lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4csc(-c5ccncc5)n4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HUYFROHWCOCHAC-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 533.03, ALogP 2.48, HBA 11, HBD 4, PSA 141.71, QED 0.29
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIKey: DAMODLSVVBZOES-FSJBWODESA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.39, ALogP 3.92, HBA 6, HBD 4, PSA 140.85, QED 0.22
Compound (SMILES): CO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
InChIKey: OMPQJMDGDAAXPE-NPMWZIQKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by modified Ellman's spectrophotometric method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 234.14, ALogP 1.23, HBA 6, HBD 0, PSA 71.06, QED 0.5
Compound (SMILES): CO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
InChIKey: JBANMOPKOHITOL-ZIDLFYJRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by modified Ellman's spectrophotometric method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 232.17, ALogP 1.69, HBA 5, HBD 0, PSA 61.83, QED 0.51
Compound (SMILES): CO[P@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
InChIKey: JBANMOPKOHITOL-NZFNHWASSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by modified Ellman's spectrophotometric method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 232.17, ALogP 1.69, HBA 5, HBD 0, PSA 61.83, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)O[P@@](=O)(OC)CC[C@H]1COCc1ccccc1
InChIKey: DACCJWKHNMNUQB-OWJWWREXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by modified Ellman's spectrophotometric method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 354.34, ALogP 3.53, HBA 6, HBD 0, PSA 71.06, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)O[P@](=O)(OC)CC[C@H]1COCc1ccccc1
InChIKey: DACCJWKHNMNUQB-IZHWHUGBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by modified Ellman's spectrophotometric method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 354.34, ALogP 3.53, HBA 6, HBD 0, PSA 71.06, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)OP(=O)(OC)CCC1
InChIKey: GYEHUGPUFOMJON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by modified Ellman's spectrophotometric method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 234.19, ALogP 2.08, HBA 5, HBD 0, PSA 61.83, QED 0.54
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC
InChIKey: NPAPHJSGCRCHBM-UMLFCLJTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT1 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 532.59, ALogP 3.49, HBA 9, HBD 1, PSA 95.56, QED 0.44
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIKey: JIBNKPQBEIZZCU-DYWXBFQLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT1 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 592.65, ALogP 3.51, HBA 11, HBD 1, PSA 114.02, QED 0.36
Compound (SMILES): C/C=C1\CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIKey: CLCDMQIWPVOTMQ-RKJOYVLNSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT1 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 562.62, ALogP 3.5, HBA 10, HBD 1, PSA 104.79, QED 0.4
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC
InChIKey: DTINADCHYFZWSG-BUVDGYSPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT1 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 576.65, ALogP 3.52, HBA 10, HBD 0, PSA 96, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: YNMBQQBSDFDHFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 318.4, ALogP 5.52, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: FWVDBDKGHNEXLP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 348.43, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: AGRMZLFVKVZKOP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 332.43, ALogP 5.83, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1c2ccccc2Sc2ccccc21
InChIKey: LWKNMMKQEZCDIP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 352.85, ALogP 6.17, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: ZYTFFKKLLJLEPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 332.43, ALogP 5.83, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C(NCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: ZGPOCYPNYDVRTG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.43, ALogP 5.2, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: RFGHVKZKQSVMMC-SFKBXODTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.93, ALogP 1.57, HBA 10, HBD 4, PSA 141.96, QED 0.44
Compound (SMILES): CCc1noc(C)c1-c1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: DWTOONJKXGAOFC-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.96, ALogP 1.82, HBA 10, HBD 4, PSA 141.96, QED 0.41
Compound (SMILES): O=C1OC(c2ccccc2)=C/C1=N\Nc1ccccc1C(=O)O
InChIKey: ZEZWCFCXUHQNSA-XMHGGMMESA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 308.29, ALogP 2.75, HBA 5, HBD 2, PSA 87.99, QED 0.67
Compound (SMILES): Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)oc2ccccc12
InChIKey: KBWVKMLUACBKBZ-UHFFFAOYSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 461.93, ALogP 6.33, HBA 5, HBD 2, PSA 80.3, QED 0.31
Compound (SMILES): Cc1nc(C)c(C(=O)/C=C2/Nc3ccccc3NC2=O)s1
InChIKey: JQHSZCXVPWSBSU-KPKJPENVSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 299.36, ALogP 2.89, HBA 5, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): COC(=O)C1=C(C)OP(=O)(OC)CC1
InChIKey: ZTQBDHNTLRKOMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by modified Ellman's spectrophotometric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 220.16, ALogP 1.69, HBA 5, HBD 0, PSA 61.83, QED 0.52
Compound (SMILES): COP(=O)(OC)O/C(C)=C1\CCOC1=O
InChIKey: XUMVWMVTRVLHEJ-VOTSOKGWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by modified Ellman's spectrophotometric method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 236.16, ALogP 1.62, HBA 6, HBD 0, PSA 71.06, QED 0.32
Compound (SMILES): CCOP(=O)(OCC)C(F)(F)CCCc1c[nH]c2c(=O)[nH]c(N)nc12
InChIKey: BMPLIBROIHLOAE-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte PNP assessed as inhibition of 25 uM 7-methylguanosine phosphorolysis by spectrophotometry in presence of 1 mM inorganic phosphate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.32, ALogP 3.02, HBA 6, HBD 3, PSA 123.09, QED 0.58
Compound (SMILES): C=CCCCCCCCCCOCCOCCOCCOCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: VWEZUVSKUQSAQQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-A1 cell membrane
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 508.66, ALogP 2.81, HBA 10, HBD 0, PSA 98.74, QED 0.18
Compound (SMILES): O=C(NCCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: WGZJNOARAAPYBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 346.46, ALogP 5.24, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(NCc1cccc2ccccc12)N1c2ccccc2Sc2ccccc21
InChIKey: NPSFCECKLBGOCU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.49, ALogP 6.35, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CN(C)C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: JVEMOBBCUXTLCS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 270.36, ALogP 3.97, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCN(CC)C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: VZWXJPGNJLOWRM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 298.41, ALogP 4.75, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCCN(CCC)C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: VELWLEWVSKZOLN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 326.47, ALogP 5.53, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CC(C)N(C(=O)N1c2ccccc2Sc2ccccc21)C(C)C
InChIKey: RSDPPDLPSMZJPP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 326.47, ALogP 5.53, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): C#CCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIKey: QIIIZTQXMHEZFL-DZCCDHAISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease using DABCYL-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 15 mins before substrate addition measured over 15 mins by fluorometric assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.44, ALogP 1.5, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): CCCCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIKey: UQOOYKXHVGTCCC-FBHSLPMESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease using DABCYL-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 15 mins before substrate addition measured over 15 mins by fluorometric assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 408.5, ALogP 2.67, HBA 4, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): O=C1OC(c2ccccc2Cl)=N/C1=C/c1ccc(OC(=O)c2ccccc2Cl)c(O)c1
InChIKey: VCGDYSHHFQSGKF-WOJGMQOQSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 454.27, ALogP 5.26, HBA 6, HBD 1, PSA 85.19, QED 0.33
Compound (SMILES): CCOP(=O)(OCC)C(F)(F)CCCCCc1c[nH]c2c(=O)[nH]c(N)nc12
InChIKey: GYXAXLLQFNASIO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of calf spleen PNP assessed as inhibition of 25 uM 7-methylguanosine phosphorolysis by spectrophotometry in presence of 1 mM inorganic phosphate
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 406.37, ALogP 3.8, HBA 6, HBD 3, PSA 123.09, QED 0.39
Compound (SMILES): CCOP(=O)(OCC)C(F)(F)CCCCCCc1c[nH]c2c(=O)[nH]c(N)nc12
InChIKey: YQNJUMKKHIZTJF-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of calf spleen PNP assessed as inhibition of 25 uM 7-methylguanosine phosphorolysis by spectrophotometry in presence of 1 mM inorganic phosphate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.4, ALogP 4.19, HBA 6, HBD 3, PSA 123.09, QED 0.35
Compound (SMILES): CCOP(=O)(OCC)C(F)(F)CCCCCCCc1c[nH]c2c(=O)[nH]c(N)nc12
InChIKey: ZZPPPMLAIPJXSY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of calf spleen PNP assessed as inhibition of 7-methylguanosine phosphorolysis after 50 mins by spectrophotometry in presence of 1 mM inorganic phosphate
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 434.42, ALogP 4.58, HBA 6, HBD 3, PSA 123.09, QED 0.31
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)n2C)n(CCC)c1=O
InChIKey: CWPZMYCINZPVRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of adenosine A2B receptor
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 517.59, ALogP 3.6, HBA 9, HBD 1, PSA 117.22, QED 0.32
Compound (SMILES): C=CCCCCCCCCCCOCCOCCOCCOCCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: VVFSRAIHBDLLMD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in in human HeLa cell membrane
Measurement: Ki = 100.4 nM (pChEMBL 7)
Descriptors: MW 614.78, ALogP 4.77, HBA 10, HBD 1, PSA 118.83, QED 0.11
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3OCC(N)=O)nc2n(CCC)c1=O
InChIKey: REMQBCPIBRIHFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-A1 cell membrane
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 385.42, ALogP 1.24, HBA 7, HBD 2, PSA 125, QED 0.6
Compound (SMILES): COc1cc(Br)cc(/C=C2\SC(=O)NC2=O)c1O
InChIKey: LRQZMRHGRBHVRW-BAQGIRSFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.16, ALogP 2.49, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S1
InChIKey: CHGABYVNUNQKCL-OQLLNIDSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.81, ALogP 4.24, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCOc1ccc(/C=C2/SC(=O)NC2=O)cc1OC
InChIKey: MAMNNWYEJUTSDJ-YRNVUSSQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 279.32, ALogP 2.42, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1
InChIKey: JXQAMMMVMMJMHJ-GHXNOFRVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 316.29, ALogP 3.18, HBA 6, HBD 1, PSA 102.45, QED 0.53
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(Cl)c(Cl)c2)S1
InChIKey: DKZRDZSTKOFPLQ-XBXARRHUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 274.13, ALogP 3.32, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(Cl)cc2Cl)S1
InChIKey: XUOVOGTZQNQWFV-BAQGIRSFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 274.13, ALogP 3.32, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CCCCOc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: AFCIKPDGHNLMNQ-XFXZXTDPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.35, ALogP 3.19, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(N1CCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: IHPFEJWVFJCIQK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 296.4, ALogP 4.51, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C(N1CCCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: ZYAXTAFPNAMCKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 310.42, ALogP 4.9, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(N1CCOCC1)N1c2ccccc2Sc2ccccc21
InChIKey: PWLGMYUBQYNSQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.39, ALogP 3.74, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CCN(CC)CCNC(=O)N1c2ccccc2Sc2ccccc21.Cl
InChIKey: NEJVTJBGMQAKIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 341.48, ALogP 4.34, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(C)N(CCNC(=O)N1c2ccccc2Sc2ccccc21)C(C)C
InChIKey: VQXSEHDYYUTOPV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.53, ALogP 5.12, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): O=C(NCCN1CCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: DUFNIJJWDMNBKO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 339.46, ALogP 4.09, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2ccc(I)s2)cc1
InChIKey: UIZPHGUBGPJBAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.21, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(I)cc1
InChIKey: CXBFZYKAVCAPSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 449.24, ALogP 3.88, HBA 4, HBD 1, PSA 68.53, QED 0.61
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccccc1)C(=O)OC
InChIKey: PRAPTEFMRAWCAM-OAJBDANUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT1 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 516.59, ALogP 3.51, HBA 8, HBD 0, PSA 77.54, QED 0.44
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(O)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(O)c(O)c(O)c1)C(=O)OC
InChIKey: KQUFXNLUYHXCIV-QTRXUKGZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT1 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 550.56, ALogP 2.32, HBA 11, HBD 4, PSA 149.23, QED 0.25
Compound (SMILES): C/C=C1/C[N+]2([O-])[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC
InChIKey: CAQVRIQAFXXBGM-GSDABDDYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT1 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 592.65, ALogP 3.54, HBA 10, HBD 0, PSA 115.82, QED 0.2
Compound (SMILES): C/C=C1/C[N+]2([O-])[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIKey: LELCCVFXAKTLGY-AVGKHWAZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT1 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 622.67, ALogP 3.54, HBA 11, HBD 0, PSA 125.05, QED 0.19
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)/C=C/c1ccccc1)C(=O)OC
InChIKey: AGIAKZIUEDYVAM-JNSBEWQRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT1 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 542.63, ALogP 3.91, HBA 8, HBD 0, PSA 77.54, QED 0.31
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(C)=O)C(=O)OC
InChIKey: JWEUDCHKYJCDJD-XPVAGYAJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT1 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.52, ALogP 2.21, HBA 8, HBD 0, PSA 77.54, QED 0.51
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)CC)C(=O)OC
InChIKey: QFMJKUUFXXEIGZ-ANTLQJRQSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT1 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 468.55, ALogP 2.6, HBA 8, HBD 0, PSA 77.54, QED 0.48
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COCc1ccccc1)C(=O)OC
InChIKey: MNIQABZMEGEMDV-JMIQPODXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT1 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.61, ALogP 3.87, HBA 7, HBD 0, PSA 60.47, QED 0.44
Compound (SMILES): CN1CCN(c2nc(NCCc3ccc([N+](=O)[O-])cc3)c3cc(Cl)ccc3n2)CC1
InChIKey: NIVXGELVJXSEMX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.91, ALogP 3.6, HBA 7, HBD 1, PSA 87.43, QED 0.48
Compound (SMILES): CCOc1cccc(/C=C2/SC(=O)NC2=O)c1O
InChIKey: LEPYUNMUAFIPOU-RMKNXTFCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 265.29, ALogP 2.11, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2F)S1
InChIKey: HWSHSFNYTZXIGL-YVMONPNESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.23, ALogP 2.15, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)S1
InChIKey: RPHITZWRJMOWKO-VIZOYTHASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.25, ALogP 4.9, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): CCC(C)COc1ccccc1/C=C1/SC(=O)NC1=O
InChIKey: VYLNOZVFZJQGNB-MDWZMJQESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.37, ALogP 3.44, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)S1
InChIKey: XQTSESLEAASMKJ-CHHVJCJISA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.25, ALogP 4.9, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S1
InChIKey: HWOVMANHBOBQRW-VMPITWQZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 250.24, ALogP 1.92, HBA 5, HBD 1, PSA 89.31, QED 0.49
Compound (SMILES): O=C(NCCN1CCCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: KGBAXSJTPZPKIU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.49, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): O=C(NCCN1CCOCC1)N1c2ccccc2Sc2ccccc21
InChIKey: GHQFVMWSATZPCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.46, ALogP 3.33, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): O=C(NCCCN1CCOCC1)N1c2ccccc2Sc2ccccc21
InChIKey: IQGWUAOYDDFXQF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 369.49, ALogP 3.72, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CN1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1
InChIKey: HUGFPOMUYVSVON-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 325.44, ALogP 3.66, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CN(CCCNC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1
InChIKey: ZWHHCRPMFHBASK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.52, ALogP 5.53, HBA 3, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): O=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)N1CCN(CCO)CC1
InChIKey: VCNZRFQBGNZKPN-NZCWTCFWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease using DABCYL-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 15 mins before substrate addition measured over 15 mins by fluorometric assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 465.55, ALogP 0.89, HBA 6, HBD 1, PSA 82.55, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIKey: HZPVKADHUDRRLO-NZCWTCFWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease using DABCYL-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 15 mins before substrate addition measured over 15 mins by fluorometric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.54, ALogP 3.2, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CC2)n1
InChIKey: DFEYXQGDDCDXJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAPK p38alpha
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 309.35, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCCC1
InChIKey: STTRYQAGHGJXJJ-LICLKQGHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAPK p38alpha
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 292.34, ALogP 2.84, HBA 5, HBD 1, PSA 83.14, QED 0.51
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: KHJRKAAOXAPAJU-APSNUPSMSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.28, ALogP 4.9, HBA 5, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1ccccc1
InChIKey: ZMPONXGAPWHWCS-MHWRWJLKSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.39, ALogP 3.6, HBA 5, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(N3CCCC3)c(F)c2)S1
InChIKey: CRSVSWFCJATEAO-XYOKQWHBSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 2.75, HBA 4, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1OCC(C)C
InChIKey: OODOBMOYVFYPLQ-ZSOIEALJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 321.4, ALogP 3.44, HBA 5, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CCOc1ccc(/C=C2/SC(=O)NC2=O)cc1OCC(=O)OC
InChIKey: NKHKPDRLBBCKBP-KPKJPENVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.35, ALogP 1.96, HBA 7, HBD 1, PSA 90.93, QED 0.63
Compound (SMILES): CCOc1cc2c(cc1/C=C1\SC(=O)NC1=O)OCO2
InChIKey: BLIYNBNXBQBXPC-WCIBSUBMSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.3, ALogP 2.14, HBA 6, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UEHTWMMZNLKDPS-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.85, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): CCCc1nnc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)s1
InChIKey: KBRZNWFRKVRTQP-CUWKQTPXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 380.47, ALogP 0.6, HBA 8, HBD 4, PSA 115.93, QED 0.58
Compound (SMILES): CC(C)(C)c1nnc(Cc2cccc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)s1
InChIKey: RAIIYMQOHRWNKI-KYEPVHRCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.49, ALogP 0.94, HBA 8, HBD 4, PSA 115.93, QED 0.61
Compound (SMILES): CC(=O)NN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S
InChIKey: SVFLVPHXFNNJQD-ZSOIEALJSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 389.41, ALogP 3.11, HBA 7, HBD 1, PSA 105.69, QED 0.37
Compound (SMILES): CCCOc1cc([C@]2(C)CNC(=O)O2)ccc1OC
InChIKey: PCCPERGCFKIYIS-AWEZNQCLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 265.31, ALogP 2.44, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): O=C1NC(=O)/C(=C\c2cc3c(cc2Br)OCO3)S1
InChIKey: ZKYVGMMEWZRAPH-XNWCZRBMSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 328.14, ALogP 2.5, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): COc1c(Br)cc(/C=C2\SC(=O)NC2=O)cc1Br
InChIKey: QXEKLTNOLUIGMQ-YWEYNIOJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 393.06, ALogP 3.54, HBA 4, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CCOc1cc(/C=C2/SC(=O)NC2=O)cc(Cl)c1OCC
InChIKey: UVQGRBYLOZYDPG-YRNVUSSQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.79, ALogP 3.46, HBA 5, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)NC2=O)c(Br)cc1OC
InChIKey: MFDFAKYNUYDNBA-WZUFQYTHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.21, ALogP 3.18, HBA 5, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CCOc1cc(Br)cc(/C=C2\SC(=O)NC2=O)c1O
InChIKey: POQSLJJYFGNMIW-WTKPLQERSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 344.19, ALogP 2.88, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CCOc1cc(/C=C2/SC(=O)NC2=O)cc(Br)c1O
InChIKey: PAIQMMLSXDZBKP-WEVVVXLNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.19, ALogP 2.88, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CCCOc1c(Br)cc(/C=C2\SC(=O)NC2=O)cc1OCC
InChIKey: KKLMZTJDBVJOGH-WQLSENKSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.27, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): OC[C@H]1O[C@H](c2cccc(Cc3nnc(-c4ccccc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XSOOFBUAUWSYQO-XIKSMUEASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.48, ALogP 1.31, HBA 8, HBD 4, PSA 115.93, QED 0.5
Compound (SMILES): OC[C@H]1O[C@H](c2cccc(Cc3nnc(-c4cccnc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YIBZWDUVRPLGDP-IQZDNPOKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 415.47, ALogP 0.71, HBA 9, HBD 4, PSA 128.82, QED 0.48
Compound (SMILES): OC[C@H]1OC(c2ccc(Cl)c(Cc3nnc(C4CCCCC4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSIUNJFUXVFMMN-FIBJEGPVSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 454.98, ALogP 2.34, HBA 8, HBD 4, PSA 115.93, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(Cc3cc(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)cc1
InChIKey: BYDURFPUJLRIHU-MKJMBMEGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 462.96, ALogP 2.27, HBA 8, HBD 4, PSA 115.93, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c(C(F)(F)F)n2)cc1
InChIKey: HWAPFDFOIKEYLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 446.25, ALogP 3.97, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(I)ccc3n2)CC1
InChIKey: WZOKLBSIICZOIU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 552.44, ALogP 2.84, HBA 7, HBD 2, PSA 90.46, QED 0.44
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3c(Cl)cc(Cl)cc3n2)CC1
InChIKey: DFDYNDWPTRICOV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.44, ALogP 3.54, HBA 7, HBD 2, PSA 90.46, QED 0.52
Compound (SMILES): COc1cc(/C=C2/SC(=O)NC2=O)cc(I)c1O
InChIKey: HKPHVGNWQVVMBC-XBXARRHUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.16, ALogP 2.33, HBA 5, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1OC
InChIKey: MYCCKABECWQYHK-WQLSENKSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.36, ALogP 2.76, HBA 5, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3cccc(Br)c3)o2)S1
InChIKey: QZGIBSQRUJENCA-KPKJPENVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 350.19, ALogP 4.03, HBA 4, HBD 1, PSA 59.31, QED 0.83
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S1
InChIKey: OYRIOQSXKAXTAH-KPKJPENVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 350.19, ALogP 4.03, HBA 4, HBD 1, PSA 59.31, QED 0.83
Compound (SMILES): CCCc1ccc(-c2nnc(Cc3cc(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)cc1
InChIKey: HATHBWOHNGFQDL-HZKCKKNMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 491.01, ALogP 2.92, HBA 8, HBD 4, PSA 115.93, QED 0.4
Compound (SMILES): OC[C@H]1OC(c2ccc(Cl)c(Cc3nnc(-c4cccnc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GICPJFFHVMVCEX-ILNABNIYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 449.92, ALogP 1.36, HBA 9, HBD 4, PSA 128.82, QED 0.46
Compound (SMILES): OC[C@H]1OC(c2ccc(Cl)c(Cc3nnc(-c4ccncc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BHRXRPCGZDBXDJ-ILNABNIYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 449.92, ALogP 1.36, HBA 9, HBD 4, PSA 128.82, QED 0.46
Compound (SMILES): OC[C@H]1OC(c2ccc(Cl)c(Cc3nnc(Cc4ccc(Cl)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OTUSTAIHTBKJBP-SQGFOMTPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 497.4, ALogP 2.54, HBA 8, HBD 4, PSA 115.93, QED 0.41
Compound (SMILES): COc1cc(-c2nc(NC(C)=O)sc2-c2ccncc2)cc(OC)c1OC
InChIKey: VDJVLRLNAOFIPW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 385.45, ALogP 3.86, HBA 7, HBD 1, PSA 82.57, QED 0.69
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3ccc(Cl)c(Cl)c3n2)CC1
InChIKey: UASNYVKNGFKWEQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 495.44, ALogP 3.54, HBA 7, HBD 2, PSA 90.46, QED 0.52
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(Cl)c(Cl)cc3n2)CC1
InChIKey: OXPWRNJNHCXVJF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 495.44, ALogP 3.54, HBA 7, HBD 2, PSA 90.46, QED 0.52
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(Br)c(Cl)cc3n2)CC1
InChIKey: WYDQCLHCTPMJAY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 539.89, ALogP 3.65, HBA 7, HBD 2, PSA 90.46, QED 0.47
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(Cl)cc(Cl)c3n2)CC1
InChIKey: DDDIQTMRULKMKD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 495.44, ALogP 3.54, HBA 7, HBD 2, PSA 90.46, QED 0.52
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S1
InChIKey: UFBTYTGRUBUUIL-KPKJPENVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 289.29, ALogP 3.41, HBA 4, HBD 1, PSA 59.31, QED 0.86