lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(CCc1c(C(C)(C)O)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: MRFBLUAPKSWGQC-BUHFOSPRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.57, ALogP 4.37, HBA 4, HBD 4, PSA 88.59, QED 0.23
Compound (SMILES): CC(C)(C)c1[nH]c2ncccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: YUEDCGMTPKBKTP-ZHACJKMWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated Q-patch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 3.71, HBA 4, HBD 4, PSA 90.04, QED 0.21
Compound (SMILES): Cc1nn2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: IHGNUNALMOUXLG-MDZDMXLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated Q-patch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 2.49, HBA 5, HBD 3, PSA 78.66, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c(-c3ccccc3)nn3ccccc23)cc1)NO
InChIKey: ONFHYZFLYSWGHO-BUHFOSPRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 412.49, ALogP 3.85, HBA 5, HBD 3, PSA 78.66, QED 0.18
Compound (SMILES): Cc1nn2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)C(C)C
InChIKey: MSSVVTFJYSYCOY-VAWYXSNFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 10030 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.61, HBA 5, HBD 2, PSA 69.87, QED 0.35
Compound (SMILES): CCc1nn2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)C(C)C
InChIKey: TZNKSIBNBXCYHP-OUKQBFOZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 406.53, ALogP 3.87, HBA 5, HBD 2, PSA 69.87, QED 0.32
Compound (SMILES): CC(C)N(CCc1c(-c2ccccc2)nn2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: OAPYFQSMYBWRFP-FOCLMDBBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 454.57, ALogP 4.97, HBA 5, HBD 2, PSA 69.87, QED 0.21
Compound (SMILES): NCCCC[C@H](N)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: FZCVQJGVLKLMOT-IHRRRGAJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 after 30 mins by spectrophotometry
Measurement: IC50 = 84300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 339.4, ALogP -0.47, HBA 7, HBD 5, PSA 170.53, QED 0.22
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: YONMWJQXDIKEMB-IKGGRYGDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 after 30 mins by spectrophotometry
Measurement: IC50 = 67400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 358.4, ALogP 0.64, HBA 6, HBD 4, PSA 144.51, QED 0.4
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: BTXFOEKRWVLAJQ-ULQDDVLXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 after 30 mins by spectrophotometry
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 374.4, ALogP 0.35, HBA 7, HBD 5, PSA 164.74, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)CN)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: TYVDYFJOUBAYDR-VGWMRTNUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 after 30 mins by spectrophotometry
Measurement: IC50 = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 411.46, ALogP -1.08, HBA 8, HBD 6, PSA 193.84, QED 0.2
Compound (SMILES): NC[C@H](O)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: UPHDDZFTIUFUGF-RDGPPVDQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 after 30 mins by spectrophotometry
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 445.48, ALogP -0.88, HBA 8, HBD 6, PSA 193.84, QED 0.19
Compound (SMILES): CCCCC(Cc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
InChIKey: ZWRNDAOEALINEI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.59, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCC/C(=C\c1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
InChIKey: SXLWQWVYXFZFOS-LGUFXXKBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.57, ALogP 6.59, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCCCC(Sc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
InChIKey: YPUJBYXOCXRKCD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 464.63, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CCCCC(Oc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
InChIKey: MAZHKGUMMPHZIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.56, ALogP 5.95, HBA 4, HBD 1, PSA 64.99, QED 0.33
Compound (SMILES): CCCCC(Cc1cccc(OCCc2ccccc2)c1OCCc1ccccc1)C(=O)O
InChIKey: YDHGSYFSHRPUIJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 446.59, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCCC(Cc1ccc(OCCc2ccccc2)c(OCCc2ccccc2)c1)C(=O)O
InChIKey: FUZCBCREAXGPEI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.59, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCCC(Cc1ccc(OCCc2ccccc2)cc1OCCc1ccccc1)C(=O)O
InChIKey: JESZGKRZAKDISG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.59, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCCC(Cc1cc(OCCc2ccccc2)ccc1OCCc1ccccc1)C(=O)O
InChIKey: OBQTVQRLGOQNRJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.59, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCC/C(=C\c1cc(OCCc2ccccc2)ccc1OCCc1ccccc1)C(=O)O
InChIKey: NWEWKNCHANFNEM-NJNXFGOHSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.57, ALogP 6.59, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCCC/C(=C\c1cc(OCCC2CCCCC2)ccc1OCCC1CCCCC1)C(=O)O
InChIKey: YKGAEKCVLMWPOE-NJNXFGOHSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 456.67, ALogP 8.04, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2F)c2ccc(O)cc2o1
InChIKey: CQRAPTBRUPCULU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CCC(N)C(=O)NCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: GHLPGALHAQWKFK-RKDJKBHHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Agonist activity at recombinant rat vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 1064.26
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: MUNMIGOEDGHVLE-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 1042.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: ANZXJGXSHMINOI-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.1549 nM (pChEMBL 9.8100004196167)
Descriptors: MW 1068.25
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(N)cc1
InChIKey: JHFLYAQBLKIOKC-KJJMTIBFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human HL60 cells assessed as hydrolysis of L-Leu-p-nitroanilide by spectrophotometry
Measurement: IC50 = 39430 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.58, ALogP 0.85, HBA 6, HBD 6, PSA 156.49, QED 0.28
Compound (SMILES): Nc1ccc([C@H](O)[C@@H](N)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)cc1
InChIKey: ZXANSPAKMHQCNZ-RCTAOEEJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 after 30 mins by spectrophotometry
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 475.59, ALogP 1.04, HBA 6, HBD 6, PSA 156.49, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(N)cc1
InChIKey: NNVVNVWTTVUNPH-MLNNCEHLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 after 30 mins by spectrophotometry
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 441.58, ALogP 0.85, HBA 6, HBD 6, PSA 156.49, QED 0.28
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(I)cc1
InChIKey: VJEUKVABBDUJCR-ULQDDVLXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 after 30 mins by spectrophotometry
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 455.3, ALogP 1.04, HBA 5, HBD 5, PSA 121.6, QED 0.4
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(I)cc1
InChIKey: CSPUKTBNCMXQLD-KJJMTIBFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 after 30 mins by spectrophotometry
Measurement: IC50 = 86600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 552.46, ALogP 1.87, HBA 5, HBD 5, PSA 130.47, QED 0.27
Compound (SMILES): CCCC/C(=C\c1cc(OCCc2ccc(C(F)(F)F)cc2)ccc1OCCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: LKYYLGBNRZLTJP-FCDQGJHFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.57, ALogP 8.63, HBA 3, HBD 1, PSA 55.76, QED 0.16
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(C(F)(F)F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: KGYQXMLYIWZACL-RCCKNPSSSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.51, ALogP 8.54, HBA 3, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): CCCC/C(=C\c1cc(OCCC2CCCCC2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: QPKAYINZLBQUEJ-PTGBLXJZSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 8.29, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DWXDHZYEUYQCQK-XLSIIYIISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 344.41, ALogP 1.12, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): Cc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IZXUYFOLDDSLJP-JFHUYLGKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 358.43, ALogP 1.43, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): CCc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XVPAOSPCPFGRSC-IWTFSIHTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 372.46, ALogP 1.68, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): CCCc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: SXEBWNXCGXKJLI-FXILAVBZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 386.49, ALogP 2.07, HBA 5, HBD 4, PSA 90.15, QED 0.58
Compound (SMILES): CC(C)c1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: YPTBUFXDOWDOME-FXILAVBZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.49, ALogP 2.24, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(C3CC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XCRLWQNVUFAWND-FXILAVBZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 384.47, ALogP 2, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): C=Cc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XMCDYVKGGTVBKO-IWTFSIHTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 370.45, ALogP 1.76, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): COc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: YUCULZXMVCSQQI-WIGAVFHRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 374.43, ALogP 1.13, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): CCOc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: YZWJSARIKDKNHC-XCTOGPPJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 388.46, ALogP 1.52, HBA 6, HBD 4, PSA 99.38, QED 0.57
Compound (SMILES): CSc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IWLRPHUUXHUFKI-WIGAVFHRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 390.5, ALogP 1.84, HBA 6, HBD 4, PSA 90.15, QED 0.56
Compound (SMILES): OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UEAZXOKIWVKQGJ-SBUWESJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 360.41, ALogP 0.83, HBA 6, HBD 5, PSA 110.38, QED 0.54
Compound (SMILES): OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WAXHPYKWBMVOGN-SBUWESJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 362.4, ALogP 1.26, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XMDHOECJGICJKU-SBUWESJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 378.85, ALogP 1.77, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VESYLBNKBDGTSC-SBUWESJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 412.4, ALogP 2.14, HBA 5, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: MUGFQXDDVHPGDF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using FLIPR in rat aortic A7r5 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 410.58, ALogP 4.95, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: WCJHTAGXNQGKMD-LGYYRGKSSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1026.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BSNMLIXURUHBQK-BQGUCLBMSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 1008.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DHMCDFJJCGVQSC-OVCMMVBBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 992.2, ALogP -4.62, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FKDJWZPMLPQQRV-VIZGXHJBSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 978.17, ALogP -5.01, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IHJXSTUXSZOYMZ-URPKOMAESA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 968.13, ALogP -6.29, HBA 16, HBD 13, PSA 434, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CZIIUQZBKXKTCC-LWHYKBHJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 979.16, ALogP -5.62, HBA 16, HBD 12, PSA 418.21, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IJGPLDPHIOBEND-CARDSLERSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1034.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZMRHDKBLKCEWID-URPKOMAESA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 985.19, ALogP -5.56, HBA 17, HBD 12, PSA 418.21, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DNRZECHZUANLGN-DSMBUKBGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 984.2, ALogP -4.95, HBA 16, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccsc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QKCJUEFLVRTAKM-DSMBUKBGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 984.2, ALogP -4.95, HBA 16, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VAVWOSPTJIOXLQ-DSMBUKBGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 968.13, ALogP -5.42, HBA 16, HBD 12, PSA 418.46, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XQQCKQFOFOLEJZ-YWANBQDGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 902.07, ALogP -6.23, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BJOIQOYXLZOPSG-IHEWHSJKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 958.18, ALogP -4.82, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RVEZLDNCHVLZPH-IHEWHSJKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 944.15, ALogP -5.21, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XJHIJHSBRVYSIE-LWHYKBHJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 970.19, ALogP -4.67, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HVKIEOSRGWWEGS-VIZGXHJBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 984.22, ALogP -4.28, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CTMKIFQNZSFCLV-YKRQYRESSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 928.11, ALogP -5.7, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NC)NC1=O
InChIKey: NJKNLFQKMONKSH-GHDRINTISA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1006.22
Compound (SMILES): CCNC(=O)CC[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JIPGMLWOBLXPMK-PFCVTPPASA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NCC(C)C)NC1=O
InChIKey: XOOLXJZORYCVKF-MRUTUVJXSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1048.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NOC)NC1=O
InChIKey: FSSHPKLZBINARL-GHDRINTISA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1022.22
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OCC)cc(Cl)cc2[C@H](O)c2ccccc2OC)CC1
InChIKey: KANKUUJWIVNQSM-WJOKGBTCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 617.18, ALogP 5.79, HBA 7, HBD 1, PSA 105.61, QED 0.3
Compound (SMILES): CN1C[C@H]2Oc3c(O)cccc3[C@@]23CCC[C@@H]1C3
InChIKey: GGOHBAJDRFZJLG-YVLXSGLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): CN1C[C@H]2Oc3ccc(O)cc3[C@@]23CCC[C@@H]1C3
InChIKey: XFZCVBMZVIYKCQ-KMUNFCNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCC[C@H](C1)N(CCc1ccccc1)C[C@H]3O2
InChIKey: RPHBDNREXVLWPF-YHYVQYDKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1cccc2c1O[C@@H]1CN(CCc3ccccc3)[C@@H]3CCC[C@]21C3
InChIKey: YAVRYNWSOHJIGG-ZNLUXHQJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): N[C@@H](CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: MKTSAZAZGWDLSV-FTBISJDPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.52, ALogP 2.12, HBA 4, HBD 1, PSA 69.88, QED 0.77
Compound (SMILES): O=C(CCC(=O)N1Cc2ccccc2C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: PKTXCIVNBGTWMH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.57, ALogP 4.52, HBA 3, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccc(F)cc2C1.O=C(O)C(F)(F)F
InChIKey: PLIHLQZGFQCDSV-SNYZSRNZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.57, ALogP 3.6, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccc(F)cc2C1.O=C(O)C(F)(F)F
InChIKey: MYTMPAFKSYQPGW-JIPBPXDQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 521.04, ALogP 3.97, HBA 4, HBD 1, PSA 69.88, QED 0.53
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: HCQQEKFOEHQGST-JIPBPXDQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.05, ALogP 3.83, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): N#Cc1ccccc1-c1ccc(CN2CCN(C(=O)C[C@H](N)C(=O)N3Cc4ccccc4C3)CC2)cc1
InChIKey: RAGZOELVOYLNEN-NDEPHWFRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 493.61, ALogP 3.13, HBA 5, HBD 1, PSA 93.67, QED 0.57
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: QQAJPTVQWFMGHB-BOXHHOBZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.94, ALogP 2.38, HBA 4, HBD 1, PSA 69.88, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)N1CCCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: BOLXKELMJWPKMB-YCBFMBTMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 518.61, ALogP 3.85, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: JMAGVSWZFQAJIN-BOXHHOBZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 410.49, ALogP 1.73, HBA 4, HBD 1, PSA 69.88, QED 0.82
Compound (SMILES): C[C@H]1CN(C(=O)C[C@H](N)C(=O)N2Cc3ccccc3C2)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: UJZJZAIZPGSKEU-OBRDHALPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.61, ALogP 3.85, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): C[C@@H]1CN(C(=O)C[C@H](N)C(=O)N2Cc3ccccc3C2)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: UJZJZAIZPGSKEU-BCKHYTPRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 518.61, ALogP 3.85, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)C2c3ccccc3-c3ccccc32)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: DEORGWFNEHIXFC-SNYZSRNZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 494.6, ALogP 2.73, HBA 4, HBD 1, PSA 86.95, QED 0.6
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: NIJXEXMQOLNUMM-SNYZSRNZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 565.5, ALogP 4.06, HBA 4, HBD 1, PSA 86.95, QED 0.49
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(-c3ccccc3)c2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: OROXEBDOJDIMEX-SNYZSRNZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 482.58, ALogP 2.9, HBA 4, HBD 1, PSA 86.95, QED 0.61
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(C(=O)C[C@H](N)C(=O)N3Cc4ccccc4C3)CC2)c(C(C)C)c1.Cl
InChIKey: XTWBUGNXKDUQFB-JCOPYZAKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 568.78, ALogP 4.15, HBA 5, HBD 1, PSA 104.02, QED 0.52
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCC[C@H]1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: VJRMNLZRNCHYGS-PNHSAAKESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 601.7, ALogP 3.45, HBA 5, HBD 1, PSA 90.19, QED 0.45
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1
InChIKey: POUQHNGLRNAROL-CCQIZPNASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 532.59, ALogP 3.42, HBA 4, HBD 2, PSA 95.74, QED 0.49
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: YEKUPIBQCZBVDJ-BDQAORGHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.52, ALogP 1.72, HBA 4, HBD 1, PSA 69.88, QED 0.86
Compound (SMILES): N[C@@H](CC(=O)NC(c1ccccc1)c1ccccc1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: ICNPWNRDQDBYIB-FTBISJDPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.49, ALogP 3.15, HBA 3, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): N[C@@H](CC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: XLRYYJKJWLTXSE-FTBISJDPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 435.47, ALogP 3.43, HBA 3, HBD 2, PSA 75.43, QED 0.62
Compound (SMILES): Cl.N[C@@H](CC(=O)NC1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)C1)C(=O)N1Cc2ccccc2C1
InChIKey: DCXDTOVSBNSDSI-BKKQVPTOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 504.58, ALogP 3.5, HBA 4, HBD 2, PSA 78.67, QED 0.52
Compound (SMILES): Cl.O=C([C@@H]1C[C@H](NCc2ccnc3ccccc23)CN1)N1Cc2ccccc2C1
InChIKey: YIOKQAAUZJYBDL-CQERKEQDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 372.47, ALogP 2.6, HBA 4, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1.O=C(O)/C=C\C(=O)O
InChIKey: FGHVSEXHEAUJBT-HFNHQGOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand displacement assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN=[S+](C)([O-])c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: YIUDBBNIBASXOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as PGE2 production using arachidonic acid as substrate preincubated for 15 mins measured after 5 mins by EIA
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 327.41, ALogP 3.24, HBA 4, HBD 0, PSA 61.72, QED 0.64
Compound (SMILES): CC(=O)NCCC[C@H](NC(=O)[C@H](CCCCNC(N)=S)NC(=O)[C@H](CCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: AFEYCURNWWBNQK-FHWLQOOXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT3 using H2N-HK-(Nepsilon-acetyl-lysine)-LM-COOH as substrate after 8 mins by HPLC analysis
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 558.71, ALogP -2.22, HBA 7, HBD 8, PSA 226.64, QED 0.06
Compound (SMILES): CC(=O)NCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: NLKWCCCQTZUFSF-ACRUOGEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using peptide substrate assessed as deacetylase activity
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 557.72, ALogP -1.11, HBA 7, HBD 7, PSA 200.62, QED 0.08