lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1ccc(N2CCCC2)cc1
InChIKey: PGLXWYLXLAJRJG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 406.53, ALogP 3.38, HBA 6, HBD 2, PSA 93.94, QED 0.73
Compound (SMILES): Cc1csc(N/N=C/c2ccccc2)n1
InChIKey: ISWPMJHILWYVLQ-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 217.3, ALogP 2.9, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccccc1
InChIKey: DWKMMHAIALSICX-GZTJUZNOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 279.37, ALogP 4.26, HBA 4, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Cc1csc(N/N=C/c2ccc(Cl)cc2)n1
InChIKey: YYEGQFKODLFTHT-AWNIVKPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 251.74, ALogP 3.55, HBA 4, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
InChIKey: RZGXNMYCQHETTM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 435.58, ALogP 2.53, HBA 7, HBD 2, PSA 97.18, QED 0.69
Compound (SMILES): CN1CCN(c2cccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)c2)CC1
InChIKey: LCGRTAPRJZMTIT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 435.58, ALogP 2.53, HBA 7, HBD 2, PSA 97.18, QED 0.69
Compound (SMILES): Clc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: YQKYELGBAMTOTP-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 313.81, ALogP 4.91, HBA 4, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): Cc1csc(N/N=C/c2ccc(Cl)cc2Cl)n1
InChIKey: QGQUDVAFRROCRZ-LHHJGKSTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 286.19, ALogP 4.2, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): Clc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)c(Cl)c1
InChIKey: JGHFDLIBYHZMBE-DJKKODMXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 348.26, ALogP 5.56, HBA 4, HBD 1, PSA 37.28, QED 0.49
Compound (SMILES): Cc1ccc(/C=N/c2nc(C)cs2)cc1
InChIKey: XCLZPFWMWOGGMI-NTUHNPAUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 216.31, ALogP 3.51, HBA 3, HBD 0, PSA 25.25, QED 0.71
Compound (SMILES): Cc1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1
InChIKey: MKIDUZMOHGKSDW-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 278.38, ALogP 4.87, HBA 3, HBD 0, PSA 25.25, QED 0.63
Compound (SMILES): CN1CCN(Cc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
InChIKey: GASCFELIQZXIAB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 449.6, ALogP 2.53, HBA 7, HBD 2, PSA 97.18, QED 0.64
Compound (SMILES): CN1CCC(Oc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
InChIKey: AKAUMTCIIOMDTI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 450.59, ALogP 3.25, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc(C#N)nc2NCC(C)(C)C)cc1OCCn1ccnc1
InChIKey: UPWNNHRBMJWIBW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 477.57, ALogP 3.06, HBA 9, HBD 2, PSA 126.98, QED 0.43
Compound (SMILES): COc1ccc(/C=N/Nc2nc(C)cs2)cc1
InChIKey: JDMMIMJFRBFCCE-NTUHNPAUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 247.32, ALogP 2.91, HBA 5, HBD 1, PSA 46.51, QED 0.67
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: TVHIARIRJKWZOJ-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 309.39, ALogP 4.26, HBA 5, HBD 1, PSA 46.51, QED 0.57
Compound (SMILES): COc1ccc(/C=N/Nc2nc(C)cs2)cc1OC
InChIKey: MLWKMTQMFKCQSY-VGOFMYFVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 277.35, ALogP 2.91, HBA 6, HBD 1, PSA 55.74, QED 0.67
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1ccc(OCCn2ccnc2)cc1
InChIKey: HWNYTOPEHDSGOF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 447.54, ALogP 3.05, HBA 8, HBD 2, PSA 117.75, QED 0.49
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1cccc(OCCn2ccnc2)c1
InChIKey: CAQLLDUOKIHSBN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 447.54, ALogP 3.05, HBA 8, HBD 2, PSA 117.75, QED 0.49
Compound (SMILES): NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NTJDGOIOMBYDLX-SSGXOEHOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor assessed as increase in calcium level in CHO cells by aequorin luminescence based calcium assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 660.78, ALogP 2.83, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PXTYYNQYSIYWFW-SSGXOEHOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor assessed as increase in calcium level in CHO cells by aequorin luminescence based calcium assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 660.78, ALogP 2.83, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2cccc3ccccc23)C(N)=O)cc(C)c1O
InChIKey: SFFOEWDACJBOOX-ZFOKTMFVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against delta opioid receptor assessed as effect on deltorphin-2-induced calcium response in CHO cells by aequorin luminescence based calcium assay
Measurement: Kd = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 688.83, ALogP 3.44, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)cc(C)c1O
InChIKey: DAHITVLHYSLLFU-ZFOKTMFVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor assessed as increase in calcium level in CHO cells by aequorin luminescence based calcium assay
Measurement: EC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 688.83, ALogP 3.44, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MDZXNEFZMWHDRL-RACKDBBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor assessed as increase in calcium level in CHO cells by aequorin luminescence based calcium assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 621.74, ALogP 2.35, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: UHSIKTZSFPWTDC-RACKDBBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO cell membranes assessed as inhibition of CYM51010-induced [35S]-GTPgammaS binding preincubated for 5 mins followed by CYM51010 and [35S]-GTPgammaS addition measured after 80 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 621.74, ALogP 2.35, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cccc3ccccc23)C(N)=O)cc(C)c1O
InChIKey: UOSWQKPDVGZIDQ-YGXYGYJOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor assessed as increase in calcium level in CHO cells by aequorin luminescence based calcium assay
Measurement: EC50 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1OC
InChIKey: BSEPFHLJLCBUOA-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 339.42, ALogP 4.27, HBA 6, HBD 1, PSA 55.74, QED 0.54
Compound (SMILES): Cc1csc(/N=C/c2ccccc2C)n1
InChIKey: RWWWHRYHNQVVLL-NTUHNPAUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 216.31, ALogP 3.51, HBA 3, HBD 0, PSA 25.25, QED 0.71
Compound (SMILES): Cc1ccccc1/C=N/c1nc(-c2ccccc2)cs1
InChIKey: UVOIMPDTMTUIEJ-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.38, ALogP 4.87, HBA 3, HBD 0, PSA 25.25, QED 0.63
Compound (SMILES): CC(C)C1(C)SC(NCc2ccccc2)=NC1=O
InChIKey: IUURRDZAZOQTCE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 262.38, ALogP 2.82, HBA 3, HBD 1, PSA 41.46, QED 0.91
Compound (SMILES): CNc1cc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C4CCCCC4)ccc3OC)ccc2C)ccn1
InChIKey: XKBVARCCCUFGJS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 522.65, ALogP 7.59, HBA 6, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1
InChIKey: LGDNUDSMQOSWOV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 548.57, ALogP 6.63, HBA 7, HBD 2, PSA 92.27, QED 0.27
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1oc3ccccc3c21
InChIKey: LJKKZFJQIHKQPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 326.31, ALogP 4.1, HBA 3, HBD 2, PSA 75.1, QED 0.42
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2F)n1
InChIKey: PKXWIRGLQUSSIB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 566.56, ALogP 6.77, HBA 7, HBD 2, PSA 92.27, QED 0.24
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1sc3ccccc3c21
InChIKey: QVCSOZKNTATQLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 328.4, ALogP 4.93, HBA 2, HBD 2, PSA 44.89, QED 0.42
Compound (SMILES): O=C1NCc2c1c1c3ccccc3sc1c1[nH]c3ccccc3c21
InChIKey: WENCWJUIDFEPSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 328.4, ALogP 4.93, HBA 2, HBD 2, PSA 44.89, QED 0.42
Compound (SMILES): O=C(NO)[C@H]1CCCN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: ONHHOEXQJXSXKC-KKUMJFAQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 317.39, ALogP 0.88, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): CCC(C)NC(=O)[C@@H]1[C@@H](C(=O)NO)CC2(CC2)CN1C
InChIKey: AXVVLBQLURTOIQ-DVRYWGNFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.37, ALogP 0.51, HBA 4, HBD 3, PSA 81.67, QED 0.52
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: JEEOUWBWJFSMIP-IOWSJCHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 581.7, ALogP 5.04, HBA 5, HBD 3, PSA 90.9, QED 0.23
Compound (SMILES): COc1cc(Nc2ncnc(-c3cccnc3Nc3cccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)c3)n2)cc(OC)c1OC
InChIKey: BRXKGRHLVVRORC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 641.69, ALogP 7.49, HBA 11, HBD 3, PSA 141.64, QED 0.12
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCNC(=N)N)CC4)c3Cl)c2n1
InChIKey: MEAFUDSYUNUCEX-VWLOTQADSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 735.74, ALogP 3.45, HBA 8, HBD 5, PSA 196.83, QED 0.1
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: TVKOKXCMTWXQGJ-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 747.79, ALogP 5.06, HBA 8, HBD 2, PSA 138.17, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: PWTMLUZFONSYFK-SANMLTNESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 747.79, ALogP 5.06, HBA 8, HBD 2, PSA 138.17, QED 0.25
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCNC(=N)N)CC5)CCCC4)c3Cl)c2n1
InChIKey: MQJJTDDIAHSQGU-MHZLTWQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 761.78, ALogP 3.98, HBA 8, HBD 5, PSA 196.83, QED 0.1
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN)CC5)CCCC4)c3Cl)c2n1
InChIKey: MIBABLYTRRUIAX-MHZLTWQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 719.74, ALogP 4.46, HBA 8, HBD 3, PSA 160.95, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCCCN(C)C)N(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: SYZOYEODDGOCTH-HKBQPEDESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 775.84, ALogP 5.66, HBA 8, HBD 1, PSA 115.39, QED 0.21
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: KNPOCHBAQCIVHL-PMERELPUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 762.82, ALogP 5.2, HBA 7, HBD 2, PSA 134.93, QED 0.18
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2Cl)n1
InChIKey: PPELEVXKKDIBFP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 583.01, ALogP 7.29, HBA 7, HBD 2, PSA 92.27, QED 0.24
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1oc3ccccc3c21
InChIKey: DOZKSGRZZQMRCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.33, ALogP 4.46, HBA 2, HBD 2, PSA 58.03, QED 0.44
Compound (SMILES): O=C1NCc2c1c1c3ccccc3oc1c1[nH]c3ccccc3c21
InChIKey: NHUGCPJQFQQDDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.33, ALogP 4.46, HBA 2, HBD 2, PSA 58.03, QED 0.44
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: GGYBWFRTPPVUAZ-HOTGVXAUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.44, ALogP 0.6, HBA 5, HBD 3, PSA 84.91, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: SCOVLRMEIYKGOU-IRXDYDNUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 355.44, ALogP 1.57, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): COc1cc(Nc2ncnc(-c3cccnc3Nc3ccccc3)n2)cc(OC)c1OC
InChIKey: YRSYWYSGZPRSOP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 430.47, ALogP 4.45, HBA 9, HBD 2, PSA 103.31, QED 0.42
Compound (SMILES): CC(=O)N1CCC(NS(=O)(=O)c2ccc(Cl)c(COc3cccc4c(C)cc(C)nc34)c2Cl)(C(=O)N2CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC2)CC1
InChIKey: CVEVWPJOKBLXPW-HKBQPEDESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 805.85, ALogP 3.88, HBA 8, HBD 2, PSA 155.24, QED 0.26
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2C)n1
InChIKey: OJRMOHAWDGZYFB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 562.6, ALogP 6.94, HBA 7, HBD 2, PSA 92.27, QED 0.25
Compound (SMILES): Nc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1
InChIKey: YEVPZIUDTUZJGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 400.33, ALogP 3.87, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1C#Cc1cnc(N)nc1
InChIKey: KERAXCVZALMMNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.51, ALogP 5.03, HBA 5, HBD 2, PSA 84.14, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: MITLEGOYVUMBJH-IRXDYDNUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 357.45, ALogP 1.66, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): CC1=C(c2ccccc2)CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)C1
InChIKey: KALKLNBLKRHXMI-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.47, ALogP 1.96, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccncc1
InChIKey: CPVRYQAOUPSUDO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.45, ALogP 5.13, HBA 5, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIKey: HTUPONJUVMCVCW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.44, ALogP 5.86, HBA 5, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1
InChIKey: FQVSDHOWSLEEKJ-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 764.8, ALogP 4.05, HBA 8, HBD 2, PSA 144.16, QED 0.26
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1
InChIKey: RMOHLQRQXWWOMH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 566.56, ALogP 6.77, HBA 7, HBD 2, PSA 92.27, QED 0.24
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3sc4ccccc4c23)Cc2ccccc2-1
InChIKey: VHADLUAWNCNLRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 341.39, ALogP 4.51, HBA 3, HBD 1, PSA 46.17, QED 0.42
Compound (SMILES): O=C1NCc2c1c1c(c3sc4ccccc4c23)Cc2ccccc2-1
InChIKey: IJICOKICFQCHBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 327.41, ALogP 4.87, HBA 2, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1
InChIKey: SMNLJWDKCNVQNU-RDJZCZTQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.47, ALogP 0.91, HBA 5, HBD 3, PSA 84.91, QED 0.54
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1
InChIKey: IWNGNUDBGMCFNB-RDJZCZTQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.47, ALogP 0.82, HBA 7, HBD 3, PSA 128.05, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1ncccc1-c1ccncn1
InChIKey: QJPWLLXUZHFJGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1ncccc1-c1ccncn1
InChIKey: JQSZIQAUXOKNJP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.44, ALogP 5.86, HBA 5, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: OSZCHXOPUIXZNT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 577.73, ALogP 6.27, HBA 6, HBD 1, PSA 78.01, QED 0.27
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C3CCOCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: HCCIGUCWPWQUJP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 579.7, ALogP 5.12, HBA 7, HBD 1, PSA 87.24, QED 0.32
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C3CCSCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: GFLXRLDXOTTYEB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 595.77, ALogP 5.83, HBA 7, HBD 1, PSA 78.01, QED 0.28
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(Cc3ccccc3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: ZVJASHFHEVGXKC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 585.71, ALogP 6.14, HBA 6, HBD 1, PSA 78.01, QED 0.23
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: CIOJAMZWKYLIDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 635.75, ALogP 5.33, HBA 7, HBD 1, PSA 112.15, QED 0.24
Compound (SMILES): COC(=O)N(NC(=O)c1c(CC2CCN(C3CCOCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: XCHBXYOIQFUWBY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 578.71, ALogP 6.25, HBA 6, HBD 1, PSA 84, QED 0.27
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: KQNYTTDHCMFOME-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 569.68, ALogP 5.87, HBA 6, HBD 1, PSA 78.01, QED 0.3
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C3(C)CCCCC3)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: HGPRBKFRPZDYRT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 609.75, ALogP 6.8, HBA 6, HBD 1, PSA 78.01, QED 0.24
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C3CCOCC3)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: OPNWBWOUADKLSR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 597.69, ALogP 5.26, HBA 7, HBD 1, PSA 87.24, QED 0.3
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C3(C)CCOCC3)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: XSLKCJFAEISGNN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 611.72, ALogP 5.65, HBA 7, HBD 1, PSA 87.24, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: AYLPVIWBPZMVSH-FCKMLYJASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1188.42
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)n1
InChIKey: AQJFXYZAOCPIBG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 480.45, ALogP 5.35, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1ccc(N)nc1
InChIKey: CREAAGUFOMLCKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.38, ALogP 4.64, HBA 3, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]cnc2c1
InChIKey: OCMPABRPNWBHCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 420.39, ALogP 4.94, HBA 3, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1C1=CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1
InChIKey: CDQQKPZINNWUDS-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.46, ALogP 1.78, HBA 6, HBD 3, PSA 124.81, QED 0.39
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN2c3ccccc3CC2C1
InChIKey: RINLHBFSMHCDCB-ZWBSKUQPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 370.45, ALogP 0.52, HBA 5, HBD 3, PSA 84.91, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CCCN(C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIKey: OHHGYJBFPVJURR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.59, ALogP 6.36, HBA 6, HBD 2, PSA 83.04, QED 0.26
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1
InChIKey: QWGLBOWQKIXGQN-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 567.55, ALogP 6.17, HBA 8, HBD 2, PSA 105.16, QED 0.26
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3c2-c2ccccc2C3)Cc2ccccc2-1
InChIKey: MNTTYJWWYOYBPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 323.35, ALogP 3.71, HBA 2, HBD 1, PSA 46.17, QED 0.44
Compound (SMILES): O=C1NCc2c1c1c(c3c2-c2ccccc2C3)Cc2ccccc2-1
InChIKey: RDOWOYPUDCSPCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 309.37, ALogP 4.07, HBA 1, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: XKPUKZQRNSFQLM-JYJNAYRXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 343.43, ALogP 1.27, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: ZCDHAHOTIYZFKF-HOTGVXAUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 341.41, ALogP 1.18, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(Nc2ncccc2-c2ccncn2)c1
InChIKey: VHCQYUCVMXQFBY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 479.46, ALogP 5.87, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: YKVKEAZDIIKMGP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 6900 nM (pChEMBL 5.160999774932861)
Descriptors: MW 385.94, ALogP 7, HBA 2, HBD 1, PSA 42.23, QED 0.4
Compound (SMILES): CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIKey: GDLBFKVLRPITMI-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as activation of K+ currents
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 230.68, ALogP 1.68, HBA 3, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: AMSKXPFBGSQUHE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.99, ALogP 7.78, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
InChIKey: CXUNYDBSYPMDGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 540.13, ALogP 8.24, HBA 4, HBD 1, PSA 76.37, QED 0.26
Compound (SMILES): c1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: FDOUKQXLQIXJFX-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.03467 nM (pChEMBL 10.460000038146973)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: YHOMDZMYCWJHFA-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.01905 nM (pChEMBL 10.720000267028809)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): N#Cc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: DHAPEAFRILEWCS-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): COc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: LCZKBGIGJPKGQW-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.03802 nM (pChEMBL 10.420000076293945)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): N#Cc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: LDWPOKRYKSONRV-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.02692 nM (pChEMBL 10.569999694824219)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): N/C(=N/O)c1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: BRFWSJMNTHJXBN-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.06166 nM (pChEMBL 10.210000038146973)
Descriptors: MW 247.3, ALogP -0.03, HBA 5, HBD 3, PSA 86.77, QED 0.3
Compound (SMILES): c1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: NHOKDBHEVHBXTJ-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): N#Cc1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: YKOUMOZMCMIKMG-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): N#Cc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: LLPVKQBBRMQRGH-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.07079 nM (pChEMBL 10.149999618530273)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): NC(=O)c1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: USBWZALTSNTXBS-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 311.18, ALogP 0.74, HBA 4, HBD 2, PSA 71.25, QED 0.79
Compound (SMILES): COc1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: IQCDZVRYLPBQRD-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): c1ncc(N2C[C@@H]3CCNC[C@@H]32)cn1
InChIKey: XJFDNBHNRYAQBA-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): c1ncc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: GRDPSHQHKQFSDX-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.04074 nM (pChEMBL 10.390000343322754)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Clc1ccc(N2CC[C@H]3CN[C@H]3C2)nn1
InChIKey: SCEWNIGESQCCGF-YUMQZZPRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.1479 nM (pChEMBL 9.829999923706055)
Descriptors: MW 224.69, ALogP 0.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): Brc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: NKFQCNHWLDEUIY-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.02455 nM (pChEMBL 10.609999656677246)
Descriptors: MW 268.16, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Clc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: PDNPYVGEHRTDKO-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.02455 nM (pChEMBL 10.609999656677246)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): COc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: AKHVAZATPKHABW-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): CCOc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: INBUOVBAKJOFAC-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.05248 nM (pChEMBL 10.279999732971191)
Descriptors: MW 233.32, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): Clc1ccc(N2C[C@@H]3CCNC[C@@H]32)cn1
InChIKey: OSOHWFWLNDUPPP-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.1202 nM (pChEMBL 9.920000076293945)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl
InChIKey: VXCWOKWPZDBULP-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.1175 nM (pChEMBL 9.930000305175781)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Brc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: VBSTVVDALUYNRL-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.0138 nM (pChEMBL 10.859999656677246)
Descriptors: MW 347.05, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: VRIYWCYUXQMBTC-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 203.29, ALogP 1.19, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: OBAMBLJKDDEQNH-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 234.26, ALogP 0.79, HBA 5, HBD 1, PSA 71.3, QED 0.6
Compound (SMILES): Cc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl
InChIKey: UXNFBEZSLURUHM-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.04266 nM (pChEMBL 10.369999885559082)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Cc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: NYHCAFZZTFTEHK-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.0309 nM (pChEMBL 10.510000228881836)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76