lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: QGQKSPNGSXCGIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.43, ALogP 5.28, HBA 5, HBD 3, PSA 109.1, QED 0.3
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)c4cccc(OC(F)(F)F)c4)c4ccccc34)c21
InChIKey: YDLSDVFJILYSBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 494.43, ALogP 5.36, HBA 6, HBD 2, PSA 98.24, QED 0.34
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)c4cccc(SC(F)(F)F)c4)c4ccccc34)c21
InChIKey: CEYIUMPCOYXIFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 510.5, ALogP 6.07, HBA 6, HBD 2, PSA 89.01, QED 0.28
Compound (SMILES): COc1ccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)cc1
InChIKey: NASGVNPYCNAHQR-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.47, ALogP 3.37, HBA 8, HBD 2, PSA 108.88, QED 0.45
Compound (SMILES): C=Cc1cccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)c1
InChIKey: PMVGCPHYTUXQDM-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.48, ALogP 4, HBA 7, HBD 2, PSA 99.65, QED 0.46
Compound (SMILES): C=Cc1ccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)cc1
InChIKey: ZNBRPMTXGJMBHD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.48, ALogP 4, HBA 7, HBD 2, PSA 99.65, QED 0.46
Compound (SMILES): CC(C)N1CCC(Oc2cc3[nH]c(C(=O)N4CCOCC4)cc3cc2F)CC1
InChIKey: HNFOMWLERPVGCM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 389.47, ALogP 3.03, HBA 4, HBD 1, PSA 57.8, QED 0.87
Compound (SMILES): O=C(CP(=O)([O-])[O-])NCCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1.[K+].[K+]
InChIKey: QUMADGLSYPICFW-UHFFFAOYSA-L
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.21, ALogP 4.01, HBA 3, HBD 3, PSA 95.86, QED 0.44
Compound (SMILES): O=C(CP(=O)([O-])[O-])NCCCc1cccc(Oc2ccccc2)c1.[K+].[K+]
InChIKey: VIIVNJCQPLUIGT-UHFFFAOYSA-L
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 349.32, ALogP 2.71, HBA 3, HBD 3, PSA 95.86, QED 0.5
Compound (SMILES): O=C(CP(=O)([O-])[O-])NCCCc1cccc(Oc2ccc(Cl)cc2)c1.[K+].[K+]
InChIKey: NFAIEJMZDIAUEY-UHFFFAOYSA-L
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 383.77, ALogP 3.36, HBA 3, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): O=P([O-])([O-])CP(=O)([O-])CCCCc1cccc(Oc2ccccc2)c1.[K+].[K+].[K+]
InChIKey: ONEYZEKUBHAEAM-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.31, ALogP 4.21, HBA 3, HBD 3, PSA 104.06, QED 0.44
Compound (SMILES): CC(C)N(C)c1nc2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cn4)cc3)cc2[nH]1
InChIKey: FDNKPZZCTRKFKS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 453.47, ALogP 5.74, HBA 4, HBD 2, PSA 73.91, QED 0.4
Compound (SMILES): CC(C)N(C)c1nc2ccc(NC(=O)c3ccc(-c4ccccc4)nc3)cc2[nH]1
InChIKey: YXRHOIRPGMASOS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 385.47, ALogP 4.72, HBA 4, HBD 2, PSA 73.91, QED 0.52
Compound (SMILES): CC(C)N(C)c1nc2ccc(NC(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2[nH]1
InChIKey: WHHWLYLHRWBOHZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 403.46, ALogP 4.86, HBA 4, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): CC(C)N(C)c1nc2ccc(NC(=O)c3cncc(-c4ccc(F)cc4)c3)cc2[nH]1
InChIKey: OLYJZGBQHUBNII-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.46, ALogP 4.86, HBA 4, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CLJNCPQFXWBCTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 562.5, ALogP 7.17, HBA 4, HBD 0, PSA 54.78, QED 0.23
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1ccccc1Cl
InChIKey: CMPQNUJOBZJVPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 528.05, ALogP 6.52, HBA 4, HBD 0, PSA 54.78, QED 0.26
Compound (SMILES): CC1=CC(=O)O[C@@H]1[C@@H](O)/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C=O)[C@@H]2[C@@H](O)C[C@@]1(C)O
InChIKey: HIPZGFJAFCRGLN-URISLNGFSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.57, ALogP 3.09, HBA 6, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): CC1=CC(=O)O[C@@H]1C/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C=O)[C@@H]2[C@@H](O)C[C@@]1(C)O
InChIKey: BILUXNZIXILZTL-FTZSKZMTSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 418.57, ALogP 4.12, HBA 5, HBD 2, PSA 83.83, QED 0.39
Compound (SMILES): C=C1C[C@H](O)[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/[C@H](O)[C@H]1OC(=O)C=C1C
InChIKey: TWNFADMNOYVISL-MONHHEJASA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.57, ALogP 3.69, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): C=C1C[C@H](O)[C@@H]2[C@](C)(CCC[C@@]2(C)C=O)[C@H]1CC/C(C)=C/[C@H](O)[C@H]1OC(=O)C=C1C
InChIKey: FIAASXIBKXGSHS-MONHHEJASA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.56, ALogP 3.89, HBA 5, HBD 2, PSA 83.83, QED 0.39
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)c2)c1
InChIKey: KYFLIYLKGJJPKB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of wild type chicken N-terminal His-tagged cSrc expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 536.6, ALogP 6.72, HBA 8, HBD 3, PSA 139.9, QED 0.16
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)c1
InChIKey: MWDKKNFEOXEAEC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of wild type chicken N-terminal His-tagged cSrc expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): Nc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(Cl)c(-c2ccccc2)c1
InChIKey: LEHXVLBINZJAOJ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi lanosterol 14-alpha-demethylase expressed in Escherichia coli assessed as equilibrium dissociation constant for enzyme-inhibitor complex by difference spectroscopy
Measurement: Kd < 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 465, ALogP 7.11, HBA 4, HBD 2, PSA 55.87, QED 0.25
Compound (SMILES): Nc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1
InChIKey: ZGQKLJKGCUQYOG-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi lanosterol 14-alpha-demethylase expressed in Escherichia coli assessed as equilibrium dissociation constant for enzyme-inhibitor complex by difference spectroscopy
Measurement: Kd < 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 563.73, ALogP 8.74, HBA 6, HBD 2, PSA 68.76, QED 0.18
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1cccc(O)c1
InChIKey: NXAWTNITTPJQAL-RRGQHJHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 593.68, ALogP 2.36, HBA 5, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]3CCCN3C2=O)cc1
InChIKey: OGVYQAXJPKYKOQ-XFBWMNOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 607.71, ALogP 2.66, HBA 5, HBD 4, PSA 132.63, QED 0.26
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: UWYXKSHDABLYGG-XFBWMNOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 607.71, ALogP 2.66, HBA 5, HBD 4, PSA 132.63, QED 0.26
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: WLXBMPDHGQEWPS-RRGQHJHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 595.68, ALogP 2.79, HBA 4, HBD 4, PSA 123.4, QED 0.27
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccc(F)cc1
InChIKey: FSJNHBOOBOERLI-RRGQHJHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 595.68, ALogP 2.79, HBA 4, HBD 4, PSA 123.4, QED 0.27
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VWVDKFKCFKUUJB-QQJYNPJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LTBLKAZGCWAXOX-KDXIVRHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOP stably expressed in CHO cell membrane
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 462.55, ALogP 0.95, HBA 4, HBD 3, PSA 107.61, QED 0.63
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: OTUDCPUMJPNZRR-UYGLSEIWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): CCN1CCC(CCn2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1
InChIKey: CWDAVPSQFFXORE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 567.5, ALogP 6.62, HBA 8, HBD 2, PSA 94.69, QED 0.23
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(C4CCNCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: YIFLRNURKJVDHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 511.39, ALogP 5.42, HBA 8, HBD 3, PSA 103.48, QED 0.32
Compound (SMILES): CN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1
InChIKey: ZLCJQOQCUYDZNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 525.42, ALogP 5.77, HBA 8, HBD 2, PSA 94.69, QED 0.33
Compound (SMILES): CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1
InChIKey: PHNZIIMWDVXPGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: High Throughput Biochemical Assay: EGFR activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, EGFR-catalyzes the phosphorylation of a universal Tyrosine kinase peptide substrate labeled with XL665. Europium conjugated phosphor-tyrosine specific antibody binds the resulting phosphorylated peptide. Formation of phosphorylated peptide is quantified by TR-FRET with Europium as the donor and XL665 the acceptor. The assay was performed in two main steps. The first step is the kinase reaction step and the second step is the detection step with TR-FRET reagents. In brief, test compounds 1:3 serially diluted in DMSO were delivered into Corning white, low volume, non-binding 384 well plates using the Echo 550 acoustic liquid dispenser (Labcyte®). EGFR enzyme (Human EGFR, cytoplasmic domain [669-1210] from Carna Biosciences Cat. No. 08-115) and substrates TK substrate-biotin (included in Cisbio HTRF KinEASE-TK kit Cat. No. 62TK0PEJ) were dispensed into assay plates using a Multi-Flo (Bio-Tek Instruments). The standard 10 μL reaction mixture contained 6 μM ATP (1×Km) or 12 μM ATP (2×Km), 1 μM biotinylated peptide, 0.3 nM EGFR (for 1×Km ATP) or 0.1 nM EGFR (for 2×Km ATP) in reaction buffer (10 mM MOPs, pH 7.0, 1.5% Glycerol, 0.5 mg/ml BSA, 10 mM Mg-Acetate, 1 mM DTT, 0.025% NP-40). After 60 min of incubation at room temperature, 10 μL of Stop and Detect Solution (1:400 Europium Cryptate labeled anti-phosphorylated peptide antibody solution and 125 nM strepavidin-XL665 Tracer in a 50 mM Hepes pH 7.0 detection buffer containing sufficient EDTA) was added. The plate was then further incubated for over 60 minutes at room temperature and read using an Envision 2103 Multilabeled reader (PerkinElmer) with excitation/emission/FRET emission at 340 nm/615 nm/665 nm, respectively.
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 539.45, ALogP 6.16, HBA 8, HBD 2, PSA 94.69, QED 0.29
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: UQZIBYPLWBTFTR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 400.44, ALogP 3.84, HBA 5, HBD 1, PSA 84.42, QED 0.66
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccccc4Cl)cn3)CC2)c2ccccc21
InChIKey: QCEGGJGAGBFVRH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 434.88, ALogP 4.49, HBA 5, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3ncc(-c4cccc(Cl)c4)cn3)CC2)c2ccccc21
InChIKey: RBJDPJWSCQXGHW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 434.88, ALogP 4.49, HBA 5, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccc(Cl)cc4)cn3)CC2)c2ccccc21
InChIKey: WJXTYYFKFUCNAQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 434.88, ALogP 4.49, HBA 5, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)CC2)nc1
InChIKey: HHXPOXSFJXKWIY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 474.49, ALogP 4.83, HBA 6, HBD 0, PSA 68.94, QED 0.42
Compound (SMILES): COC(=O)c1ccc(Cc2nnc(N3CCN(c4ccc(C#N)cn4)CC3)c3ccccc23)cc1
InChIKey: MFFKXBCWGKLRSA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 464.53, ALogP 3.6, HBA 8, HBD 0, PSA 95.24, QED 0.41
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(C(=O)O)cc4)c4ccccc34)CC2)nc1
InChIKey: AOFZFQXTMXXBDW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.5, ALogP 3.51, HBA 7, HBD 1, PSA 106.24, QED 0.49
Compound (SMILES): N#Cc1ccc(N2CCCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: QGEYSRVCRYCOOT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)c1ccccc1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIKey: BXNFEIDLCTUCDO-IZJOZHIMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 2176.54
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)[C@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIKey: ZSRNGBQJYJHHEP-BNTADTERSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 2144.49
Compound (SMILES): CCC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: JYQKASJBFSTGSJ-WSELWOMSSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 2142.52
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](CC(C)(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIKey: CDXYNYYVYVUBGN-SVHLWNKKSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 2170.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: NTQVODZUQIATFS-WAUHAFJUSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at human recombinant PAR2 expressed in A549 cells assessed as inhibition of SLIGKV-NH2-induced intracellular calcium mobilization
Measurement: EC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 615.77, ALogP -1.68, HBA 9, HBD 9, PSA 255.07, QED 0.07
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OYXZMSRRJOYLLO-KGZHIOMZSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccc4ccccc4c3)c2)c2ncn(CCCO)c2n1
InChIKey: BILXHJBONVDEDN-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.5, ALogP 4.51, HBA 7, HBD 2, PSA 99.65, QED 0.39
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccco3)c2)c2ncn(CCCO)c2n1
InChIKey: JZEFKJPYPCBZGF-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 374.4, ALogP 2.95, HBA 8, HBD 2, PSA 112.79, QED 0.51
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccoc3)c2)c2ncn(CCCO)c2n1
InChIKey: ZTYQZHLPARCVSW-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.4, ALogP 2.95, HBA 8, HBD 2, PSA 112.79, QED 0.51
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cccs3)c2)c2ncn(CCCO)c2n1
InChIKey: NHSUTAMAYPVEKR-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.47, ALogP 3.42, HBA 8, HBD 2, PSA 99.65, QED 0.5
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccsc3)c2)c2ncn(CCCO)c2n1
InChIKey: ROQSYDCGYWIBSQ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 390.47, ALogP 3.42, HBA 8, HBD 2, PSA 99.65, QED 0.5
Compound (SMILES): O=C(CP(=O)([O-])[O-])N(O)CCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1.[K+].[K+]
InChIKey: WKXIWUBOOBFOCM-UHFFFAOYSA-L
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 434.21, ALogP 4.11, HBA 4, HBD 3, PSA 107.3, QED 0.33
Compound (SMILES): O=C(CP(=O)([O-])[O-])N(O)CCCc1cccc(Oc2ccccc2)c1.[K+].[K+]
InChIKey: QYYREVVYJUNTBK-UHFFFAOYSA-L
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 365.32, ALogP 2.81, HBA 4, HBD 3, PSA 107.3, QED 0.38
Compound (SMILES): O=C(CP(=O)(O)O)NCCCc1ccc(-c2ccccc2)cc1
InChIKey: RQYBXGWKARSING-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 333.32, ALogP 2.58, HBA 2, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): O=C(CS(=O)(=O)O)NCCCc1cccc(Oc2ccccc2)c1
InChIKey: HJBQXVFJHLDMPK-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 349.41, ALogP 2.42, HBA 4, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): CN(CCCc1cccc(Oc2ccccc2)c1)C(=O)CP(=O)([O-])[O-].[K+].[K+]
InChIKey: CUQCSOIYPIZZPS-UHFFFAOYSA-L
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 363.35, ALogP 3.05, HBA 3, HBD 2, PSA 87.07, QED 0.7
Compound (SMILES): CC(C)N(C)c1nc2ccc(NC(=O)c3ncc(-c4ccc(F)cc4)cn3)cc2[nH]1
InChIKey: BCYYZFMAUJWAMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.45, ALogP 4.26, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): CC(C)N(C)c1nc2ccc(NC(=O)c3cnc(-c4ccc(F)cc4)cn3)cc2[nH]1
InChIKey: BDXRLEAUQDLAMC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 404.45, ALogP 4.26, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): CC(C)N(C)c1ccc2nc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: WBEKTYLGWPSFMA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 416.45, ALogP 5.06, HBA 4, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): CC(C)N(C)c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cnc2n1
InChIKey: KFVTWYNIPOJKRH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 416.45, ALogP 5.06, HBA 4, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1ccccc1C
InChIKey: URZRMHVQKOMOBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 507.63, ALogP 6.17, HBA 4, HBD 0, PSA 54.78, QED 0.29
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1ccccc1F
InChIKey: YWFJMLZENKAFTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 511.6, ALogP 6, HBA 4, HBD 0, PSA 54.78, QED 0.29
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)CC(C)C
InChIKey: KQQYVYXVARSUGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 473.62, ALogP 5.6, HBA 4, HBD 0, PSA 54.78, QED 0.41
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)C1CCCC1
InChIKey: PFRUPSJJDUUELI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 485.63, ALogP 5.74, HBA 4, HBD 0, PSA 54.78, QED 0.41
Compound (SMILES): CC1=CC(=O)O/C1=C\C=C(/C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2[C@@H](O)C[C@@]1(C)O
InChIKey: UQABFAYKAMYBGT-AWYLHJDVSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.57, ALogP 4.04, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): CC1=CC(=O)O/C1=C\C=C(/C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@@H]2[C@@H](O)C[C@@]1(C)O
InChIKey: ZZIIUCYVTHXMHB-HXHNTWCGSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 432.56, ALogP 4.13, HBA 5, HBD 3, PSA 104.06, QED 0.56
Compound (SMILES): CC1=CC(=O)O/C1=C\C=C(/C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C=O)[C@@H]2[C@@H](O)C[C@@]1(C)O
InChIKey: UJWSJDPROGMLGL-AWYLHJDVSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.56, ALogP 4.24, HBA 5, HBD 2, PSA 83.83, QED 0.52
Compound (SMILES): CC1=CC(=O)O/C1=C\C=C(/C)CC[C@@H]1[C@@]2(C)CCC[C@@]3(C)C(=O)O[C@@H](C[C@@]1(C)O)[C@H]23
InChIKey: CXKPEHTZBXOOPO-FLUHJTKMSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.54, ALogP 4.61, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(NCc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: GDVXPWFZZWZMHU-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.44, ALogP 2.9, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(NCCc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: FGUXIMRAQZCDSO-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 422.46, ALogP 2.95, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): COc1ccc(CCNc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1OC.[Na+]
InChIKey: CUGJMKGESCQHIU-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.51, ALogP 2.96, HBA 8, HBD 3, PSA 145.02, QED 0.27
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BLOBABILSRPNHR-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.47, ALogP 4.19, HBA 6, HBD 3, PSA 126.56, QED 0.28
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: FTRPHDADAQFTRY-YTFSRNRJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 487.56, ALogP 1.04, HBA 4, HBD 4, PSA 123.4, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QSSNQOOVGHTMHO-OKDNLZPVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WEBVKDVBAOYUMD-GASGPIRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: FCKYLHYBJRMIPQ-MLMSKLGMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WWBWUYRIIPFJJT-MLMSKLGMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WEBVKDVBAOYUMD-RTNMLALUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: FCKYLHYBJRMIPQ-RTNMLALUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): CC(=O)n1cc(C[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc21
InChIKey: FZKWAAOYDMGZPT-OEJLITGSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.1, HBA 7, HBD 4, PSA 169.62, QED 0.19
Compound (SMILES): CCCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1
InChIKey: DATRTCJGCFQUHH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 553.47, ALogP 6.55, HBA 8, HBD 2, PSA 94.69, QED 0.26
Compound (SMILES): CC(C)N1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1
InChIKey: GBYSPHCOZHPPFX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 553.47, ALogP 6.54, HBA 8, HBD 2, PSA 94.69, QED 0.27
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(C4CCN(C5CCC5)CC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: YGHNIYXOYMJYDH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 565.48, ALogP 6.69, HBA 8, HBD 2, PSA 94.69, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCNCC3)cc2)c2ccccc2n1
InChIKey: OVRNSWPIJUFVHN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 455.54, ALogP 2.52, HBA 7, HBD 3, PSA 117.62, QED 0.39
Compound (SMILES): COc1ccccc1-c1cnc(NC(=O)N2CCC3(CC2)OC(=O)c2ccccc23)nc1
InChIKey: KJXQYYMFUNERHO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 430.46, ALogP 3.85, HBA 6, HBD 1, PSA 93.65, QED 0.63
Compound (SMILES): COc1cccc(-c2cnc(NC(=O)N3CCC4(CC3)OC(=O)c3ccccc34)nc2)c1
InChIKey: AHOCDNAVZUWHDJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 430.46, ALogP 3.85, HBA 6, HBD 1, PSA 93.65, QED 0.63
Compound (SMILES): COc1ccc(-c2cnc(NC(=O)N3CCC4(CC3)OC(=O)c3ccccc34)nc2)cc1
InChIKey: CXCKAZAAWPEIAW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.46, ALogP 3.85, HBA 6, HBD 1, PSA 93.65, QED 0.63
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccccc4F)cn3)CC2)c2ccccc21
InChIKey: YCDMNSMEWLXCNC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 418.43, ALogP 3.98, HBA 5, HBD 1, PSA 84.42, QED 0.64
Compound (SMILES): C[C@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C#N)cn1
InChIKey: ISXNBYFYHJAITP-IBGZPJMESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C#N)cn1
InChIKey: ISXNBYFYHJAITP-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)cn2)CCN1c1nnc(Cc2ccccc2)c2ccccc12
InChIKey: AOYORYCIQQUHIQ-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): C[C@H]1CN(c2ccc(C#N)cn2)CCN1c1nnc(Cc2ccccc2)c2ccccc12
InChIKey: AOYORYCIQQUHIQ-IBGZPJMESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cccnc3)c2)c2ncn(CCCO)c2n1
InChIKey: CTXFBWQMUWDDIK-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 385.43, ALogP 2.75, HBA 8, HBD 2, PSA 112.54, QED 0.5
Compound (SMILES): CC(C)Oc1c(Br)cccc1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1
InChIKey: YCSYUPWXKQVTEC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 521.42, ALogP 4.91, HBA 8, HBD 2, PSA 108.88, QED 0.32
Compound (SMILES): CC(C)(C(=O)NCCCc1cccc(Oc2ccccc2)c1)P(=O)([O-])[O-].[K+].[K+]
InChIKey: RJZOFKGKBUPEQY-UHFFFAOYSA-L
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 377.38, ALogP 3.48, HBA 3, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): O=C(CP(=O)([O-])[O-])NCCc1cccc(Oc2ccccc2)c1.[K+].[K+]
InChIKey: QYQSYQLOHPAUBO-UHFFFAOYSA-L
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 335.3, ALogP 2.32, HBA 3, HBD 3, PSA 95.86, QED 0.67
Compound (SMILES): O=C(NO)C(CCCc1cccc(Oc2ccccc2)c1)P(=O)([O-])[O-].[K+].[K+]
InChIKey: HBTBPRVGWKPRSW-UHFFFAOYSA-L
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 365.32, ALogP 2.85, HBA 4, HBD 4, PSA 116.09, QED 0.32
Compound (SMILES): O=C(CP(=O)([O-])[O-])NCCCCc1cccc(Oc2ccccc2)c1.[K+].[K+]
InChIKey: HWQUAYIYQYCQCP-UHFFFAOYSA-L
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 363.35, ALogP 3.1, HBA 3, HBD 3, PSA 95.86, QED 0.47