lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC(=O)N(Cc1ccc(N(CC)CC)cc1)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2
InChIKey: HJBSEVASYPFCIL-BNWMHBKRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 638.26 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.7, ALogP 7.19, HBA 2, HBD 0, PSA 23.55, QED 0.32
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1
InChIKey: QTIHYHWTRJKJLY-AONLMZAKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 465.08, ALogP 6.73, HBA 2, HBD 0, PSA 23.55, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)Cc2ccccc2)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1
InChIKey: DVDYCLRLKJHNDC-BNWMHBKRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 59.98 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.64, ALogP 6.07, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: BAHASMDTWYTHCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 2747.89 nM (pChEMBL 5.559999942779541)
Descriptors: MW 430.66, ALogP 6, HBA 3, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1cccc(C)c1
InChIKey: RNOHAFDMYUTMEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 2301.44 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.66, ALogP 6, HBA 3, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: GSDSQJWOOMJBEH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 13001.7 nM (pChEMBL 4.889999866485596)
Descriptors: MW 458.71, ALogP 6.82, HBA 3, HBD 0, PSA 40.62, QED 0.29
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(C)nc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: SNXJTXIPXOLHMW-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 851.5, ALogP 8.97, HBA 11, HBD 2, PSA 128.88, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cnoc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YAIOGJGISKOSKE-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 838.46, ALogP 9.22, HBA 11, HBD 2, PSA 137.09, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NS(C)(=O)=O)ncn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: CZCQGWJSZNOCKN-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 958.59, ALogP 7.44, HBA 14, HBD 3, PSA 192.12, QED 0.04
Compound (SMILES): Cc1c(C(N)=O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: RTUJNLWCVPVGPV-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 907.56, ALogP 8.98, HBA 11, HBD 3, PSA 159.08, QED 0.05
Compound (SMILES): Cc1c(C(=O)N[C@H]2C[C@@](C)(O)C2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: MIOKLFHSILIHBT-IGNRCVAYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 991.68, ALogP 9.52, HBA 12, HBD 4, PSA 165.32, QED 0.04
Compound (SMILES): COc1cccc(Nc2cccc(Cn3ccnc3)c2)c1
InChIKey: ARFMLKFZNOTZNS-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi recombinant full length CYP51 by spectrophotometric analysis
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 279.34, ALogP 3.68, HBA 4, HBD 1, PSA 39.08, QED 0.77
Compound (SMILES): Cc1cc(Oc2cccc(Cn3ccnc3)c2)cc(C)c1Cl
InChIKey: KRDUMXYLMIWMMP-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi recombinant full length CYP51 by spectrophotometric analysis
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 312.8, ALogP 4.99, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): Cc1ccccc1Oc1cccc(Cn2ccnc2)c1
InChIKey: NABBLEIBAMRJJB-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi recombinant full length CYP51 by spectrophotometric analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 264.33, ALogP 4.03, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCc4cn(CC5COc6ccccc6O5)nn4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: AWCSWPAAFIXQFA-GWCQTFJGSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells assessed as inhibition of cell growth after 6 days by crystal violet staining method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.71, ALogP 5.68, HBA 7, HBD 2, PSA 89.63, QED 0.37
Compound (SMILES): CCOC(=O)C(Cc1ccc(C#CCCCC[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)cc1)C(=O)OCC
InChIKey: BMIUOILMANDNSR-LMQSXIAWSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Displacement of [3H]E2 from human recombinant ERbeta receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 150.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 600.8, ALogP 6.73, HBA 6, HBD 2, PSA 93.06, QED 0.14
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCc4cn(-c5cc6ccc(O)cc6oc5=O)nn4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: YPLWXUBAJNIFDO-UGVMDCGZSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells assessed as inhibition of cell growth after 6 days by crystal violet staining method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 555.68, ALogP 5.64, HBA 8, HBD 3, PSA 121.61, QED 0.21
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc(CN5CCCCC5)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: DVBSYBFWHRYTSH-FWUQEANESA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Displacement of [3H]E2 from human recombinant ERbeta receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 565.9 nM (pChEMBL 6.25)
Descriptors: MW 525.78, ALogP 7.43, HBA 3, HBD 2, PSA 43.7, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc(-n5cccc5)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: XCPJWYKWACPRGL-GDOMDJCBSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Displacement of [3H]E2 from human recombinant ERbeta receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 493.69, ALogP 7.24, HBA 3, HBD 2, PSA 45.39, QED 0.29
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc5ccccc5c4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: OWWNFHKDBPGHSM-XSPJCTAZSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Displacement of [3H]E2 from human recombinant ERbeta receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 120.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 478.68, ALogP 7.6, HBA 2, HBD 2, PSA 40.46, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc(-c5ccno5)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: BTKBDYIATAATDW-SSRAHALTSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells assessed as inhibition of cell growth after 6 days by crystal violet staining method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.66, ALogP 7.1, HBA 4, HBD 2, PSA 66.49, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(C#CCCCC[C@@H]3Cc4cc(O)ccc4[C@H]4CC[C@]5(C)[C@@H](O)CC[C@H]5[C@H]34)cc2)CC1
InChIKey: ASVAJAKZUJMJRU-IKFDYBCKSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells assessed as inhibition of cell growth after 6 days by crystal violet staining method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 612.86, ALogP 7.5, HBA 5, HBD 2, PSA 73.24, QED 0.27
Compound (SMILES): CCOC(=O)CC(=O)c1ccc(C#CCCCC[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)cc1
InChIKey: DWTNKXOQSZYRNO-JREWWFGGSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Displacement of [3H]E2 from human recombinant ERbeta receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 542.72, ALogP 6.58, HBA 5, HBD 2, PSA 83.83, QED 0.13
Compound (SMILES): CCN(CCO)CC[C@](N)(CCCCB(O)O)C(=O)O
InChIKey: FPYITPAXHJSSOY-GFCCVEGCSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 290.17
Compound (SMILES): CCN(CC)CC[C@](N)(CCCCB(O)O)C(=O)O
InChIKey: PTSLRKWVFCQFLK-GFCCVEGCSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 274.17
Compound (SMILES): CCCN(C)CC[C@](N)(CCCCB(O)O)C(=O)O
InChIKey: PZLAQLABOPNYDA-GFCCVEGCSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 274.17
Compound (SMILES): CC(C)NCC[C@](N)(CCCCB(O)O)C(=O)O
InChIKey: ZCWYHSMQWZZJCW-LLVKDONJSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 260.14
Compound (SMILES): N[C@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-RXMQYKEDSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase 1 transfected in CHO cells assessed as inhibition of urea formation after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 174.99
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O
InChIKey: CHPILBYRQPOXMV-CYBMUJFWSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase 1 transfected in CHO cells assessed as inhibition of urea formation after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.18
Compound (SMILES): CN[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O
InChIKey: RGYLESKLFDZGCD-CQSZACIVSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 300.21
Compound (SMILES): N[C@@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O
InChIKey: CHPILBYRQPOXMV-ZDUSSCGKSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase 1 transfected in CHO cells assessed as inhibition of urea formation after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 286.18
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CCSCC1)C(=O)O
InChIKey: RYZGCZUZBRSTTJ-GFCCVEGCSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 304.22
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O
InChIKey: UHWQKUOVUQHTSA-CYBMUJFWSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 302.18
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CCc2ccccc2C1)C(=O)O
InChIKey: AUVYTVBYISLNQW-QGZVFWFLSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.23
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CCCC1)C(=O)O
InChIKey: YRMBZGSOBXTTAQ-GFCCVEGCSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 272.15
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CC[C@@H](CO)C1)C(=O)O
InChIKey: OWNOGAZKWRDTSE-DGCLKSJQSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 302.18
Compound (SMILES): COC[C@@H]1CCCN1CC[C@](N)(CCCCB(O)O)C(=O)O
InChIKey: XJYPAZFFTBQGGV-GXTWGEPZSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 316.21
Compound (SMILES): COC[C@H]1CCCN1CC[C@](N)(CCCCB(O)O)C(=O)O
InChIKey: XJYPAZFFTBQGGV-TZMCWYRMSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 316.21
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1Cc2ccccc2C1)C(=O)O
InChIKey: LHZVBKDEYOIYGK-MRXNPFEDSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.2
Compound (SMILES): Cn1ncnc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: AIEUIOPAHAOIMP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2999.85 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.92, ALogP 4.32, HBA 8, HBD 1, PSA 99, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccccc2C(F)(F)F)ccc1Oc1ccccc1-c1ccccc1
InChIKey: HNKRHKUDMHYFGC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2999.85 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494.49, ALogP 6.84, HBA 4, HBD 1, PSA 79.19, QED 0.32
Compound (SMILES): CC(C)Oc1cc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)n(C)n1
InChIKey: DWGILYGJBNKEBR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2999.85 nM (pChEMBL 5.519999980926514)
Descriptors: MW 513.58, ALogP 4.93, HBA 9, HBD 1, PSA 119.13, QED 0.35
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)nc1
InChIKey: KSESILZTPSTUMY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2999.85 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.51, ALogP 5.52, HBA 5, HBD 1, PSA 92.08, QED 0.43
Compound (SMILES): CCc1nnc(C)n1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1
InChIKey: NRPMUBKJRCJMFA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2999.85 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.51, ALogP 4.14, HBA 8, HBD 1, PSA 122.79, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(-n2ccnc2)cc1
InChIKey: ATQAZOFRJFAFNQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2999.85 nM (pChEMBL 5.519999980926514)
Descriptors: MW 435.44, ALogP 3.87, HBA 7, HBD 1, PSA 109.9, QED 0.49
Compound (SMILES): Cc1nc(-c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)no1
InChIKey: SYZSCHMMRLLNQQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2999.85 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.44, ALogP 4.04, HBA 8, HBD 1, PSA 131, QED 0.46
Compound (SMILES): Cc1nnc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)cc2)o1
InChIKey: YWCPQIVCGAAHFG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2999.85 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.44, ALogP 4.04, HBA 8, HBD 1, PSA 131, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(-c3ccccc3)cc2)c(F)c1
InChIKey: PGMGGVFMXBIFQY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2170.2 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.49, ALogP 5.54, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cc2ccc(Cl)cc2)nn1CCO
InChIKey: PYDDHJGTSKZMGG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2180.22 nM (pChEMBL 5.659999847412109)
Descriptors: MW 516.99, ALogP 3.44, HBA 10, HBD 2, PSA 143.02, QED 0.34
Compound (SMILES): Cn1nccc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(Cl)c1
InChIKey: RFGDLPXSWNMZGC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2189.78 nM (pChEMBL 5.659999847412109)
Descriptors: MW 471.95, ALogP 4.66, HBA 8, HBD 1, PSA 109.9, QED 0.44
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccn(Cc2ccc(Cl)cc2)n1
InChIKey: NOJCIYSSJQBXOR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2199.89 nM (pChEMBL 5.659999847412109)
Descriptors: MW 461.96, ALogP 4.34, HBA 8, HBD 1, PSA 99, QED 0.44
Compound (SMILES): Cc1coc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)n1
InChIKey: SRNSRIXUKHOOKB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2199.89 nM (pChEMBL 5.659999847412109)
Descriptors: MW 438.49, ALogP 4.57, HBA 8, HBD 1, PSA 118.11, QED 0.47
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)c(Cn2cncn2)c1
InChIKey: JHNJLRRVYPBXDY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2199.89 nM (pChEMBL 5.659999847412109)
Descriptors: MW 472.94, ALogP 3.9, HBA 9, HBD 1, PSA 122.79, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnn2CCO)cc1F
InChIKey: RVSYKZICTORNTD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2199.89 nM (pChEMBL 5.659999847412109)
Descriptors: MW 512.95, ALogP 4.52, HBA 8, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): O=C(O)Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: VOIUVZAGGSCSBR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2210.04 nM (pChEMBL 5.659999847412109)
Descriptors: MW 492.49, ALogP 3.96, HBA 8, HBD 2, PSA 123.41, QED 0.38
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: HIDKGXSQOGOMOA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2250.09 nM (pChEMBL 5.650000095367432)
Descriptors: MW 434.5, ALogP 4.67, HBA 7, HBD 1, PSA 104.97, QED 0.47
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)nn1-c1ccc(F)c(F)c1
InChIKey: DHEYVAJJLQXQJL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2279.82 nM (pChEMBL 5.639999866485596)
Descriptors: MW 528.44, ALogP 4.49, HBA 9, HBD 1, PSA 122.79, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1cncnc1
InChIKey: MLYRCRIJAXPEOA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2299.85 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.49, ALogP 4.06, HBA 8, HBD 1, PSA 117.86, QED 0.48
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)c(Cn2ccnc2)c1
InChIKey: FXOUYJGGHKAPEO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2299.85 nM (pChEMBL 5.639999866485596)
Descriptors: MW 471.95, ALogP 4.51, HBA 8, HBD 1, PSA 109.9, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)c(-c2ccn[nH]2)c1
InChIKey: FTXKKLQDPOEAQL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2299.85 nM (pChEMBL 5.639999866485596)
Descriptors: MW 457.92, ALogP 4.65, HBA 7, HBD 2, PSA 120.76, QED 0.43
Compound (SMILES): Cc1cccnc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: OJJRRRDMJLVNIU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2299.85 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.53, ALogP 4.98, HBA 7, HBD 1, PSA 104.97, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: XPWUZTFUDIECTH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2320.06 nM (pChEMBL 5.630000114440918)
Descriptors: MW 433.51, ALogP 5.27, HBA 6, HBD 1, PSA 92.08, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1Oc1ccncc1
InChIKey: PFUVSICPYXOXMQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2350.17 nM (pChEMBL 5.630000114440918)
Descriptors: MW 451.49, ALogP 4.19, HBA 9, HBD 1, PSA 127.09, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccccc2-c2ccccc2)c(F)c1
InChIKey: BHNHJMNBXLFKPZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2380.13 nM (pChEMBL 5.619999885559082)
Descriptors: MW 445.47, ALogP 5.08, HBA 6, HBD 1, PSA 81.18, QED 0.45
Compound (SMILES): COCCn1ccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)n1
InChIKey: ZSCCCKIINCZZLD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2399.94 nM (pChEMBL 5.619999885559082)
Descriptors: MW 544.42, ALogP 5.09, HBA 9, HBD 1, PSA 108.23, QED 0.31
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cnn(Cc2ccc(Cl)cc2)c1
InChIKey: CWGOLCJYHRSYOJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2399.94 nM (pChEMBL 5.619999885559082)
Descriptors: MW 489.97, ALogP 3.73, HBA 8, HBD 2, PSA 129.2, QED 0.39
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1
InChIKey: DKSXBWOVROCANY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2399.94 nM (pChEMBL 5.619999885559082)
Descriptors: MW 531.49, ALogP 5.59, HBA 7, HBD 1, PSA 109.9, QED 0.31
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2nc(Cc3ccc(Cl)cc3)cs2)cc1F
InChIKey: MCKGXSXHTKEEAQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2409.91 nM (pChEMBL 5.619999885559082)
Descriptors: MW 481.98, ALogP 5.58, HBA 7, HBD 1, PSA 81.18, QED 0.37
Compound (SMILES): CC(C)(C)n1nccc1-c1c(F)cccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: NZTYLAULRUFROH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2450.19 nM (pChEMBL 5.610000133514404)
Descriptors: MW 498.57, ALogP 4.76, HBA 9, HBD 1, PSA 122.79, QED 0.41
Compound (SMILES): CC(C)(C)n1nccc1-c1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: ATERREAAGLWLHQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2470.02 nM (pChEMBL 5.610000133514404)
Descriptors: MW 514.03, ALogP 5.88, HBA 8, HBD 1, PSA 109.9, QED 0.34
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nc(C)ns3)cc2C#N)cc1
InChIKey: PPFWFTBRWSIFHW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2499.77 nM (pChEMBL 5.599999904632568)
Descriptors: MW 534.55, ALogP 5.21, HBA 9, HBD 1, PSA 122.79, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-n2cccn2)c1
InChIKey: ROVAWLKYDWMKRE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2499.77 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.48, ALogP 3.79, HBA 8, HBD 1, PSA 109.9, QED 0.51
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ccon3)cc2C#N)cc1
InChIKey: JSVFQGNVBJUMGA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2499.77 nM (pChEMBL 5.599999904632568)
Descriptors: MW 503.46, ALogP 5.04, HBA 8, HBD 1, PSA 123.04, QED 0.37
Compound (SMILES): Cn1ccc(-c2ccc(F)cc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)n1
InChIKey: HPCIVWVYPAJTTQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2499.77 nM (pChEMBL 5.599999904632568)
Descriptors: MW 455.5, ALogP 4.15, HBA 8, HBD 1, PSA 109.9, QED 0.47
Compound (SMILES): O=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)cc1
InChIKey: KIPCITDTISFONH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2499.77 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.91, ALogP 4.78, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(F)c2)s1
InChIKey: XHFOTDSPZGWQJJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2499.77 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.95, ALogP 4.63, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(CC3CC3)cc2)c(Cl)c1
InChIKey: YQNPLXXALYRLPU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2529.88 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.93, ALogP 4.74, HBA 6, HBD 1, PSA 81.18, QED 0.6
Compound (SMILES): O=S(=O)(Nc1nncs1)c1ccc(Oc2ccccc2-c2ccccc2)c(F)c1
InChIKey: OYTALBRIUOJTDF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2539.8 nM (pChEMBL 5.590000152587891)
Descriptors: MW 427.48, ALogP 4.94, HBA 6, HBD 1, PSA 81.18, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc(Cl)cc2)c(Oc2ccc(S(=O)(=O)Nc3ncc(Cl)s3)cc2C#N)n1
InChIKey: JUUNTJUXZYSTQD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 506.4, ALogP 5.32, HBA 8, HBD 1, PSA 109.9, QED 0.38
Compound (SMILES): Cc1cc(OC(C)C)ccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: DEHISIUXRBBCKT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1710.02 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.61, ALogP 5.77, HBA 8, HBD 1, PSA 114.2, QED 0.32
Compound (SMILES): COc1ccc(-c2cccc(C)c2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1
InChIKey: MYYFHVYVAGIWHZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1729.82 nM (pChEMBL 5.760000228881836)
Descriptors: MW 478.56, ALogP 4.99, HBA 8, HBD 1, PSA 114.2, QED 0.4
Compound (SMILES): Cc1c(Cl)ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c1-c1nnco1
InChIKey: WONYEOWRRJWTCV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1790.19 nM (pChEMBL 5.75)
Descriptors: MW 466.9, ALogP 4.89, HBA 8, HBD 1, PSA 107.21, QED 0.43
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)cn3)cc2C#N)cc1
InChIKey: IMLFKGZCOJKXDW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1800.11 nM (pChEMBL 5.75)
Descriptors: MW 532.48, ALogP 4.98, HBA 8, HBD 1, PSA 122.79, QED 0.33
Compound (SMILES): Cn1nc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)cc1C(F)(F)F
InChIKey: DRMIELUACYWEAU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1800.11 nM (pChEMBL 5.75)
Descriptors: MW 505.5, ALogP 5.03, HBA 8, HBD 1, PSA 109.9, QED 0.39
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cscn2)cc1C#N
InChIKey: ZMDNTPRERYPMPZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1800.11 nM (pChEMBL 5.75)
Descriptors: MW 539.95, ALogP 5.68, HBA 8, HBD 1, PSA 109.9, QED 0.34
Compound (SMILES): Cn1nccc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1Cl
InChIKey: INAWBRQNPPCVGX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1800.11 nM (pChEMBL 5.75)
Descriptors: MW 471.95, ALogP 4.66, HBA 8, HBD 1, PSA 109.9, QED 0.44
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2cc(C(F)(F)F)ccn2)c1
InChIKey: PFFSYKFPRXGFNW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1800.11 nM (pChEMBL 5.75)
Descriptors: MW 502.5, ALogP 5.69, HBA 7, HBD 1, PSA 104.97, QED 0.36
Compound (SMILES): CCOC(=O)Cn1nc(Cc2ccc(Cl)cc2)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: INICWUVVXSHQLH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1810.09 nM (pChEMBL 5.739999771118164)
Descriptors: MW 559.03, ALogP 4.01, HBA 11, HBD 1, PSA 149.09, QED 0.28
Compound (SMILES): Cc1nc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cs1
InChIKey: WNPOINXFCCIBRS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1810.09 nM (pChEMBL 5.739999771118164)
Descriptors: MW 454.56, ALogP 5.04, HBA 8, HBD 1, PSA 104.97, QED 0.44
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: PDPMEPWPVGASDH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1850.12 nM (pChEMBL 5.730000019073486)
Descriptors: MW 451.53, ALogP 4.5, HBA 6, HBD 2, PSA 111.38, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccn(Cc3ccc(Cl)cc3)n2)c(F)c1
InChIKey: YSBGYNAMWUJMKQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1869.82 nM (pChEMBL 5.730000019073486)
Descriptors: MW 464.93, ALogP 4.77, HBA 7, HBD 1, PSA 86.11, QED 0.43
Compound (SMILES): Cn1nccc1-c1c(F)cccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: DXBMWUCYOPVHIT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1880.18 nM (pChEMBL 5.730000019073486)
Descriptors: MW 456.48, ALogP 3.54, HBA 9, HBD 1, PSA 122.79, QED 0.47
Compound (SMILES): CN(C)C(=O)Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: DTORJKXMYVUTCU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1900.2 nM (pChEMBL 5.71999979019165)
Descriptors: MW 519.56, ALogP 3.97, HBA 8, HBD 1, PSA 106.42, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)n(CCO)n1
InChIKey: UIEIQYJPDBHYOT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1900.2 nM (pChEMBL 5.71999979019165)
Descriptors: MW 481.56, ALogP 3.77, HBA 9, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2ncccc2Cl)cc1
InChIKey: FSHBJVFLBWTUDY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1900.2 nM (pChEMBL 5.71999979019165)
Descriptors: MW 468.95, ALogP 5.32, HBA 7, HBD 1, PSA 104.97, QED 0.41
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(F)c2)n1
InChIKey: FWDDXICBSDOJAS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1900.2 nM (pChEMBL 5.71999979019165)
Descriptors: MW 479.95, ALogP 4.63, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cnn(C2CNC2)c1
InChIKey: RQIFDCMJHOTYDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1900.2 nM (pChEMBL 5.71999979019165)
Descriptors: MW 546.56, ALogP 4.63, HBA 9, HBD 2, PSA 121.93, QED 0.35
Compound (SMILES): CC(C)(C)n1nc(Cc2ccc(Cl)cc2)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: TZRVCAHDLWMLOQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1980.16 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.04, ALogP 6.07, HBA 7, HBD 1, PSA 86.11, QED 0.32
Compound (SMILES): COc1ccc(-n2cc(Oc3ccc(S(=O)(=O)Nc4ncc(Cl)s4)cc3C#N)c(C(C)C)n2)cc1
InChIKey: FUQGKJHTTQCQCH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.03, ALogP 5.58, HBA 9, HBD 1, PSA 119.13, QED 0.32
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cnn(Cc2ccc(Cl)cc2)c1
InChIKey: JBONCOSVOSRVND-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.95, ALogP 4.51, HBA 8, HBD 1, PSA 109.9, QED 0.42
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncn(C)n4)cc23)CC1
InChIKey: QHNXJRSEHMJHRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.48, ALogP 4.37, HBA 5, HBD 0, PSA 38.88, QED 0.52
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ccn(C)n4)cc23)CC1
InChIKey: RWIIDELOEVNLPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.49, ALogP 4.98, HBA 4, HBD 0, PSA 25.99, QED 0.49
Compound (SMILES): Cc1onc(NC(=O)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)c1C
InChIKey: NRCUPZIYVFPUPM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 401.47, ALogP 3.91, HBA 6, HBD 1, PSA 74.5, QED 0.72
Compound (SMILES): Cc1onc(NC(=O)N2CCN(c3nc(-c4ccc(F)cc4F)cs3)CC2)c1C
InChIKey: MOGCJIDLSGDETB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 419.46, ALogP 4.05, HBA 6, HBD 1, PSA 74.5, QED 0.69
Compound (SMILES): CN(C)C(=O)Oc1noc2ccc(Cl)cc12
InChIKey: FRBDVDNNCKLJFZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 240.65, ALogP 2.54, HBA 4, HBD 0, PSA 55.57, QED 0.77
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCN(c2nc(-c3ccccc3)no2)CC1
InChIKey: MXWFJJNAIUCOCF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 390.4, ALogP 3.23, HBA 7, HBD 1, PSA 100.53, QED 0.57
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: BGKTYQGEJCHARP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 405.48, ALogP 4.31, HBA 6, HBD 1, PSA 74.5, QED 0.55
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCN(c2cc(-c3ccccc3)cs2)CC1
InChIKey: XUJFRHWWFVTGAV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 404.5, ALogP 4.91, HBA 5, HBD 1, PSA 61.61, QED 0.53
Compound (SMILES): O=C(Nc1noc2ccccc12)C1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: UZITZPFAHWLNAE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.48, ALogP 4.2, HBA 7, HBD 1, PSA 84.15, QED 0.55
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCC(c2nc(-c3ccccc3)cs2)CC1
InChIKey: YRZYEJJXFLWBJT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 404.5, ALogP 5.36, HBA 5, HBD 1, PSA 71.26, QED 0.5
Compound (SMILES): O=C(NCCNc1nc(-c2ccccc2)ns1)Nc1noc2ccccc12
InChIKey: OIWOZMKVXYPDAR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.43, ALogP 3.58, HBA 7, HBD 3, PSA 104.97, QED 0.44
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: MQDPEPZXWZYTOC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.5, ALogP 4.09, HBA 7, HBD 1, PSA 87.39, QED 0.54
Compound (SMILES): O=C(Nc1noc2ccccc12)NC1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: SOVDYDGUERHVFT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.5, ALogP 4.14, HBA 7, HBD 2, PSA 96.18, QED 0.52
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CC2CC1CN2c1nc(-c2ccccc2)ns1
InChIKey: DRKWHSZFWNHTMH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.48, ALogP 3.84, HBA 7, HBD 1, PSA 87.39, QED 0.54
Compound (SMILES): Cc1onc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)c1C
InChIKey: IRSXCYFNVQVBMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 384.47, ALogP 3.16, HBA 7, HBD 1, PSA 87.39, QED 0.75
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: ZYZILSQXANZBSQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 367.44, ALogP 2.35, HBA 7, HBD 1, PSA 87.14, QED 0.76
Compound (SMILES): O=C(Nc1ccccn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: UYWCZYFLJYOJPZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.45, ALogP 2.95, HBA 6, HBD 1, PSA 74.25, QED 0.77