lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(N)=O)C2=O
InChIKey: OAPPTAHHCBBEDY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 379.25, ALogP 2.26, HBA 4, HBD 2, PSA 102.31, QED 0.85
Compound (SMILES): CNC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: LUDLSGUXLBEWMJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 5771 nM (pChEMBL 5.239999771118164)
Descriptors: MW 393.27, ALogP 2.52, HBA 4, HBD 2, PSA 88.32, QED 0.84
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N(C)C)C2=O
InChIKey: QTCAWQMHWREMFJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 3496 nM (pChEMBL 5.460000038146973)
Descriptors: MW 407.3, ALogP 2.87, HBA 4, HBD 1, PSA 79.53, QED 0.85
Compound (SMILES): CCN(CC)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: MFMDQBPDMCWAMW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 435.36, ALogP 3.65, HBA 4, HBD 1, PSA 79.53, QED 0.75
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCC(C(N)=O)CC1)C2=O
InChIKey: KVNIHXPFEOWXRI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 5982 nM (pChEMBL 5.21999979019165)
Descriptors: MW 490.39, ALogP 2.5, HBA 5, HBD 2, PSA 122.62, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)CN2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)CC1
InChIKey: PLSOUKNNDKPEQR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 490.39, ALogP 2.47, HBA 5, HBD 1, PSA 99.84, QED 0.71
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCN(S(C)(=O)=O)CC1)C2=O
InChIKey: FXPZWVGNKACNOO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 526.45, ALogP 1.88, HBA 6, HBD 1, PSA 116.91, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCN(C)CC1)C2=O
InChIKey: KTYRZCOFWKPJRP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.38, ALogP 2.55, HBA 5, HBD 1, PSA 82.77, QED 0.76
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCCC1)C2=O
InChIKey: NPDHHSAKDZBURI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 433.34, ALogP 3.4, HBA 4, HBD 1, PSA 79.53, QED 0.8
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCOCC1)C2=O
InChIKey: SOFQOASLSXGZBR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 449.34, ALogP 2.64, HBA 5, HBD 1, PSA 88.76, QED 0.78
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)Nc1ccnn1C)C2=O
InChIKey: SXXTUZFVBVFYTQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 459.34, ALogP 3.15, HBA 6, HBD 2, PSA 106.14, QED 0.61
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)NCc1cccnc1)C2=O
InChIKey: OZVWHEGOMPUFMZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 up to 40 uM
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 470.36, ALogP 3.49, HBA 5, HBD 2, PSA 101.21, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CC4CC(CC(CF)(C4)C2)C3)c2ccccn2)CC1
InChIKey: KIJWCTJVQRFESG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 EBNA cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 506.67, ALogP 4.8, HBA 5, HBD 0, PSA 48.91, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52CF)c2ccccn2)CC1
InChIKey: PJPXYNKEROPCAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 EBNA cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 474.58, ALogP 2.95, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)CC3)c2ccccn2)CC1
InChIKey: WAEVDDXBNJUJNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 EBNA cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 480.63, ALogP 4.56, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)C3)c2ccccn2)CC1
InChIKey: PSWXVBZJWHEKPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 EBNA cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 466.6, ALogP 4.17, HBA 5, HBD 0, PSA 48.91, QED 0.58
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CC3CC(CC(CF)(C3)C1)C2
InChIKey: APYUJYHMHJCFKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 EBNA cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.64, ALogP 4.5, HBA 5, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12C3C4C1C1C2C3C41CF
InChIKey: PYXAKJINLKPWGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 EBNA cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 460.55, ALogP 2.65, HBA 5, HBD 1, PSA 59.91, QED 0.69
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CCC(CF)(CC1)CC2
InChIKey: PGQULZMDRBKKTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 EBNA cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 466.6, ALogP 4.25, HBA 5, HBD 1, PSA 59.91, QED 0.66
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CCC(CF)(CC1)C2
InChIKey: DXMCIEXJGUDMBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 EBNA cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 452.57, ALogP 3.86, HBA 5, HBD 1, PSA 59.91, QED 0.69
Compound (SMILES): O=C(NCCCN1CCC(c2ccc(F)cc2)CC1)C1=Cc2cc(Br)ccc2OCC1
InChIKey: BOHSWBWGIHBCLE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]-eotaxin from CCR3 expressed in RBL-2H3 cells by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.41, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(CN3CCC(Cc4ccc(F)cc4)CC3)CC2)c1
InChIKey: WHGLMSULBHVGIP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1- alpha from CCR5 expressed in CHO K1 cells by scintillation proximity assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 490.64, ALogP 4.2, HBA 5, HBD 0, PSA 59.08, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)c2)cc1
InChIKey: HNMCJPTZHDRQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 311.34, ALogP 4.47, HBA 3, HBD 2, PSA 72.7, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)c2)cc1
InChIKey: CCVLMTQZUQGOLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.43, ALogP 4.01, HBA 4, HBD 2, PSA 83.05, QED 0.58
Compound (SMILES): Oc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)n2)cc1
InChIKey: KBPRLLIVAKEOFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.32, ALogP 3.7, HBA 4, HBD 3, PSA 82.03, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)n2)cc1
InChIKey: KYRAEBFMWIFUDJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 312.33, ALogP 3.87, HBA 4, HBD 2, PSA 85.59, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)n2)cc1
InChIKey: YZAHJPKQEQJEQU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.41, ALogP 3.4, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Oc1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)c2)cc1
InChIKey: BKQKPRMOYMYOAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)c2)cc1
InChIKey: SXIDCDVJCQQXAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 311.34, ALogP 4.47, HBA 3, HBD 2, PSA 72.7, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)c2)cc1
InChIKey: WHNSGFXLCCFUNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.43, ALogP 4.01, HBA 4, HBD 2, PSA 83.05, QED 0.58
Compound (SMILES): Oc1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)n2)cc1
InChIKey: CUCVHGWIGWGMTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.32, ALogP 3.7, HBA 4, HBD 3, PSA 82.03, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)n2)cc1
InChIKey: UUFJJJUTNNGIJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 312.33, ALogP 3.87, HBA 4, HBD 2, PSA 85.59, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)n2)cc1
InChIKey: PULKNPVEXMDFCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.41, ALogP 3.4, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Oc1ccc(-c2ccnc(-c3cc4cc(O)ccc4[nH]3)c2)cc1
InChIKey: NLJFBOXPANMGKW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): NC(=S)N/N=C/c1ccc(Br)cc1
InChIKey: HMOSVEOPAUPPHT-VZUCSPMQSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 258.14, ALogP 1.62, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): NC(=S)N/N=C/c1ccccc1OCc1ccccc1
InChIKey: QTKRXJOKZCYAGZ-LICLKQGHSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 285.37, ALogP 2.43, HBA 3, HBD 2, PSA 59.64, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(N)=S)cc1OCc1ccccc1
InChIKey: WGINHQMBNLWSHG-VCHYOVAHSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 315.4, ALogP 2.44, HBA 4, HBD 2, PSA 68.87, QED 0.49
Compound (SMILES): NC(=S)N/N=C/c1cccc(O)c1O
InChIKey: BBAULBCUTURIMD-ONNFQVAWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 211.25, ALogP 0.26, HBA 4, HBD 4, PSA 90.87, QED 0.24
Compound (SMILES): COc1cc(/C=N/NC(N)=S)cc(OC)c1O
InChIKey: VQIQQYLIOAABJK-LFYBBSHMSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 255.3, ALogP 0.58, HBA 5, HBD 3, PSA 89.1, QED 0.41
Compound (SMILES): C/C=C/C=N/NC(N)=S
InChIKey: OWTTWSQTSRNFHY-AOGGBPEJSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 143.21, ALogP 0.38, HBA 2, HBD 2, PSA 50.41, QED 0.33
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccccc2)C2CC2)cc(OCCOC)c1
InChIKey: NHXKTRMFQYHBQT-PXJZQJOASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 496.65, ALogP 3.28, HBA 6, HBD 2, PSA 80.26, QED 0.41
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cccc(OC)c2)C2CC2)cc(OCCOC)c1
InChIKey: HGUHENQPTCHQJU-DGPALRBDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 526.67, ALogP 3.29, HBA 7, HBD 2, PSA 89.49, QED 0.37
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cccc(Cl)c2)C2CC2)cc(OCCOC)c1
InChIKey: FRQZZZMNFZPPFC-PXJZQJOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 531.09, ALogP 3.93, HBA 6, HBD 2, PSA 80.26, QED 0.38
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cccc(F)c2)C2CC2)cc(OCCOC)c1
InChIKey: BQMJVGIICQAEKL-PXJZQJOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 514.64, ALogP 3.42, HBA 6, HBD 2, PSA 80.26, QED 0.4
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(C)c(F)c2)C2CC2)cc(OCCOC)c1
InChIKey: QYXGOMLDWHJGQK-OFSOJUDTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 528.67, ALogP 3.73, HBA 6, HBD 2, PSA 80.26, QED 0.39
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(Cl)c(F)c2)C2CC2)cc(OCCOC)c1
InChIKey: KRWJFUBQWFLSGP-IRPSRAIASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 549.08, ALogP 4.07, HBA 6, HBD 2, PSA 80.26, QED 0.37
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)cc(OCCOC)c1
InChIKey: STXFMRGIISYYJC-IRPSRAIASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 532.63, ALogP 3.56, HBA 6, HBD 2, PSA 80.26, QED 0.38
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cc(F)cc(F)c2)C2CC2)cc(OCCOC)c1
InChIKey: OPUYLKSOQDPFIT-PXJZQJOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 532.63, ALogP 3.56, HBA 6, HBD 2, PSA 80.26, QED 0.38
Compound (SMILES): COCCCc1cc(CN(C(=O)C2CNCCC2(O)c2ccc(F)c(F)c2)C2CC2)cc(OCCOC)c1
InChIKey: STXFMRGIISYYJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 532.63, ALogP 3.56, HBA 6, HBD 2, PSA 80.26, QED 0.38
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: FWYULHNNWLZLLU-ZHRRBRCNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 455.33, ALogP 4.26, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1
InChIKey: FAHCBYJKBBACKL-RLWLMLJZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 492.99, ALogP 4.19, HBA 4, HBD 2, PSA 61.8, QED 0.52
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1c[nH]c2cccc(F)c12)C1CC1
InChIKey: ZGIDCXXYEXOUKL-OSPHWJPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.47, ALogP 3.57, HBA 3, HBD 3, PSA 68.36, QED 0.56
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1c[nH]c2cccc(Cl)c12)C1CC1
InChIKey: DSGWDXYVJJIYQG-OSPHWJPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 459.92, ALogP 4.09, HBA 3, HBD 3, PSA 68.36, QED 0.54
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1c[nH]c2cccc(Br)c12)C1CC1
InChIKey: CPXLZICOKBVEDB-OSPHWJPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 504.38, ALogP 4.2, HBA 3, HBD 3, PSA 68.36, QED 0.49
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
InChIKey: QETRMJYOTVAWOJ-PIKZIKFNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 515.58, ALogP 4.08, HBA 5, HBD 2, PSA 66.73, QED 0.42
Compound (SMILES): COCCCc1ccc(F)c2c(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c[nH]c12
InChIKey: YXCBIJXQIYZLHF-PIKZIKFNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 515.58, ALogP 4.15, HBA 4, HBD 3, PSA 77.59, QED 0.37
Compound (SMILES): COCCCc1ccc(F)c2c(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)cn(CCCOC)c12
InChIKey: AKMRUTYKQUCDPI-GOXGLGGOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 587.68, ALogP 4.66, HBA 6, HBD 2, PSA 75.96, QED 0.28
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CCC#N)c21
InChIKey: VUCADTGOPRKOHW-XJFCNFDWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 568.64, ALogP 4.54, HBA 6, HBD 2, PSA 90.52, QED 0.33
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CS(C)(=O)=O)c21
InChIKey: ZHYYYLQRSXPOFI-DJUQAAIZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 607.7, ALogP 3.63, HBA 7, HBD 2, PSA 100.87, QED 0.32
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CN3CCOCC3)c21
InChIKey: RPKQQZBIQPFJRD-NYFMKLKXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 614.71, ALogP 3.92, HBA 7, HBD 2, PSA 79.2, QED 0.32
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(Cn3ccnc3)c21
InChIKey: AJMOXIHRFKBMKQ-GOXGLGGOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 595.67, ALogP 4.33, HBA 7, HBD 2, PSA 84.55, QED 0.25
Compound (SMILES): CONC(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
InChIKey: SPERKZDVLBCHIJ-WINIVTDRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 530.55, ALogP 2.72, HBA 6, HBD 3, PSA 95.83, QED 0.39
Compound (SMILES): CON(C)C(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
InChIKey: XEOJLCSVRLTGNZ-NGOKVRLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 544.57, ALogP 3.07, HBA 6, HBD 2, PSA 87.04, QED 0.43
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ncco2)c2cccc(F)c12)C1CC1
InChIKey: QZXDATHVRTVPJZ-NGOKVRLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 524.54, ALogP 4.08, HBA 6, HBD 2, PSA 83.53, QED 0.38
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccon2)c2cccc(F)c12)C1CC1
InChIKey: IYTSDTLEKPMRCI-PIKZIKFNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 524.54, ALogP 4.08, HBA 6, HBD 2, PSA 83.53, QED 0.38
Compound (SMILES): Cc1cc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)no1
InChIKey: LONGBUKARLUIMU-MNNSJKJDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 538.57, ALogP 4.39, HBA 6, HBD 2, PSA 83.53, QED 0.36
Compound (SMILES): Cc1noc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)n1
InChIKey: UJRWZLOYJFZKKG-NGOKVRLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 539.56, ALogP 3.79, HBA 7, HBD 2, PSA 96.42, QED 0.37
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cnoc2)c2cccc(F)c12)C1CC1
InChIKey: GSTOXAXQXFXCNT-PIKZIKFNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 524.54, ALogP 4.08, HBA 6, HBD 2, PSA 83.53, QED 0.38
Compound (SMILES): Cc1noc(C)c1Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
InChIKey: MAUZJOGWTCRKSO-DJUQAAIZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 552.6, ALogP 4.7, HBA 6, HBD 2, PSA 83.53, QED 0.35
Compound (SMILES): Cn1ncnc1Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
InChIKey: VAJPKQSBDSQSPA-NGOKVRLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 538.57, ALogP 3.22, HBA 7, HBD 2, PSA 88.21, QED 0.38
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccccc2)c2cccc(F)c12)C1CC1
InChIKey: JPVGYGPMNFNVTR-XJFCNFDWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 533.59, ALogP 5.1, HBA 4, HBD 2, PSA 57.5, QED 0.35
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccccc2OC(F)F)c2cccc(F)c12)C1CC1
InChIKey: IKMISGUCMXQLNN-HEIROHQZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 599.6, ALogP 5.7, HBA 5, HBD 2, PSA 66.73, QED 0.24
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccc(OC(F)F)c2)c2cccc(F)c12)C1CC1
InChIKey: SDWQCOVERLZWAC-QNLPTKCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 599.6, ALogP 5.7, HBA 5, HBD 2, PSA 66.73, QED 0.24
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccc(OC(F)F)cc2)c2cccc(F)c12)C1CC1
InChIKey: XHUFNAKJPMHBAE-QNLPTKCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 599.6, ALogP 5.7, HBA 5, HBD 2, PSA 66.73, QED 0.24
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1
InChIKey: WYPKPMSOWOXCPF-XJFCNFDWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 551.58, ALogP 5.23, HBA 4, HBD 2, PSA 57.5, QED 0.31
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccc(F)c(F)c2)c2cccc(F)c12)C1CC1
InChIKey: UIZGWTRYQVFMHV-UVDDSOTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 569.57, ALogP 5.37, HBA 4, HBD 2, PSA 57.5, QED 0.29
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccnc2)c2cccc(F)c12)C1CC1
InChIKey: GTPUUTXWVUCADD-DJUQAAIZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 534.58, ALogP 4.49, HBA 5, HBD 2, PSA 70.39, QED 0.37
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccncc2)c2cccc(F)c12)C1CC1
InChIKey: WHFCAFURBKBBKC-DJUQAAIZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.58, ALogP 4.49, HBA 5, HBD 2, PSA 70.39, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: IVQBXMPXSLAIFC-OSMHAOILSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Antagonist activity at FP receptor in bovine myometrial strip assessed as inhibition of PGF-2alpha-induced contractions
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1002.14
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cc(Cl)sc2Cl)nc2sc(Cl)cn12
InChIKey: HHTRGWKZDFARGH-BPSDMEGGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.71, ALogP 3.9, HBA 6, HBD 3, PSA 91.56, QED 0.36
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccccc2)nc2sc(Cl)cn12
InChIKey: MGEOWCXGCADFST-ZDEOBDHWSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.79, ALogP 2.53, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(F)cc2)nc2sc(Cl)cn12
InChIKey: IWKBRDNDXCWQFC-RZFZGDDESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.78, ALogP 2.67, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(F)c([N+](=O)[O-])c2)nc2sc(Cl)cn12
InChIKey: CVPQWBFIMWKROD-BLSWVXOOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.78, ALogP 2.58, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cl.N#Cc1ccc(-c2nc3sc(Cl)cn3c2/C=N/NC(=N)N)cc1
InChIKey: SKOZHOUHJANRRO-HKPLGMKZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.8, ALogP 2.4, HBA 6, HBD 3, PSA 115.35, QED 0.38
Compound (SMILES): Cc1nn2c(/C=N/NC(=N)N)c(-c3cc(Cl)sc3Cl)nc2s1.Cl
InChIKey: UFQWVBHLTZBVQM-LIXKLSGSSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.28, ALogP 2.95, HBA 7, HBD 3, PSA 104.45, QED 0.37
Compound (SMILES): Oc1ccc(-c2ccnc(-c3cc4ccc(O)cc4[nH]3)c2)cc1
InChIKey: AXHMASICYOQTRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): COc1ccc(CN(CCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: LAKQJOXTAMPPOO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 469.59, ALogP 4.04, HBA 5, HBD 1, PSA 64.7, QED 0.42
Compound (SMILES): COc1ccc(CN(CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: BWBDWEIXBARWJD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 504.03, ALogP 4.69, HBA 5, HBD 1, PSA 64.7, QED 0.38
Compound (SMILES): COc1ccc(CN(CCN2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: GREREVYRUNFCTM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting
Measurement: Ki = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.58, ALogP 3.43, HBA 6, HBD 1, PSA 77.59, QED 0.43
Compound (SMILES): COc1ccc(CN(CCN(C)CCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: XUSZWVLIKIUVKA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 526.69, ALogP 3.97, HBA 6, HBD 1, PSA 67.94, QED 0.32
Compound (SMILES): COc1ccc(CN(CCN(C)CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: GZUNLKUPHLSRKX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 561.13, ALogP 4.62, HBA 6, HBD 1, PSA 67.94, QED 0.29
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: IDNLJMLLYBSJEB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 439.56, ALogP 4.73, HBA 3, HBD 1, PSA 48.57, QED 0.45
Compound (SMILES): COc1ccc(CN(CCN[C@H]2CCN(C(=O)c3cc4ccccc4[nH]3)C2)c2ccccn2)cc1
InChIKey: KZGYBDPASGTNOZ-QHCPKHFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting
Measurement: Ki = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 469.59, ALogP 4.08, HBA 5, HBD 2, PSA 73.49, QED 0.39
Compound (SMILES): COc1ccc(CN(CCN(C)CC(C)Nc2ccc3[nH]c(C(=O)N4CCN(C)CC4)cc3c2)c2ccccn2)cc1
InChIKey: YMLNOWNONRZEDQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 569.75, ALogP 4.4, HBA 7, HBD 2, PSA 79.97, QED 0.26
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1
InChIKey: LLBZLFNYOYVBFX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 579.72, ALogP 5.04, HBA 6, HBD 2, PSA 72.43, QED 0.27
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C2CCN(C(=O)c3c4ccccc4cc4ccccc34)CC2)C1
InChIKey: TXUIRLUAKARNPD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.65, ALogP 5.18, HBA 3, HBD 0, PSA 43.86, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1cccc(N2CCN(C(=O)c3c4ccccc4cc4ccccc34)CC2)c1
InChIKey: KWLZPERNJAGQKZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 465.6, ALogP 5.44, HBA 3, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): CCN1Cc2ccc(N3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)cc2C1=O
InChIKey: ABSYLAQLNZQXAB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.55, ALogP 4.93, HBA 3, HBD 0, PSA 43.86, QED 0.42
Compound (SMILES): CCN1CCC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C1=O
InChIKey: OCMDYJWGAQELTA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.63, ALogP 4.93, HBA 3, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): CCN1CCCC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C1=O
InChIKey: SUJPLSLDZHKORQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 483.66, ALogP 5.32, HBA 3, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): CC1CC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C(=O)O1
InChIKey: DPNPWGOZTQVNEE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.59, ALogP 5.02, HBA 4, HBD 0, PSA 49.85, QED 0.4
Compound (SMILES): CC1(C)CC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C(=O)O1
InChIKey: WVVPDZUTUIUEIL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 470.61, ALogP 5.41, HBA 4, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): CC1(C)CC2(CCCN(C3CCN(C(=O)c4csc5ccccc45)CC3)C2)C(=O)O1
InChIKey: DZKYSNWZKZCHOU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 426.58, ALogP 4.31, HBA 5, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): Cc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: DKKUDYHDGKYYJW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 440.61, ALogP 4.62, HBA 5, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): CC1(C)CC2(CCCN(C3CCN(C(=O)c4c(N)sc5ccccc45)CC3)C2)C(=O)O1
InChIKey: UMEWLRYFBAISSB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 441.6, ALogP 3.9, HBA 6, HBD 1, PSA 75.87, QED 0.72
Compound (SMILES): CC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: KGLWLAUTFWCKHY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.63, ALogP 4.27, HBA 6, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CC1(C)CC2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C(=O)O1
InChIKey: SJPYDPLSWLTOHX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.62, ALogP 3.8, HBA 6, HBD 2, PSA 104.97, QED 0.64
Compound (SMILES): CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: KNNSIUWFWJYVRB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 498.65, ALogP 4.06, HBA 6, HBD 2, PSA 90.98, QED 0.62
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: DSUNZEZCXUMUEH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 512.68, ALogP 4.46, HBA 6, HBD 2, PSA 90.98, QED 0.59
Compound (SMILES): CC1(C)CC2(CCCN(C3CCN(C(=O)c4c(NC(=O)NC5CCCCC5)sc5ccccc45)CC3)C2)C(=O)O1
InChIKey: KFNHIONVGXVTNZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 566.77, ALogP 5.77, HBA 6, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): CCCS(=O)(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: GPXOWKRFTZBHMI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 547.74, ALogP 4.47, HBA 7, HBD 1, PSA 96.02, QED 0.54
Compound (SMILES): CCN(CC)C(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: AEQMXNHFCMAJOR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 540.73, ALogP 5.19, HBA 6, HBD 1, PSA 82.19, QED 0.53