lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(C(=O)O)c(O)c3ccccc23)cc1
InChIKey: ZOTRJUGQJUBTPH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 71900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 373.39, ALogP 3.05, HBA 5, HBD 3, PSA 112.93, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(NS(=O)(=O)c2cc(C(=O)O)c(O)c3ccccc23)cc1
InChIKey: GAFKJJDSRCPPQF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expressed in Escherichia coli assessed as inhibition of interaction with Bak BH3 peptide (GQVGRQLAIIGDDINR) after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 401.44, ALogP 3.83, HBA 5, HBD 3, PSA 112.93, QED 0.58
Compound (SMILES): N#Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)c(O)c3ccccc23)cc1
InChIKey: RXWCSWHBZMRFEV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expressed in Escherichia coli assessed as inhibition of interaction with Bak BH3 peptide (GQVGRQLAIIGDDINR) after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.37, ALogP 2.92, HBA 5, HBD 3, PSA 127.49, QED 0.65
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2c1O
InChIKey: YHDHWPVJOCLGIE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 388.36, ALogP 2.95, HBA 6, HBD 3, PSA 146.84, QED 0.45
Compound (SMILES): N#Cc1cccc(NS(=O)(=O)c2cc(C(=O)O)c(O)c3ccccc23)c1
InChIKey: MLBVEFMWEGOVSX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expressed in Escherichia coli assessed as inhibition of interaction with Bak BH3 peptide (GQVGRQLAIIGDDINR) after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 368.37, ALogP 2.92, HBA 5, HBD 3, PSA 127.49, QED 0.65
Compound (SMILES): CC(C)CN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1cc(C(=O)O)c(O)c2ccccc12
InChIKey: SFFXOUFDPVQSKE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 457.55, ALogP 4.88, HBA 5, HBD 2, PSA 104.14, QED 0.5
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
InChIKey: KQZIXPIGEBHCOH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expressed in Escherichia coli assessed as inhibition of interaction with Bak BH3 peptide (GQVGRQLAIIGDDINR) after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 435.46, ALogP 4.84, HBA 5, HBD 3, PSA 112.93, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc1
InChIKey: VMBIXOHMKNNCGS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 449.48, ALogP 5.15, HBA 5, HBD 3, PSA 112.93, QED 0.38
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccc(Oc3cccc4ccccc34)cc2)c2ccccc2c1O
InChIKey: HUVMSVVLGFEMKU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 485.52, ALogP 5.99, HBA 5, HBD 3, PSA 112.93, QED 0.27
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccc(Oc3cccc(Br)c3)cc2)c2ccccc2c1O
InChIKey: NRCLFNVQEKEPBV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 514.35, ALogP 5.6, HBA 5, HBD 3, PSA 112.93, QED 0.31
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)c1
InChIKey: MYGYTIHNCCKXSE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 463.51, ALogP 5.45, HBA 5, HBD 3, PSA 112.93, QED 0.35
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3Cl)cc2)c2ccccc2c1O
InChIKey: MHLNOPQXHVWPEC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expressed in Escherichia coli assessed as inhibition of interaction with Bak BH3 peptide (GQVGRQLAIIGDDINR) after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.35, ALogP 6.14, HBA 5, HBD 3, PSA 112.93, QED 0.29
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c2ccccc2c1O
InChIKey: QPDPLLDGNLPFGI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expressed in Escherichia coli assessed as inhibition of interaction with Bak BH3 peptide (GQVGRQLAIIGDDINR) after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 469.9, ALogP 5.49, HBA 5, HBD 3, PSA 112.93, QED 0.34
Compound (SMILES): Cc1cc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl
InChIKey: HDSHENVXQFNGHL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expressed in Escherichia coli assessed as inhibition of interaction with Bak BH3 peptide (GQVGRQLAIIGDDINR) after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 497.96, ALogP 6.11, HBA 5, HBD 3, PSA 112.93, QED 0.3
Compound (SMILES): Cc1cc(Oc2ccc(N(CC(C)C)S(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl
InChIKey: MVJAELKNEUGDEQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 554.06, ALogP 7.16, HBA 5, HBD 2, PSA 104.14, QED 0.24
Compound (SMILES): Cc1cc(Oc2ccc(N(C3CCCC3)S(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl
InChIKey: IRSQYCCYZFYUNG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expressed in Escherichia coli assessed as inhibition of interaction with Bak BH3 peptide (GQVGRQLAIIGDDINR) after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 566.07, ALogP 7.44, HBA 5, HBD 2, PSA 104.14, QED 0.24
Compound (SMILES): Cc1cc(Oc2ccc(N(Cc3ccccc3)S(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl
InChIKey: QWMLIWOCYWXRDD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expressed in Escherichia coli assessed as inhibition of interaction with Bak BH3 peptide (GQVGRQLAIIGDDINR) after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 588.08, ALogP 7.7, HBA 5, HBD 2, PSA 104.14, QED 0.19
Compound (SMILES): CC(C)CN(c1ccc(Br)cc1)S(=O)(=O)c1cc(C(=O)O)c(O)c2ccccc12
InChIKey: MXXUPNJVBGWYEK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expressed in Escherichia coli assessed as inhibition of interaction with Bak BH3 peptide (GQVGRQLAIIGDDINR) after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 478.36, ALogP 4.86, HBA 4, HBD 2, PSA 94.91, QED 0.53
Compound (SMILES): COc1c(C(=O)O)cc(S(=O)(=O)N(CC(C)C)c2ccc(Br)cc2)c2ccccc12
InChIKey: CAGFDBIHYMUGFI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expressed in Escherichia coli assessed as inhibition of interaction with Bak BH3 peptide (GQVGRQLAIIGDDINR) after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 492.39, ALogP 5.16, HBA 4, HBD 1, PSA 83.91, QED 0.49
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)ncn2)cc1
InChIKey: CMMAKNHHPISQKR-YBXDKENTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 487.6, ALogP 4.49, HBA 6, HBD 3, PSA 119.23, QED 0.43
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)[nH]c(=O)c2)cc1
InChIKey: CIVYTTIZWWSXAR-XTJBDQBJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 502.62, ALogP 4.39, HBA 5, HBD 4, PSA 126.31, QED 0.36
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIKey: ZBUQQUJRHVSUJI-CWBDRXANSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 580.05, ALogP 5.67, HBA 8, HBD 2, PSA 123.92, QED 0.22
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)ccn2)cc1
InChIKey: RFTRAEJGISLEDV-CWBDRXANSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 580.05, ALogP 5.67, HBA 8, HBD 2, PSA 123.92, QED 0.22
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)ncn2)cc1
InChIKey: UPCWTHVOGWKAST-SPNSGGJLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 581.04, ALogP 5.06, HBA 9, HBD 2, PSA 136.81, QED 0.23
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c(=O)c2)cc1
InChIKey: YNNDJMAFZOKCGL-BULTVDLSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 596.05, ALogP 4.96, HBA 8, HBD 3, PSA 143.89, QED 0.2
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc4c(N)noc4c3)ccn2)CC1
InChIKey: ZKJDQAIHHSXKCI-UMEGOILYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 3.197 nM (pChEMBL 8.489999771118164)
Descriptors: MW 469.59, ALogP 4.64, HBA 6, HBD 3, PSA 120.06, QED 0.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1
InChIKey: WCJDWNUHDMSTQS-QEHHYHKYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liquid scintillation counting method
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 1108.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1c1ccccc1
InChIKey: JHGJAAPNOIHGDJ-XGUPMAOUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liquid scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1053.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CC[C@@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIKey: LYMSQSXUWSVHEJ-AQSQZJRWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liquid scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1067.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)CC(N)=O
InChIKey: DSMPYVZTHHPQKD-HXVUFMGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 653.83, ALogP -0.16, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)CC(=O)N1CC[C@@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIKey: VTWPYQOXXLXWJD-OXSQTJFYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liquid scintillation counting method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1081.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CCN([C@@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C[C@@H]3c3ccccc3)CC2)C1=O
InChIKey: IYYPPYLIGSSILC-RQCIJDPDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liquid scintillation counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1063.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)[C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)C1=O
InChIKey: YCXVWJZSWBPGRO-UFRKFLGHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liquid scintillation counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1008.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)C1=O
InChIKey: MCUGZTRVJVPHRW-CRDWDMSXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liquid scintillation counting method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1022.11
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)COc4ccccc4)CC3)nc1-2
InChIKey: BDZJIXFHXRVQQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation spectrophotometer
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 476.58, ALogP 3.41, HBA 7, HBD 0, PSA 69.06, QED 0.52
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)C4CCCO4)CC3)nc1-2
InChIKey: UBONXKDRGHQECY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation spectrophotometer
Measurement: Ki = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 440.54, ALogP 2.51, HBA 7, HBD 0, PSA 69.06, QED 0.71
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)C4CCCCC4)CC3)nc1-2
InChIKey: XZWHYCOUQRVXMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation spectrophotometer
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 452.6, ALogP 3.91, HBA 6, HBD 0, PSA 59.83, QED 0.69
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)C(C)(C)C)CC3)nc1-2
InChIKey: PUTMHKMKVABQQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation spectrophotometer
Measurement: Ki = 6392 nM (pChEMBL 5.190000057220459)
Descriptors: MW 426.56, ALogP 3.38, HBA 6, HBD 0, PSA 59.83, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MXAFDFDAIFZFET-CZDOQZASSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in HEK293 cells after 5 mins by xCELLigence assay
Measurement: EC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 600.68, ALogP 2.47, HBA 11, HBD 7, PSA 203.44, QED 0.05
Compound (SMILES): COc1ccc(NCN2C(=O)c3ccc(NC(=O)c4ccccc4)cc3C2=O)cc1
InChIKey: WRJQTZIYQUMRDV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of N-terminal His6 tagged full-length human recombinant active RSK2 using S6 peptide after 20 mins by fluorescence assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 401.42, ALogP 3.61, HBA 5, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): CCOc1ccc(NCN2C(=O)c3cccc(NC(=O)c4ccccc4)c3C2=O)cc1
InChIKey: YGBAJMXMFYOQJJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of N-terminal His6 tagged full-length human recombinant active RSK2 using S6 peptide after 20 mins by fluorescence assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 415.45, ALogP 4, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): CCOc1ccc(NCN2C(=O)c3ccc(NC(=O)c4ccccc4)cc3C2=O)cc1
InChIKey: KFHOZVHBJDQUNU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of N-terminal His6 tagged full-length human recombinant active RSK2 using S6 peptide after 20 mins by fluorescence assay
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 415.45, ALogP 4, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(CNc1ccc(N3CCOCC3)cc1)C2=O)c1ccccc1
InChIKey: HVKWKLMYGNUYBH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of N-terminal His6 tagged full-length human recombinant active RSK2 using S6 peptide after 20 mins by fluorescence assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 456.5, ALogP 3.44, HBA 6, HBD 2, PSA 90.98, QED 0.55
Compound (SMILES): Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N(C)C)c23)cc1
InChIKey: AUYKISDJWBXXAE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of His6-tagged RSK2 c-terminal domain (415 to 740 residues) (unknown origin) expressed in Escherichia coli using CTD-tide as substrate after 20 mins by standard disk phosphocellulose assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.43, ALogP 3.01, HBA 6, HBD 1, PSA 71.25, QED 0.65
Compound (SMILES): OC1(c2nccs2)CCN(Cc2ccccc2)CC1
InChIKey: CSLHZUDHORPRKN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation spectrometry
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 274.39, ALogP 2.63, HBA 4, HBD 1, PSA 36.36, QED 0.93
Compound (SMILES): Cc1ccc(-c2cnc(C3(O)CCN(Cc4ccccc4)CC3)s2)cc1
InChIKey: AUPLREMIGCVQPZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation spectrometry
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.51, ALogP 4.6, HBA 4, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): Cc1ccc(-c2csc(C3(O)CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: BFCNHXMTZFBQAJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation spectrometry
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 364.51, ALogP 4.6, HBA 4, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): CNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C
InChIKey: GXMFPDCIAWSZFR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full length recombinant human ABL1 expressed in Baculovirus expression system
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 549.56, ALogP 5.98, HBA 7, HBD 5, PSA 134.06, QED 0.18
Compound (SMILES): CC(C)(C)COc1ccnc(N)n1
InChIKey: PTQHPLMDWAMNLZ-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 181.24, ALogP 1.48, HBA 4, HBD 1, PSA 61.03, QED 0.75
Compound (SMILES): Cc1cnc(N)nc1OCC(C)(C)C
InChIKey: RIIXFTDSRRAVDS-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 195.27, ALogP 1.79, HBA 4, HBD 1, PSA 61.03, QED 0.78
Compound (SMILES): Cc1cnc(N)nc1OCC(C)(C)CO
InChIKey: KSDLEEOLOILXMG-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 211.26, ALogP 0.76, HBA 5, HBD 2, PSA 81.26, QED 0.77
Compound (SMILES): Cc1cc(OCC(C)(C)C)nc(N)n1
InChIKey: AVGXYAIHGSCZKM-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 195.27, ALogP 1.79, HBA 4, HBD 1, PSA 61.03, QED 0.78
Compound (SMILES): Cc1cc(OCC(C)(C)CO)nc(N)n1
InChIKey: RNWYBHUEWRCDOX-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 211.26, ALogP 0.76, HBA 5, HBD 2, PSA 81.26, QED 0.77
Compound (SMILES): CC(C)(CO)COc1nc(N)ncc1Cl
InChIKey: NMPVDOMPZXTUMC-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 231.68, ALogP 1.11, HBA 5, HBD 2, PSA 81.26, QED 0.81
Compound (SMILES): COc1cnc(N)nc1OCC(C)(C)CO
InChIKey: WWEUKGWJCJDQOC-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 227.26, ALogP 0.46, HBA 6, HBD 2, PSA 90.49, QED 0.76
Compound (SMILES): CC(C)(CO)COc1nc(N)nc2c1CCC2
InChIKey: XMHWEFSRKGEIKU-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 237.3, ALogP 0.94, HBA 5, HBD 2, PSA 81.26, QED 0.81
Compound (SMILES): Nc1nccc(NCCCO)n1
InChIKey: XMHROPCHRVZNHW-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 168.2, ALogP -0.15, HBA 5, HBD 3, PSA 84.06, QED 0.54
Compound (SMILES): CC(C)(CO)CNc1ccnc(N)n1
InChIKey: ZZTHFOPETQWCOW-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 196.25, ALogP 0.49, HBA 5, HBD 3, PSA 84.06, QED 0.65
Compound (SMILES): COCC(C)(C)CNc1ccnc(N)n1
InChIKey: RHMMTAQFZXVDKY-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 210.28, ALogP 1.14, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): CC(C)(C)CNc1ccnc(N)n1
InChIKey: UCCZKFHLOCFPRE-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 180.25, ALogP 1.52, HBA 4, HBD 2, PSA 63.83, QED 0.72
Compound (SMILES): Cc1cnc(N)nc1NCC(C)(C)CO
InChIKey: COFDBDASTPVGGW-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 210.28, ALogP 0.8, HBA 5, HBD 3, PSA 84.06, QED 0.68
Compound (SMILES): Cc1cnc(N)nc1NCC(C)(C)C
InChIKey: AZTUNUDWMRRGIW-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 194.28, ALogP 1.83, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): Cc1cnc(N)nc1N(C)CC(C)(C)CO
InChIKey: ICVSZEUGGJAUNU-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 224.31, ALogP 0.82, HBA 5, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): Cc1cnc(N)nc1N(C)CC(C)(C)C
InChIKey: FCZKPXCZVCRHMC-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 208.31, ALogP 1.85, HBA 4, HBD 1, PSA 55.04, QED 0.81
Compound (SMILES): Cc1cnc(N)nc1CCC(C)(C)C
InChIKey: MMKVIBJSSUYRDP-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 193.29, ALogP 2.35, HBA 3, HBD 1, PSA 51.8, QED 0.78
Compound (SMILES): CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1
InChIKey: URWCXPXBBITYLR-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant C-terminal 6xHis-tagged MTH1 (3 to 156 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate measured after 30 mins by malachite green dye based inorganic phosphatase coupled absorbance assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 269.14, ALogP 3.07, HBA 4, HBD 2, PSA 63.83, QED 0.88
Compound (SMILES): Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
InChIKey: PNMYJIOQIAEYQL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant human MTH1 assessed as hydrolysis of dGTP to dGMP and pyrophosphate after 15 mins by malachite green-based microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.17, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.91
Compound (SMILES): Nc1nccc(OCC2(CO)CC2)n1
InChIKey: FFJBICRSHOOPBC-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 in human U2OS cells assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate after 1 hr by PPiLight assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 195.22, ALogP 0.21, HBA 5, HBD 2, PSA 81.26, QED 0.72
Compound (SMILES): O=C(O)CSc1nnc(NC(=S)Nc2cccc(C(F)(F)F)c2)s1
InChIKey: LUNMJIBTIDLVBX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase preincubated for 10 mins followed by addition of L-DOPA measured for 5 mins by spectrophotometry
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 394.43, ALogP 3.54, HBA 6, HBD 3, PSA 87.14, QED 0.52
Compound (SMILES): O=C(O)CSc1nnc(NC(=S)Nc2ccc(F)cc2F)s1
InChIKey: NAMHILCVUBIGQZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase preincubated for 10 mins followed by addition of L-DOPA measured for 5 mins by spectrophotometry
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.41, ALogP 2.8, HBA 6, HBD 3, PSA 87.14, QED 0.55
Compound (SMILES): O=C(O)CSc1nnc(NC(=S)Nc2ccc(F)c(F)c2)s1
InChIKey: NHPBGYJBMORPGF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase preincubated for 10 mins followed by addition of L-DOPA measured for 5 mins by spectrophotometry
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 362.41, ALogP 2.8, HBA 6, HBD 3, PSA 87.14, QED 0.55
Compound (SMILES): O=C(O)CSc1nnc(NC(=S)Nc2ccc(F)c(Cl)c2)s1
InChIKey: QBNNCUJAIKVBFD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase preincubated for 10 mins followed by addition of L-DOPA measured for 5 mins by spectrophotometry
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 378.86, ALogP 3.32, HBA 6, HBD 3, PSA 87.14, QED 0.54
Compound (SMILES): NCCCc1cc(Cl)cc2c1OC(CCc1cccc3ccccc13)CC2=O
InChIKey: CDZZBXHFECBHBX-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]tyr11-SRIF from human sst4 receptor after 60 mins by liquid scintillation counting method
Measurement: Ki = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.91, ALogP 5.35, HBA 3, HBD 1, PSA 52.32, QED 0.61
Compound (SMILES): Cl.Cl.NCCCc1cc(Cl)cc2c(=O)cc(CCc3cccc4ccccc34)oc12
InChIKey: OXAYATABWMSJDD-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]tyr11-SRIF from human sst4 receptor after 60 mins by liquid scintillation counting method
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 391.9, ALogP 5.28, HBA 3, HBD 1, PSA 56.23, QED 0.49
Compound (SMILES): NCCCCCOc1ccccc1OCCc1c[nH]c2ccccc12
InChIKey: QKEAOPINPYGSNX-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human sst4 receptor
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.45, ALogP 4.3, HBA 3, HBD 2, PSA 60.27, QED 0.54
Compound (SMILES): CC(C)CC[C@]1(Cc2ccccc2)NC=C([C@@]2(Cc3ccccc3)NC=C([C@]3(CCCN)NC=C([C@@]4(CC(C)C)NC=C(Cc5ccccc5)C4=O)C3=O)C2=O)C1=O
InChIKey: OJAXFIGABSTFEW-XDFNOTDQSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-SRIF14 from human sst4 receptor
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 780.03, ALogP 6.12, HBA 9, HBD 5, PSA 142.42, QED 0.11
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccc(Cl)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: HWYAJWGCCGYCLK-IOSPBWAASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 597.28, ALogP 8.52, HBA 4, HBD 2, PSA 66.76, QED 0.27
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccc(Br)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WUNQOHRFNWYXSP-IOSPBWAASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 641.73, ALogP 8.63, HBA 4, HBD 2, PSA 66.76, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3cccc(Cl)c3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LVXSPKCXNLUEII-IOSPBWAASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 597.28, ALogP 8.52, HBA 4, HBD 2, PSA 66.76, QED 0.27
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccc(Cl)cc3Cl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UHACKXYFRVCZBN-PJVGDJALSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 631.73, ALogP 9.17, HBA 4, HBD 2, PSA 66.76, QED 0.26
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(=O)O)c(CCc2ccccc2)c1CC=C(C)C
InChIKey: KTBAIBUBSGVINZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Competitive binding affinity to PPARalpha (unknown origin) by TR-FRET assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 408.54, ALogP 5.9, HBA 3, HBD 2, PSA 66.76, QED 0.51