALogP 3.99, HBA 5, HBD 0, PSA 64.43, QED 0.57
Compound (SMILES): COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIKey: FYVABXFXVMYQBW-XMMPIXPASA-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 471.53, ALogP 3.82, HBA 5, HBD 0, PSA 64.43, QED 0.57
Compound (SMILES): CC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CERYYXRBRYOZMX-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 391.42, ALogP 1.28, HBA 4, HBD 5, PSA 142.96, QED 0.44
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(F)c(F)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: RSMDEAIXWSAVMJ-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 423.42, ALogP 4.31, HBA 6, HBD 1, PSA 85.84, QED 0.52
Compound (SMILES): Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2cccnc2)C3)cc1
InChIKey: NNNYOHDJEYLLKD-UHFFFAOYSA-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 468.55, ALogP 5.62, HBA 4, HBD 0, PSA 33.95, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2ccccn2)cc1
InChIKey: XWGFYVXXAQCIQE-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 335.43, ALogP 4.21, HBA 4, HBD 2, PSA 68.01, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2cc(Cl)ccc2C)cc1
InChIKey: WVKXFCCKIKSZJI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.99, ALogP 4.55, HBA 3, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCCC1
InChIKey: LPUWUJKXBAJQPQ-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 600.87, ALogP 2.65, HBA 9, HBD 3, PSA 116.4, QED 0.3
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCC1
InChIKey: LNSSSKHVPAVKJO-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 586.84, ALogP 2.26, HBA 9, HBD 3, PSA 116.4, QED 0.31
Compound (SMILES): C[C@H]1CN([C@@H]2CC[C@@]3(CCO[C@H]3OCc3cc(F)cc(C(F)(F)F)c3)C2)CC[C@@]12C=Cc1ccccc12
InChIKey: MGGAVHMSVGABJH-NDVSTMMLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in human monocytes
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 515.59, ALogP 6.95, HBA 3, HBD 0, PSA 21.7, QED 0.41
Compound (SMILES): COc1ccc2c(c1)OC(c1cccc(O)c1)CC2=O
InChIKey: YETISVQJYRETIF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase in placental microsomes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 270.28, ALogP 3.11, HBA 4, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: UNYQRNBJIKAMKU-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.42, ALogP 1.92, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): C[C@H]1CN([C@@H]2CC[C@@]3(CCO[C@@H]3OCc3cc(F)cc(C(F)(F)F)c3)C2)CC[C@@]12C=Cc1ccccc12
InChIKey: MGGAVHMSVGABJH-WTKACWAISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in human monocytes
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 515.59, ALogP 6.95, HBA 3, HBD 0, PSA 21.7, QED 0.41
Compound (SMILES): Cc1ccc(Oc2ccc(N(CC(C)(O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: VAYOACRDUZWWKM-UHFFFAOYSA-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 0.49
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ccco1
InChIKey: RBGQVIWIAYEYFG-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 326.44, ALogP 3.2, HBA 3, HBD 1, PSA 45.48, QED 0.81
Compound (SMILES): NCC1CC1(C(=O)N1CCCCCC1)c1ccccc1
InChIKey: PZVMCTLCQFNWSD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 272.39, ALogP 2.31, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): Cn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(C(F)(F)F)c21
InChIKey: OBMNKSXZMVBGPZ-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 367.76, ALogP 4.01, HBA 4, HBD 1, PSA 50.78, QED 0.7
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1cnco1
InChIKey: PGQYZXSMJFWTHI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 327.43, ALogP 2.59, HBA 4, HBD 1, PSA 58.37, QED 0.81
Compound (SMILES): COc1cccc2c1n(C)c(=N)n2CC(=O)c1ccc(Br)cc1
InChIKey: AWIVKEWGSVTBKA-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 374.24, ALogP 3.11, HBA 5, HBD 1, PSA 60.01, QED 0.71
Compound (SMILES): O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccc(F)cc1
InChIKey: WBVGJYCBBLEJDV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 363.41, ALogP 4.36, HBA 5, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): CN1CCN(C[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)CC1
InChIKey: CRNBLUOPQLCADK-YTTGMZPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 577.77, ALogP 4.58, HBA 6, HBD 0, PSA 61.68, QED 0.44
Compound (SMILES): COc1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1
InChIKey: PDAYHGJHVAXFEJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.91, ALogP 4.74, HBA 6, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccccc1)C2
InChIKey: IKRBNDCVQKJNNL-XMMPIXPASA-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 453.54, ALogP 3.68, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CN3CCOCC3)C2)cc1
InChIKey: GGJJEBNVSUSMAO-HKBQPEDESA-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 564.73, ALogP 4.66, HBA 6, HBD 0, PSA 67.67, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CO)C2)cc1
InChIKey: CIJCJPHZCXBSOM-HHHXNRCGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 495.62, ALogP 4.32, HBA 5, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO)C1
InChIKey: ZSOYCCGDQFNMCS-HSZRJFAPSA-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 457.5, ALogP 3.16, HBA 5, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccccn2)C3)cc1
InChIKey: ZJBUZFTUQSSYEH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.55, ALogP 5.62, HBA 4, HBD 0, PSA 33.95, QED 0.38
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)Cc3cc(F)cc(F)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: MBJVDWRCIGPBCQ-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 423.42, ALogP 4.31, HBA 6, HBD 1, PSA 85.84, QED 0.52
Compound (SMILES): Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccccc2)C3)cc1
InChIKey: WFSIGTBJUNJKRG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 467.56, ALogP 6.23, HBA 3, HBD 0, PSA 21.06, QED 0.35
Compound (SMILES): O=C(CSc1nc2ccc(NC(=O)c3ccccc3Br)cc2s1)NCCc1ccccc1
InChIKey: ZBNHYUPVZXORPI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 526.48, ALogP 5.76, HBA 5, HBD 2, PSA 71.09, QED 0.29
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)C(=O)c4ccccc4)cc3)cc2)nc(C)n1
InChIKey: BYEFPUXSXQNOAP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 514.56, ALogP 4.21, HBA 7, HBD 2, PSA 135.19, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2Cl)cc1
InChIKey: OMZAXRLFGXTIQH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 458.92, ALogP 4.21, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): CC(C)Nc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
InChIKey: AVSVDPPALUYPPZ-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 496.52, ALogP 4.64, HBA 9, HBD 3, PSA 122.27, QED 0.32
Compound (SMILES): CC(C)c1c(-c2nnc(NCCO)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: FXFJPJRHXSPGDP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 498.49, ALogP 3.22, HBA 10, HBD 4, PSA 142.5, QED 0.27
Compound (SMILES): CCCNc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
InChIKey: RDIYHPCEDLSJLN-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 496.52, ALogP 4.64, HBA 9, HBD 3, PSA 122.27, QED 0.31
Compound (SMILES): CN1CCN(C(=O)[C@H]2S[C@@H](n3cnc4c(NCc5cccc(I)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O)CC1
InChIKey: MYBNXQKFNAUZPY-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 629.91, ALogP 1.81, HBA 10, HBD 3, PSA 119.64, QED 0.29
Compound (SMILES): CCN(C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: REMDNJBPGYCGTO-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 650.93, ALogP 4.09, HBA 9, HBD 3, PSA 116.4, QED 0.2
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCCCC1
InChIKey: UIMMMRXEOXHKFQ-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 614.9, ALogP 3.04, HBA 9, HBD 3, PSA 116.4, QED 0.3
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CC[C@@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: BWWUOZUJVUFGJV-OJKOBIMHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in human monocytes
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 528.63, ALogP 6.96, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: BMSDLUUZGPIUGG-MRXNPFEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.42, ALogP 1.42, HBA 6, HBD 3, PSA 116.17, QED 0.49
Compound (SMILES): CCCc1cccc2c1n(C)c(=N)n2CC(=O)c1ccc(Cl)cc1
InChIKey: JDZGIFFBNRYBOR-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.84, ALogP 3.95, HBA 4, HBD 1, PSA 50.78, QED 0.7
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ncco1
InChIKey: NCRFMJNGTNNKEE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 327.43, ALogP 2.59, HBA 4, HBD 1, PSA 58.37, QED 0.81
Compound (SMILES): Cn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21
InChIKey: PLMCHRDOZVTOMW-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 334.21, ALogP 3.65, HBA 4, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): CN(C)c1ccc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIKey: XRJCFZUOXQVWGF-NWILIBCHSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.5, ALogP 5.04, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): C1=C(c2ccc(CCN3CCOCC3)cc2)C2CN(Cc3ccccc3)CC2C1
InChIKey: UNRGMCLRRBQICS-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 388.56, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CN(C)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIKey: GPXHIYXWGUYGHF-MXWIWYRXSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.47, ALogP 4.65, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIKey: JWTSVUUPJIIXTO-KAVGSWPWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 in human testis microsomes
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 320.44, ALogP 4.11, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCOCC2)C1
InChIKey: UOWXQTQXUROMFM-MHZLTWQESA-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 508.62, ALogP 3.36, HBA 6, HBD 0, PSA 67.67, QED 0.53
Compound (SMILES): CC(C)CN(CCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: SOQUXQODIUOSQE-SFHVURJKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.42, ALogP 2.68, HBA 3, HBD 4, PSA 127.17, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CN3CCCCC3)C2)cc1
InChIKey: DOLSDPWCNNSYNQ-YTTGMZPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 562.76, ALogP 5.82, HBA 5, HBD 0, PSA 58.44, QED 0.39
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO)C1
InChIKey: SXSIVGSTMFKFCH-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 439.51, ALogP 3.02, HBA 5, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): CC(C)CN(CP(=O)(O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: IQHFJQXJLKTGJO-KRWDZBQOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 408.39, ALogP 2.64, HBA 3, HBD 4, PSA 127.17, QED 0.5
Compound (SMILES): Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(c2ccccc2)C3)cc1
InChIKey: KHCJTDGBXVYTEN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.54, ALogP 6.23, HBA 3, HBD 0, PSA 21.06, QED 0.37
Compound (SMILES): COc1cc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc(OC)c1
InChIKey: ZNHZMFMDDLFSPW-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 447.5, ALogP 4.05, HBA 8, HBD 1, PSA 104.3, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc1OC
InChIKey: XZMJQJMORVMAJZ-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 447.5, ALogP 4.05, HBA 8, HBD 1, PSA 104.3, QED 0.46
Compound (SMILES): CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: WQAFOQHZNVQHFW-KEPSJGTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 562.76, ALogP 3.89, HBA 5, HBD 4, PSA 110.77, QED 0.3
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccc(C)cc2OC)ccc1OC(=O)c1ccc(Cl)cc1
InChIKey: ISOOJPSEFTYBDG-JFLMPSFJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 466.92, ALogP 5.04, HBA 6, HBD 1, PSA 86.22, QED 0.22
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N2CCCC2)cc(N2CCCC2=O)c1)C(=O)NC1CCCCC1
InChIKey: JMVWEZMBTQMNME-RJSONGRPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 589.78, ALogP 3.54, HBA 6, HBD 4, PSA 114.01, QED 0.3
Compound (SMILES): CNc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
InChIKey: KDTMLCXQOWKVOF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.47, ALogP 3.86, HBA 9, HBD 3, PSA 122.27, QED 0.37
Compound (SMILES): CC(C)c1c(-c2nnc(N(C)C)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: DQBDGBGYLBNZBT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 482.5, ALogP 3.88, HBA 9, HBD 2, PSA 113.48, QED 0.41
Compound (SMILES): CC(C)c1c(-c2nnc(CN3CCC(O)C3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: PSWINLFZCCUNQW-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 538.56, ALogP 3.38, HBA 10, HBD 3, PSA 133.71, QED 0.31
Compound (SMILES): CN(CCO)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XCHYITXDTFKRLZ-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 604.86, ALogP 1.48, HBA 10, HBD 4, PSA 136.63, QED 0.23
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MZEXKOVEDRMBNG-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 426.93, ALogP 1.26, HBA 9, HBD 3, PSA 116.4, QED 0.63
Compound (SMILES): CCCN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: KLCIFIUHOLBBDX-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 602.89, ALogP 2.9, HBA 9, HBD 3, PSA 116.4, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(CN2Cc3c([nH]c4cc(-c5ccco5)nn4c3=O)C2=O)c1
InChIKey: SUTNAJWMQOEALI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 403.4, ALogP 2.4, HBA 6, HBD 2, PSA 112.71, QED 0.54
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ZGHAVCDDQXZSFI-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 412.9, ALogP 0.87, HBA 9, HBD 3, PSA 116.4, QED 0.63
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: WUDIIDPVRNKUNH-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.87, ALogP 1.55, HBA 6, HBD 3, PSA 116.17, QED 0.45
Compound (SMILES): NCC1CC1(C(=O)N1CCOCC1)c1ccccc1
InChIKey: YLMUIVZGFNCEHD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 260.34, ALogP 0.76, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): Cc1ccc(Oc2ccc(N(CCC(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: JZMCRZFBCUTVMT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.42, ALogP 2.45, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): NCC1CC1(C(=O)N1CCCCC1)c1ccccc1
InChIKey: HFDKMRZLKAZCKK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 258.37, ALogP 1.92, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCC(OC)OC
InChIKey: KGCAQBRBCVWBSF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 334.46, ALogP 2.02, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): Cc1ccc(Oc2ccc(N(CC(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: VOASHVXIDJYPJH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 350.4, ALogP 2.06, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): C1=C(c2ccc(CCN3CCCCC3)cc2)C2CN(Cc3ccccc3)CC2C1
InChIKey: PIXCEKNYGPOYDB-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 386.58, ALogP 5.25, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Cc1cccc2c1n(C)c(=N)n2CC(=O)c1ccc(Cl)cc1
InChIKey: XAKONVGNKHFQIL-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 = 100 nM (pChEMBL 7)
Descriptors: MW 313.79, ALogP 3.3, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): CN(C)CCCOc1ccc(/C=C2\CC/C(=C\c3ccc(OCCCN(C)C)cc3)C2=O)cc1
InChIKey: AKERQZTUCNLYPR-CDTUYSNOSA-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 = 4171 nM (pChEMBL 5.380000114440918)
Descriptors: MW 462.63, ALogP 5.18, HBA 5, HBD 0, PSA 42.01, QED 0.32
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCCCC2)C1
InChIKey: MXCCVPFKPUFGLO-NDEPHWFRSA-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 506.65, ALogP 4.52, HBA 5, HBD 0, PSA 58.44, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CN3CCCC3)C2)cc1
InChIKey: DJIPAQKYTMAKDS-HKBQPEDESA-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 548.73, ALogP 5.43, HBA 5, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCCC2)C1
InChIKey: OYLSEWFMYDVUSK-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 510.61, ALogP 4.27, HBA 5, HBD 0, PSA 58.44, QED 0.51
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: XOLXAYPVGNVIAI-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 491.51, ALogP 5.07, HBA 4, HBD 0, PSA 55.2, QED 0.48
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N)cc1)C2
InChIKey: JRONILRFTYPGNQ-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 438.53, ALogP 3.63, HBA 5, HBD 1, PSA 81.22, QED 0.63
Compound (SMILES): O=C(O)[C@H](Cc1ccc2ccccc2c1)NC(=O)N(CCN1C(=O)c2cccc3cccc(c23)C1=O)C[C@H](O)C(=O)O
InChIKey: GHAAEYINJLFABM-DQEYMECFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 569.57, ALogP 2.74, HBA 6, HBD 4, PSA 164.55, QED 0.21
Compound (SMILES): CC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: YSCAUSDTOSSZRE-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 402.45, ALogP 1.95, HBA 4, HBD 4, PSA 127.17, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIKey: SNMCLYVYUVDBPC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.62, ALogP 5.38, HBA 4, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): CCCCc1nc(C)n(Cc2cccs2)c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: UAERYFBRVVNXNG-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 496.64, ALogP 5.44, HBA 7, HBD 1, PSA 89.35, QED 0.29
Compound (SMILES): CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: SNDQIKFTGSEGEF-KEPSJGTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 577.77, ALogP 3.76, HBA 6, HBD 5, PSA 122.8, QED 0.25