lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)n(CCN(C)C)c(=O)c2[nH]cnc21
InChIKey: MQCXKTQBOSMBSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 265.32, ALogP -0.14, HBA 6, HBD 1, PSA 75.92, QED 0.82
Compound (SMILES): CCCn1c(=O)n(CCC#N)c(=O)c2[nH]cnc21
InChIKey: LKBIUYWBMAWDON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.26, ALogP 0.21, HBA 6, HBD 1, PSA 96.47, QED 0.83
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccco1
InChIKey: QXSQEZQXOARTKZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 420.55, ALogP 4.13, HBA 5, HBD 1, PSA 49.08, QED 0.53
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccs1
InChIKey: RCAIXIHFVJSOQR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 470.59, ALogP 5.02, HBA 5, HBD 0, PSA 32.78, QED 0.39
Compound (SMILES): Cc1c(Cc2cccnc2)cc2c(c1CCC(=O)O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: HZIDZCZFZCDVOW-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 499.03, ALogP 4.49, HBA 4, HBD 2, PSA 96.36, QED 0.48
Compound (SMILES): CC(C)CCNC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@@H](N)CC(C)C)Cc1ccccc1)C(C)C
InChIKey: QZUXJQWIIVGFJI-FIXSFTCYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97629
Assay: Competitive inhibition of leucine aminopeptidase; Ki value reporting the slope effect(Kis)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.65, ALogP 3.48, HBA 4, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): OC1CCCCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: FEVPYBAQJXRXBI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 444.57, ALogP 4.24, HBA 4, HBD 1, PSA 35.94, QED 0.66
Compound (SMILES): OC1CCCCC1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: BNOHJFPWMAWLHS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.59, ALogP 3.96, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCN1CCOCC1)C1CCCCC1
InChIKey: FOXHTNDMZGBSAX-AWCRTANDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 740.87, ALogP 0.54, HBA 9, HBD 4, PSA 175.48, QED 0.12
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCCCO
InChIKey: HVRIYPDAXABTLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 474.92, ALogP 4.46, HBA 7, HBD 3, PSA 105.6, QED 0.26
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1ncn2CCC(C)=O
InChIKey: NQOMUOLPOUFDLO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 278.31, ALogP 0.29, HBA 7, HBD 0, PSA 78.89, QED 0.79
Compound (SMILES): COc1ccc(CC2CCN(CC(O)COc3cccc4ccccc34)CC2)cc1
InChIKey: QJAHWQQVSJQCHI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 405.54, ALogP 4.54, HBA 4, HBD 1, PSA 41.93, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SSc2ccccc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FVGJPHFQQMQGFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 614.75, ALogP 4.29, HBA 8, HBD 4, PSA 178.52, QED 0.2
Compound (SMILES): O=C1COC(C#Cc2ccoc2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIKey: YCJGNCRQLJTPHJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.7, ALogP 3.71, HBA 3, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): CCCn1c(=O)n(CC#N)c(=O)c2[nH]cnc21
InChIKey: OMIAIGOPTZCZJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 233.23, ALogP -0.18, HBA 6, HBD 1, PSA 96.47, QED 0.79
Compound (SMILES): CCCn1c(=O)n(CCC(N)=O)c(=O)c2[nH]cnc21
InChIKey: HLCGTULREUVGEC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 31500 nM (pChEMBL 4.5)
Descriptors: MW 265.27, ALogP -0.83, HBA 6, HBD 2, PSA 115.77, QED 0.73
Compound (SMILES): O=C(O)CC/C=C/c1c(Cc2cccnc2)ccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: OWYOTCJNHQXESB-ORCRQEGFSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 511.04, ALogP 5.04, HBA 4, HBD 2, PSA 96.36, QED 0.42
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: QYSRKEKGXZIJBG-MAUKXSAKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.91, ALogP 1.94, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): OC1CCCCCC1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: RVUQSGISTJEQPF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 422.61, ALogP 4.35, HBA 4, HBD 1, PSA 35.94, QED 0.64
Compound (SMILES): OCCOc1ccccc1-c1nc2ccc[nH]c-2n1
InChIKey: RKXNODNEOOARPM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 255.28, ALogP 1.95, HBA 4, HBD 2, PSA 71.03, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal Growth Factor Receptor (EGFR) autophosphorylation
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: UIAARIUTYORWEV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 342.76, ALogP 4.29, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): C=CC(=O)N(C)c1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: FHHOEGKZVIYWLM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.96, ALogP 3.81, HBA 8, HBD 1, PSA 92.71, QED 0.35
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)O
InChIKey: GVGYEFKIHJTNQZ-ZIHBUVQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 289.33, ALogP 1.78, HBA 4, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): CCOC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: NMPOSNRHZIWLLL-CIDNJEQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.39, ALogP 2.26, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): N#Cc1ccc(/C(=N\c2ccc(Br)cc2)n2ccnc2)cc1
InChIKey: GNQIXJZCBRCKKS-HEHNFIMWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 351.21, ALogP 4.14, HBA 4, HBD 0, PSA 53.97, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCCN(C)C
InChIKey: DKBAOZZHNYPUBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 484.4, ALogP 4.98, HBA 6, HBD 2, PSA 79.38, QED 0.31
Compound (SMILES): CC1OC(/C=C/C2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIKey: UZQLDBWLAOCBOO-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 345.75, ALogP 4.42, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O
InChIKey: DNXHEGUUPJUMQT-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 270.37, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CCCNc1ccccc1-c1nc2ccc[nH]c-2n1
InChIKey: OBJDYETZIKMWIK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 252.32, ALogP 3.4, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): O=C1COC(/C=C/C2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIKey: RIFHBKAORDJJNW-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 331.72, ALogP 4.03, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(=O)N[C@H](CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: FOPJEVCXMWTXGE-WIHCDAFUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 643.81, ALogP 3.98, HBA 6, HBD 4, PSA 141.67, QED 0.18
Compound (SMILES): CC(=O)N[C@H](CSCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: VMNCMSQBCKDMCX-FRXPANAUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibitory activity against HIV-1 protease
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 575.78, ALogP 4.28, HBA 5, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UUUHXMGGBIUAPW-CSCXCSGISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound is evaluated for the inhibition of porcine plasma Angiotensin I converting enzyme
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1101.28
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2cc(OC)c3ccccc3c2OC)cc1
InChIKey: GQZNHBAQKXQYIV-SJHOIFEDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 571.71, ALogP 6.51, HBA 7, HBD 1, PSA 67.41, QED 0.17
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: PVHMTQKFPXCDJQ-PFDUYEAOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 756.91, ALogP 0.73, HBA 9, HBD 5, PSA 178.64, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1SCCCN(CC)CC
InChIKey: DHTCKGXFZBUXRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 514.49, ALogP 6.08, HBA 6, HBD 2, PSA 70.15, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: RSAVYUKMYLHWGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 512.41, ALogP 4.36, HBA 7, HBD 2, PSA 88.61, QED 0.33
Compound (SMILES): N#Cc1ccc2c(c1)CCC=C2n1ccnc1
InChIKey: WMFHHZOZJZSADW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 221.26, ALogP 2.59, HBA 3, HBD 0, PSA 41.61, QED 0.74
Compound (SMILES): N#Cc1ccc([C@H]2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-CQSZACIVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: UVLMBMAKGAUBDU-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound is evaluated for the inhibition of porcine plasma Angiotensin I converting enzyme
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 423.47, ALogP 1.22, HBA 4, HBD 3, PSA 115.81, QED 0.59
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)SCC
InChIKey: PDQJGVKVBJRGKU-KHUDPXOFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 743.94, ALogP 2.74, HBA 8, HBD 4, PSA 163.01, QED 0.12
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: WZJFKVHMXBGZBQ-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound is evaluated for the inhibition of porcine plasma Angiotensin I converting enzyme
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.48, ALogP 2.45, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N2CCC[C@H]2C(=O)O)cc1
InChIKey: YQSVZJGTHYNHTL-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound is evaluated for the inhibition of porcine plasma Angiotensin I converting enzyme
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 473.55, ALogP 1.08, HBA 5, HBD 3, PSA 132.88, QED 0.5
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)OC1CC(F)(F)F
InChIKey: FKTMEYCTKFTZJM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 411.73, ALogP 4.8, HBA 2, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): CCCC1OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIKey: UZNAQYSRJBUJQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.79, ALogP 4.65, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CCC1OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIKey: VBZDOTWQJMEDRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 357.76, ALogP 4.26, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): CCC1OC(/C=C/C2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIKey: TUFQSDDYFMZWMX-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 359.78, ALogP 4.81, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)c1nccs1
InChIKey: WIOOFYGDQKSNAX-LLJLJFOGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was determined
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 512.64, ALogP 0.24, HBA 8, HBD 5, PSA 170.53, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)C(=O)NCCc1ccccc1
InChIKey: TWEWLGCOQPUDAQ-FOUYOVOOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was determined
Measurement: Ki = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 576.7, ALogP -0.18, HBA 7, HBD 6, PSA 186.74, QED 0.08
Compound (SMILES): CC1OC(/C=C/C2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O
InChIKey: HKJDKJAZZLLONW-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.29, ALogP 3.91, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): CC(C)C1OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIKey: IPSBUWDPDDIXCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 371.79, ALogP 4.5, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: XZIVHTRFIFVIKV-YAZNYETNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 774.88, ALogP -0.68, HBA 11, HBD 5, PSA 204.94, QED 0.09
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccnc1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: MPZVHRBLHWRGCZ-OKCSSABNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 740.89, ALogP 2.7, HBA 8, HBD 5, PSA 161.99, QED 0.13
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccccc1-3
InChIKey: YUSPOIGOKXQAJK-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 from rat brain corpus striatal preparations using [3H]SCH-23390
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 263.38, ALogP 4.22, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCOc1ccccc1-c1nc2ccc[nH]c-2n1
InChIKey: UZVAGZFEGVYONP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 239.28, ALogP 2.98, HBA 3, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCc1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: CPIXZTVAWRJKJK-KBTAHEGTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 379.46, ALogP 3.44, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: NSUSTNSFASZPEW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.43, ALogP 3.93, HBA 3, HBD 1, PSA 65.64, QED 0.74
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: LTLNVCKEGZFTEG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 617.62, ALogP 5.38, HBA 4, HBD 0, PSA 74.76, QED 0.15
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: NPLGQVKZFGJWAI-STQMWFEESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound is evaluated for the inhibition of porcine plasma Angiotensin I converting enzyme
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.36, ALogP -0.25, HBA 4, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)OCC
InChIKey: RMVGKCQDVNQSGV-QPWGPPCNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 672.79, ALogP 1.84, HBA 8, HBD 4, PSA 163.37, QED 0.14
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)OCC
InChIKey: AEIQMTCHERRLBO-GSDHBNRESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 670.78, ALogP 2.05, HBA 8, HBD 3, PSA 160.21, QED 0.13
Compound (SMILES): NCC(O)c1ccc(O)c(O)c1F
InChIKey: FOTRTWXNJQSQJS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding of [3H]dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H]1Cn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21
InChIKey: UXWBJGNKNTZXMY-XMMPIXPASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.65, ALogP 3.83, HBA 6, HBD 0, PSA 92.16, QED 0.49
Compound (SMILES): O=C(c1ccc2cc[nH]c2c1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: VYUFKLNHLUGAFS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.43, ALogP 3.93, HBA 3, HBD 1, PSA 65.64, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
InChIKey: CIPQGGYPCPIDBB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 332.38, ALogP 0.99, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): c1ccc(COCCCOCc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: DTKHBDWLVRZIQF-SAIUNTKASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 495.66, ALogP 6.63, HBA 4, HBD 1, PSA 39.72, QED 0.22
Compound (SMILES): COc1cccc(C(=O)OCc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)c1
InChIKey: ASQMFMQEQUQENN-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 481.59, ALogP 5.87, HBA 5, HBD 1, PSA 56.79, QED 0.32
Compound (SMILES): O=C(CNC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIKey: ZPOAJFPTNSFEDJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.27, ALogP 1.93, HBA 5, HBD 1, PSA 98.54, QED 0.39
Compound (SMILES): Nc1ncc(Cc2cccc(CO)c2)c(N)n1
InChIKey: LFEJRVMXZUZEDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 230.27, ALogP 0.72, HBA 5, HBD 3, PSA 98.05, QED 0.72
Compound (SMILES): CCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: RNZGHILIUCETNY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.46, ALogP 3.97, HBA 5, HBD 2, PSA 87.05, QED 0.64
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-LJQANCHMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for binding affinity against thymidylate synthase(TS)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.48, ALogP 1.61, HBA 8, HBD 5, PSA 178.97, QED 0.27
Compound (SMILES): CCCCOc1ccccc1-c1nc2ccc[nH]c-2n1
InChIKey: KRERIEJRCQLQLV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 267.33, ALogP 3.76, HBA 3, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H](NS(=O)(=O)N1CCOCC1)C(O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: GNIIVXQGFBZGAC-VUTLOQLPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 772.91, ALogP 0.22, HBA 10, HBD 6, PSA 198.87, QED 0.11
Compound (SMILES): c1ccc(CCOCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: JTZXQEATWZNLOK-ZWXJPIIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.64, ALogP 6.14, HBA 4, HBD 1, PSA 39.72, QED 0.26
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccnc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: AXTLQKNBXADTQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 549.72, ALogP 3.47, HBA 5, HBD 0, PSA 87.65, QED 0.19
Compound (SMILES): O=C(OCc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1
InChIKey: AVLVAUANAZZZAY-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 451.57, ALogP 5.86, HBA 4, HBD 1, PSA 47.56, QED 0.36
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChIKey: NPAGDVCDWIYMMC-IZPLOLCNSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 274.4, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1
InChIKey: DHMLNZRDVQLQBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 542.42, ALogP 4.16, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): NCC(O)c1cc(O)c(O)cc1F
InChIKey: SBUQBFTXTZSRMH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against alpha-1 adrenergic receptor in guinea pig cerebral cortical membranes by displacement of [3H]- WB-4101
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: ZWQLWJWDJCCGFN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 300.41, ALogP 3.19, HBA 5, HBD 2, PSA 87.05, QED 0.73
Compound (SMILES): O=C(c1ccc2ncsc2c1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: SFOMSQRJPFUPFD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.47, ALogP 4.06, HBA 5, HBD 0, PSA 62.74, QED 0.66
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: VMKHTPDJHSKOJB-WDJCGXDUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 786.94, ALogP 0.73, HBA 10, HBD 5, PSA 187.87, QED 0.12
Compound (SMILES): CC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: OZJSXGYSIKZBOF-AWCRTANDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 756.87, ALogP -0.05, HBA 10, HBD 4, PSA 192.55, QED 0.15
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: ILVIKHFAJWQSOQ-HZFUHODCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 772.87, ALogP -0.47, HBA 11, HBD 4, PSA 201.78, QED 0.11
Compound (SMILES): COc1ccc(-c2ccccc2C#N)c(OC)c1OC
InChIKey: AJATZTRKISULHN-UHFFFAOYSA-N
Target: Tubulin polymerization-promoting protein (SINGLE PROTEIN), Bos taurus
UniProt: Q27957
Assay: Inhibition of Bos taurus (bovine) brain tubulin polymerization
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.3, ALogP 3.25, HBA 4, HBD 0, PSA 51.48, QED 0.85
Compound (SMILES): O=C(O)CSC(CCCc1ccccc1)(CCc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: YPNHLLDCUZLMTI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: The compound was tested for the inhibition of binding of [125I]- L- 691,831 binding to 5-lipoxygenase activating protein (FLAP)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 561.75, ALogP 8.48, HBA 4, HBD 1, PSA 59.42, QED 0.15
Compound (SMILES): c1ccc(COCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: GJILJTBTLYHBPL-JSOSNVBQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 467.61, ALogP 6.1, HBA 4, HBD 1, PSA 39.72, QED 0.29
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1
InChIKey: HQXBYBOVCDPXCB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 260.3, ALogP 1.25, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): Cc1nc(-c2ccncc2)sc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: AJMCFRCKANGIPC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.52, ALogP 4.27, HBA 6, HBD 0, PSA 75.63, QED 0.62
Compound (SMILES): O=C(c1ccc2occc2c1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: BTLLWMUYMPGEPK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.41, ALogP 4.19, HBA 4, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(OC)c(OC)c2OC)c(C)c1
InChIKey: VUJHYKJFTJBXHO-UHFFFAOYSA-N
Target: Tubulin polymerization-promoting protein (SINGLE PROTEIN), Bos taurus
UniProt: Q27957
Assay: Inhibition of Bos taurus (bovine) brain tubulin polymerization
Measurement: EC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.34, ALogP 3.7, HBA 4, HBD 0, PSA 36.92, QED 0.84
Compound (SMILES): COc1ccc(-c2ccc(OC)c(OC)c2OC)c(C#N)c1
InChIKey: GVDLHOZBGFAALZ-UHFFFAOYSA-N
Target: Tubulin polymerization-promoting protein (SINGLE PROTEIN), Bos taurus
UniProt: Q27957
Assay: Inhibition of Bos taurus (bovine) brain tubulin polymerization
Measurement: EC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.33, ALogP 3.26, HBA 5, HBD 0, PSA 60.71, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(OC)c(OC)c2OC)c([N+](=O)[O-])c1
InChIKey: FMKXKFXUJQNAHC-UHFFFAOYSA-N
Target: Tubulin polymerization-promoting protein (SINGLE PROTEIN), Bos taurus
UniProt: Q27957
Assay: Inhibition of Bos taurus (bovine) brain tubulin polymerization
Measurement: EC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.31, ALogP 3.3, HBA 6, HBD 0, PSA 80.06, QED 0.6
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: SBQHXMHGXWOGFR-ZWXJPIIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.64, ALogP 6.49, HBA 4, HBD 1, PSA 39.72, QED 0.25
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIKey: NVUUMOOKVFONOM-GPBSYSOESA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccc(OCCN5CCOCC5)cc4c3)cc2)cc1
InChIKey: SHAMCHNYKIYNST-AMAPPZPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 610.8, ALogP 6.2, HBA 7, HBD 1, PSA 61.42, QED 0.16
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4cc(OCCN5CCOCC5)ccc4c3)cc2)cc1
InChIKey: NFGSWDKOHGAPRT-AMAPPZPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 610.8, ALogP 6.2, HBA 7, HBD 1, PSA 61.42, QED 0.16
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3[C@H](CSc4ccncc4)CNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: CKFYLSMACGXFQB-XHFCRVKJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 604.82, ALogP 7.9, HBA 6, HBD 1, PSA 52.61, QED 0.1
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIKey: WRHKZVFBIZOZCV-XZOQPEGZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 554.43, ALogP 4.55, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): Cc1nc(-c2cccs2)ncc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: YAEPLKVIQHPZPJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.52, ALogP 4.27, HBA 6, HBD 0, PSA 75.63, QED 0.62
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1
InChIKey: FLVRDMUHUXVRET-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of the binding of [3H]L-689,560 ([3H]-4) to the strychnine-insensitive glycine site on rat brain membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.8, ALogP 5.35, HBA 3, HBD 2, PSA 62.32, QED 0.52
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: KUUQJUDFHATCIV-DTXPUJKBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 718.84, ALogP 1.81, HBA 8, HBD 4, PSA 158.41, QED 0.14
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
InChIKey: GOFCPYKUMJBHBH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.42, ALogP 0.53, HBA 6, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2cccc(I)c2)c2ccccn2)CC1
InChIKey: NZJKKAUVFSXIBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of binding of [125I]8-OH-PIPAT ligand to 5-hydroxytryptamine 1A receptor of rat hippocampal homogenates
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 542.42, ALogP 4.16, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccccc2I)c2ccccn2)CC1
InChIKey: FEWVGWQFFXAJCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of binding of [125I]8-OH-PIPAT ligand to 5-hydroxytryptamine 1A receptor of rat hippocampal homogenates
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 542.42, ALogP 4.16, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC(NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
InChIKey: QJXVROLCYARZCT-WUFLDLQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human cathepsin K
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 622.76, ALogP 4.34, HBA 7, HBD 3, PSA 143.14, QED 0.3
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1ccccc1
InChIKey: RDXQSWLUXKUQSI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of the binding of [3H]L-689,560 ([3H]-4) to the strychnine-insensitive glycine site on rat brain membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 271.7, ALogP 3.55, HBA 2, HBD 2, PSA 53.09, QED 0.71
Compound (SMILES): COCOc1ccc(Cc2cccc(-c3c(O)nc4cc(Cl)ccc4c3O)c2)cc1
InChIKey: JNVNXHMNESKCEC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of the binding of [3H]L-689,560 ([3H]-4) to the strychnine-insensitive glycine site on rat brain membranes
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 421.88, ALogP 5.54, HBA 5, HBD 2, PSA 71.81, QED 0.4
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(O)c1-c1cccc(Cc2ccsc2)c1
InChIKey: UACGCNCLAOPGCQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of the binding of [3H]L-689,560 ([3H]-4) to the strychnine-insensitive glycine site on rat brain membranes
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 367.86, ALogP 5.62, HBA 4, HBD 2, PSA 53.35, QED 0.49
Compound (SMILES): Nc1cc2c(N)cc(Cc3ccccc3)cc2[nH]1
InChIKey: GALWZNWWEACLKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase obtained from Escherichia coli
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 237.31, ALogP 2.92, HBA 2, HBD 3, PSA 67.83, QED 0.6
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1
InChIKey: AZFBFLIHJUFRQE-VTIYRKAUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 511.66, ALogP 6.5, HBA 5, HBD 1, PSA 48.95, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: UCKHICKHGAOGAP-UONOGXRCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of the binding of [3H]L-689,560 ([3H]-4) to the strychnine-insensitive glycine site on rat brain membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.23, ALogP 4.13, HBA 3, HBD 4, PSA 90.46, QED 0.64
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: XEJQSPNBNGMTCS-CVQLGRIRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 813.02, ALogP 3.66, HBA 8, HBD 5, PSA 186.48, QED 0.13
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)O)c1Br
InChIKey: PUIACDQDTSVCLT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 397.23, ALogP 1.86, HBA 7, HBD 3, PSA 133.58, QED 0.64