lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCOc1cc(N2CCN(C)CC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: VHYATNVHRQOGIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 458.95, ALogP 2.34, HBA 8, HBD 2, PSA 109.65, QED 0.65
Compound (SMILES): COc1ccccc1Nc1nnc(-c2cccnc2CCc2ccncc2)o1
InChIKey: UVZTZNILZOCDMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 4.06, HBA 7, HBD 1, PSA 85.96, QED 0.52
Compound (SMILES): Cc1ccccc1Nc1nnc(-c2cccnc2CCc2ccncc2)o1
InChIKey: RKPFZJBDSHJADW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.42, ALogP 4.36, HBA 6, HBD 1, PSA 76.73, QED 0.55
Compound (SMILES): CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: YCHYUPBHYYIHNM-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 510.62, ALogP 2.06, HBA 10, HBD 2, PSA 114.39, QED 0.41
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1
InChIKey: WZZNOPQMGHCWKR-LJQANCHMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 425.51, ALogP 3.47, HBA 5, HBD 2, PSA 99.07, QED 0.78
Compound (SMILES): CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1C(C)(C)C
InChIKey: OWMOMAZQUXMQMO-QGZVFWFLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 419.55, ALogP 3.7, HBA 5, HBD 2, PSA 99.07, QED 0.78
Compound (SMILES): Clc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1Cl
InChIKey: CIWUKGVMAYCXDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.28, ALogP 5.36, HBA 6, HBD 1, PSA 76.73, QED 0.46
Compound (SMILES): COc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1OC
InChIKey: ZZYCYTFKFSOZMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.44, ALogP 4.07, HBA 8, HBD 1, PSA 95.19, QED 0.47
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: FBZDZCYWFSKGQK-NZQKXSOJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 553.65, ALogP 4.78, HBA 5, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1[N+](=O)[O-])OCO2
InChIKey: PAHDCKCVXHLYQB-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P61076
Assay: Inhibition of Plasmodium falciparum TrxR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 212.12, ALogP 1.23, HBA 6, HBD 0, PSA 104.74, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc2nsnc12
InChIKey: IWQKAMJGVIHECB-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P61076
Assay: Inhibition of Plasmodium falciparum TrxR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 181.18, ALogP 1.6, HBA 5, HBD 0, PSA 68.92, QED 0.49
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1ccccc1
InChIKey: CSMDKHNWKDQKAP-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 521.49, ALogP 4.75, HBA 7, HBD 2, PSA 101.83, QED 0.22
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: UTJOTVGFUYHIRG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.29, ALogP 3.85, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2[C@@H](C)c1ccccc1
InChIKey: DQNOTYWXDWEBPE-LBPRGKRZSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 535.51, ALogP 5.31, HBA 7, HBD 2, PSA 101.83, QED 0.2
Compound (SMILES): CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1c1ccc(F)cc1
InChIKey: ADXKCSSQQQNHHM-IBGZPJMESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 748 nM (pChEMBL 6.125999927520752)
Descriptors: MW 457.53, ALogP 4.17, HBA 5, HBD 2, PSA 99.07, QED 0.72
Compound (SMILES): O=C1C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@H](Cc2cccnc2)N1Cc1ccc(F)cc1
InChIKey: FGRMQSXAMDZWQP-IBGZPJMESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 2466 nM (pChEMBL 5.610000133514404)
Descriptors: MW 478.51, ALogP 3.2, HBA 6, HBD 2, PSA 111.96, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)cc1
InChIKey: HDRMGLRNWDMPGT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 399.5, ALogP 5.35, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: DKBCAGVQZAJUSZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 639.72, ALogP 6.14, HBA 7, HBD 0, PSA 80.14, QED 0.32
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: DXZBVPJKNGQDSA-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 581.64, ALogP 4.75, HBA 6, HBD 0, PSA 70.91, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CCCN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1
InChIKey: BNUKWTZNHHNSEF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 663.04, ALogP 4.56, HBA 7, HBD 0, PSA 87.98, QED 0.37
Compound (SMILES): Cc1cccc2c1N(C1CCN(CCCn3nc(-c4ccc(Br)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)C(=O)CO2
InChIKey: QQNJSLZFYGMUKV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 642.62, ALogP 4.22, HBA 7, HBD 0, PSA 87.98, QED 0.38
Compound (SMILES): CN1CCN(c2cc(OCc3cccnc3)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)CC1
InChIKey: XSCQIPZGJIMTHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 478.94, ALogP 3.37, HBA 8, HBD 2, PSA 119.3, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: OMDGGXZLVWQNQJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 617.69, ALogP 4.17, HBA 7, HBD 0, PSA 87.98, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4cccnc43)CC2)C1
InChIKey: JBLOHPBDSXSVNC-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 645.58, ALogP 2.28, HBA 9, HBD 1, PSA 121.1, QED 0.42
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3CCCC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: MNNQEJPFOUFJBU-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 496.62, ALogP 6.06, HBA 6, HBD 0, PSA 44, QED 0.42
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccc2c(c1)ncn2Cc1ccccc1
InChIKey: ZEZFPCHSCVGNME-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.59, ALogP 3.98, HBA 7, HBD 2, PSA 101.83, QED 0.27
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccn1
InChIKey: BRDHLAMUNUCOII-GOSISDBHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.5, ALogP 2.86, HBA 6, HBD 2, PSA 111.96, QED 0.78
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1Cl
InChIKey: GDKSAZLODYQUIN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 539.92, ALogP 5.58, HBA 3, HBD 2, PSA 70.72, QED 0.29
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1cc(OC)cc(OC)c1
InChIKey: ZNAXZUPTUUWGDD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.63, ALogP 4.18, HBA 5, HBD 2, PSA 89.18, QED 0.33
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1cccc2ccccc12
InChIKey: PTDGJWDFBQJPES-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 476.64, ALogP 5.32, HBA 3, HBD 2, PSA 70.72, QED 0.29
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccc2c(c1)ncn2Cc1ccccn1
InChIKey: LWKXBZNNUAZNID-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 443.58, ALogP 3.38, HBA 8, HBD 2, PSA 114.72, QED 0.27
Compound (SMILES): CCC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1
InChIKey: HQCGBXMJQCNVDM-PKDNWHCCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 425.51, ALogP 3.47, HBA 5, HBD 2, PSA 99.07, QED 0.76
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3cccc4ncccc34)o2)c1
InChIKey: XKVJYDWEZBIGNZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 461.45, ALogP 6.23, HBA 6, HBD 1, PSA 76.73, QED 0.32
Compound (SMILES): CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1C(C)C
InChIKey: VDAJVMRNGOTJEB-INIZCTEOSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 391.49, ALogP 2.92, HBA 5, HBD 2, PSA 99.07, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: JZOKZEROYRPYIF-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P61076
Assay: Inhibition of Plasmodium falciparum TrxR
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.27, ALogP 5.69, HBA 5, HBD 0, PSA 86.28, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: DMIUPZAMXYQKBR-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P61076
Assay: Inhibition of Plasmodium falciparum TrxR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.27, ALogP 3.47, HBA 9, HBD 0, PSA 172.56, QED 0.55
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: SGSPOYZDDMQIAD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 597.64, ALogP 3.72, HBA 7, HBD 1, PSA 91.14, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: AMSFCNUCSFWCJW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 633.69, ALogP 3.14, HBA 8, HBD 1, PSA 108.21, QED 0.43
Compound (SMILES): Cc1cccc2c1N(C1CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)C(=O)CO2
InChIKey: RESXFZPYLTYNJX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 631.72, ALogP 4.48, HBA 7, HBD 0, PSA 87.98, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4cccnc43)CC2)C1
InChIKey: ANFWDRBSMJXUMQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 634.68, ALogP 2.53, HBA 9, HBD 1, PSA 121.1, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: BPDCKDZNPOCBFW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 644.59, ALogP 2.88, HBA 8, HBD 1, PSA 108.21, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)c1
InChIKey: UTZSTGDMFZSABT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): COc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCN1
InChIKey: UPKKORHDOYVZHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 393.71, ALogP 4.25, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12
InChIKey: VDAVMXLEMHVXOG-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from MCT1 in human Jurkat cell membranes
Measurement: Ki = 0.0955 nM (pChEMBL 10.020000457763672)
Descriptors: MW 435.59, ALogP 4.61, HBA 6, HBD 1, PSA 60.05, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: HMLHYQQXLLJWBY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): COc1cc(CN2CCN(C)CC2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: KBLTUUQFEPZDSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 381.44, ALogP 1.75, HBA 7, HBD 2, PSA 106.41, QED 0.81
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)[C@@H]3CC[C@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: KLVPSHRCXIALKY-JKSUJKDBSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.62, ALogP 3.71, HBA 8, HBD 1, PSA 98.37, QED 0.51
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)N3CC[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: QFJAWVIERUMTED-OAHLLOKOSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 545.61, ALogP 2.78, HBA 8, HBD 1, PSA 101.61, QED 0.51
Compound (SMILES): COc1cc(CN2CCCC2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: LMRAKNQIWRVVMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 352.4, ALogP 2.6, HBA 6, HBD 2, PSA 103.17, QED 0.86
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1ccc2ccccc2c1
InChIKey: BGDRDTOCXOOJQF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.64, ALogP 5.32, HBA 3, HBD 2, PSA 70.72, QED 0.29
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: NSWICKVFAPQAMB-OAHLLOKOSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 509.55, ALogP 3.23, HBA 7, HBD 1, PSA 84.54, QED 0.57
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)c1
InChIKey: XMIXBZCDEAESLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3cncc4ccccc34)sc21
InChIKey: CXYAINZZOIQMET-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 492.6, ALogP 2.76, HBA 8, HBD 1, PSA 97.43, QED 0.46
Compound (SMILES): c1cnc(CCc2ccncc2)c(-c2nnc(Nc3cnc4ccccc4c3)o2)c1
InChIKey: YDONUDAXZBQSMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 394.44, ALogP 4.6, HBA 7, HBD 1, PSA 89.62, QED 0.45
Compound (SMILES): c1ccc2ncc(Nc3nnc(-c4cc5ccccc5nc4CCc4ccncc4)o3)cc2c1
InChIKey: AJLLWVWGZYXPJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 5.76, HBA 7, HBD 1, PSA 89.62, QED 0.35
Compound (SMILES): Cc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: ZUXHCWNSICPUJO-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 495.61, ALogP 2.33, HBA 9, HBD 1, PSA 102.36, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: BXWMSEULKYSGMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 399.5, ALogP 5.35, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)cc1
InChIKey: GRYCCPMMCHYRGO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 443.84, ALogP 5.22, HBA 7, HBD 1, PSA 85.96, QED 0.37
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)cc1
InChIKey: HQVZIRMASYHZMH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)cc1
InChIKey: MXLIRSGXXHLKRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): c1cnc(CCc2ccncc2)c(-c2nnc(NCc3ccc4c(c3)OCO4)o2)c1
InChIKey: VBWJHDNMLSZEGW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 401.43, ALogP 3.65, HBA 8, HBD 1, PSA 95.19, QED 0.5
Compound (SMILES): c1ccc(-c2ccc(Nc3nnc(-c4cccnc4CCc4ccncc4)o3)cc2)cc1
InChIKey: GDJZHZRQVOQRIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 419.49, ALogP 5.72, HBA 6, HBD 1, PSA 76.73, QED 0.36
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cc4ccccc4nc3CCc3ccncc3)o2)c1
InChIKey: JNAFZOJBATVPDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.45, ALogP 6.23, HBA 6, HBD 1, PSA 76.73, QED 0.32
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3cccnc3)o2)c1
InChIKey: VLTJRWVVLVBBPN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3ccccn3)o2)c1
InChIKey: BZEDYAKUWVHUJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)c1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: ZNQQUMQUMMSXHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 385.47, ALogP 5.18, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: MOCKQKDQDVVDFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.5, ALogP 5.35, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): CC(C)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: KQGLDTAXKYVAST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.47, ALogP 5.18, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1
InChIKey: VLUCBUHWQQGWFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: JGSIEANYYGCVKS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 655.72, ALogP 5.11, HBA 8, HBD 1, PSA 100.37, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1
InChIKey: PXKDEJBONDAVII-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 668.14, ALogP 3.79, HBA 8, HBD 1, PSA 108.21, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1
InChIKey: SRBWXNQHBPHNCM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 652.14, ALogP 4.82, HBA 7, HBD 0, PSA 87.98, QED 0.36
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)c1
InChIKey: WJXBQYDWJOKVFV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)c1
InChIKey: HZJASZWFBBZCMA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): CN(C)CCOc1cc(OCC2(C)COC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: YWIDDGVJRYFXOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 460.92, ALogP 3, HBA 8, HBD 2, PSA 121.63, QED 0.59
Compound (SMILES): COc1cc(C=O)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: CDGIKPAPLWNDJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 297.27, ALogP 1.81, HBA 6, HBD 2, PSA 117, QED 0.83
Compound (SMILES): COc1cc(CN2CCCCC2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: LGVKFJFYXUDITJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.43, ALogP 2.99, HBA 6, HBD 2, PSA 103.17, QED 0.84
Compound (SMILES): COc1cc(CN2CCOCC2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: HIEFBDYYEDXSII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 368.4, ALogP 1.83, HBA 7, HBD 2, PSA 112.4, QED 0.83
Compound (SMILES): CC(=O)N(Cc1ccccc1OC(C)C)c1ccc(Cl)cc1Oc1ccccc1
InChIKey: CGUBOFYHGYNUDL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C](R)-PK1119 from Sprague-Dawley rat brain PBR
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 409.91, ALogP 6.47, HBA 3, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc(-c3ccc(-c4cc(=O)c5ccccc5o4)cc3)cc2)oc2ccccc12
InChIKey: HTPYEYLGDZAIRX-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A in HEK293 cell
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4=CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HSLUHVXTOKBOAQ-RQXXJAGISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.5, ALogP 0.87, HBA 9, HBD 4, PSA 134.42, QED 0.5
Compound (SMILES): Clc1ccc(Sc2ccnc(-c3ccncc3)n2)cc1
InChIKey: IRALGLUGCRFCKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.79, ALogP 4.34, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4(O)CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HPUBEZVMGBMZPM-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 444.49, ALogP -0.33, HBA 10, HBD 5, PSA 154.65, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4(O)CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: MSUZJNFNBRXSAD-GRXQJBFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 458.52, ALogP 0.06, HBA 10, HBD 5, PSA 154.65, QED 0.39
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: XRKDGSUSNQVNDT-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transactivation of RXRalpha in CV1 cells by cotransfection assay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 383.58, ALogP 6.15, HBA 2, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1OC)C(C)(C)CCC2(C)C
InChIKey: GAQGDWHISKJLGD-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transactivation of RXRalpha in CV1 cells by cotransfection assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 399.58, ALogP 5.85, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)C4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HXKAJVZWXLHCCF-PCUSSDDASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 472.55, ALogP 0.31, HBA 10, HBD 5, PSA 154.65, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: GUPHFJZEHZLAPY-PCUSSDDASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 466.5, ALogP 0.1, HBA 10, HBD 5, PSA 154.65, QED 0.32
Compound (SMILES): O=c1cc(-c2ccc(-c3cccc(-c4cc(=O)c5ccccc5o4)c3)cc2)oc2ccccc12
InChIKey: WKIQPLYBWAHSLW-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A in HEK293 cell
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): O=c1cc(-c2ccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc2)oc2ccccc12
InChIKey: YQQFWTHRAHFRMC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A in HEK293 cell
Measurement: IC50 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccccc4OC)nc32)[C@H](O)[C@@H]1O
InChIKey: QQFDLSRUWARKPH-RZNSVPNRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 496.52, ALogP 0.11, HBA 11, HBD 5, PSA 163.88, QED 0.28
Compound (SMILES): O=c1cc(-c2cccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)c2)oc2ccccc12
InChIKey: ATBFVHXRFRVXOQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A in HEK293 cell
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4(N)CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: CQPKMYIGFLVCFM-GRXQJBFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 457.54, ALogP 0.03, HBA 10, HBD 5, PSA 160.44, QED 0.39
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ccncn3)cc2Cl)c1
InChIKey: SSNRTALFAXFKNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 329.76, ALogP 4.59, HBA 4, HBD 1, PSA 47.04, QED 0.74
Compound (SMILES): CCCCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: QNESXYLBXDJMGN-RQXXJAGISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 444.54, ALogP 1.34, HBA 9, HBD 4, PSA 134.42, QED 0.34
Compound (SMILES): C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: KIUAMDPDOOLKMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 353.78, ALogP 4.57, HBA 4, HBD 1, PSA 47.04, QED 0.68
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3cccnc3)cc2Cl)c1
InChIKey: DRTZXIIFBAIOBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 430.87, ALogP 5.39, HBA 5, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(/C=C/c3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: GASMTHLXWMOHFL-KPKJPENVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 503.63, ALogP 3.94, HBA 6, HBD 1, PSA 85.85, QED 0.55
Compound (SMILES): CC(=O)Nc1cc(CSc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc(C(=O)N2CCN(C(C)=O)CC2)c1
InChIKey: GKTSCCHUGCUTEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 580.74, ALogP 4.02, HBA 8, HBD 2, PSA 114.95, QED 0.39
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/CSc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)CC1
InChIKey: JUNHKGHGMUGSOV-SNAWJCMRSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 473.62, ALogP 2.8, HBA 7, HBD 1, PSA 85.85, QED 0.49
Compound (SMILES): CC(=O)N1CCN(C(=O)c2coc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)n2)CC1
InChIKey: CIDLDKKAAKXBML-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 514.63, ALogP 3.05, HBA 9, HBD 1, PSA 111.88, QED 0.48
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2N)CC1
InChIKey: ZIVOQVDAIKLHOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 538.7, ALogP 3.64, HBA 8, HBD 2, PSA 111.87, QED 0.35
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ncc(SCc3cccc(C(=O)N4CCN(CCO)CC4)c3)s2)cc1
InChIKey: VLQPHCSSQQRKAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 525.7, ALogP 3.5, HBA 8, HBD 2, PSA 89.01, QED 0.41
Compound (SMILES): CC(=O)N1CCCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: USEKBDKLERFLKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 537.71, ALogP 4.45, HBA 7, HBD 1, PSA 85.85, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2NC(=O)C1CCCCC1
InChIKey: XUDBTOFDMYBQSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 322.43, ALogP 2.02, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): Cc1cc2n(c(=O)c1)CC1CNCC2C1
InChIKey: BMELFMSHGRMUAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 204.27, ALogP 0.86, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)s1
InChIKey: GDOJWRLPIHNADV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.4, ALogP 2.59, HBA 4, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(CSc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: NTVGAZWYHVYTIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 580.74, ALogP 4.02, HBA 8, HBD 2, PSA 114.95, QED 0.39
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@]1(Cc2ccccc2)CCCC2N(C1=O)[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC21CCCC1
InChIKey: JCDYDSNMIMDUJL-OYXXEQSESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1332.6
Compound (SMILES): C=Cc1ccc2n(c1=O)CC1CNCC2C1
InChIKey: VHMDFCVLQUZHMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 216.28, ALogP 1.2, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=c1c(-c2ccc(F)cc2)ccc2n1CC1CNCC2C1
InChIKey: SYZZNDUHVRATSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 284.33, ALogP 2.36, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): CCCCc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)cc1
InChIKey: RYTIXJNTYSZOIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.45, ALogP 3.56, HBA 3, HBD 1, PSA 34.03, QED 0.93
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2o1
InChIKey: MRUZHPQFENMWTJ-ZGOJTZKKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LO
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.48, ALogP 4.9, HBA 6, HBD 1, PSA 78.13, QED 0.41
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2[N+](=O)[O-])CC1
InChIKey: ZSTREMQKBCZVGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 568.68, ALogP 3.97, HBA 9, HBD 1, PSA 128.99, QED 0.25
Compound (SMILES): CCCC(CCC)C(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
InChIKey: FCGKZIRRZCVIGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 338.47, ALogP 2.65, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2Cl)CC1
InChIKey: JQOCXCNIIWTKMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 558.13, ALogP 4.71, HBA 7, HBD 1, PSA 85.85, QED 0.42
Compound (SMILES): O=c1cc(CO)cc2n1CC1CNCC2C1
InChIKey: XEGIBXIZNONLNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 220.27, ALogP 0.05, HBA 4, HBD 2, PSA 54.26, QED 0.7
Compound (SMILES): O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIKey: AQBWKNOCZBYHHS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPARgamma by SPA
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 540.55, ALogP 6.28, HBA 8, HBD 1, PSA 90.02, QED 0.26
Compound (SMILES): O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BQSKQGGQDUBLNS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPARgamma by SPA
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 535.47, ALogP 6.58, HBA 5, HBD 1, PSA 63.99, QED 0.29
Compound (SMILES): O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cccc(F)c1
InChIKey: GULUFDCOGAXLEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on Gal4/PPAR-gamma-LBD construct transactivation in Huh7 cells
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 417.46, ALogP 4.68, HBA 5, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): CC(/C=C/[C@@H]1CCCN1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: MNVPYFNLMYKEKF-OXBIILCZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transactivation of RXRalpha in CV1 cells by cotransfection assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 367.53, ALogP 5.59, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ncc(SCc3cccc(C(=O)N4CCOCC4)c3)s2)cc1
InChIKey: HEWAPJQDQSFDKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 482.63, ALogP 4.23, HBA 7, HBD 1, PSA 74.77, QED 0.51
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ncc(SCc3cccc(C(=O)N4CCN(c5ncccn5)CC4)c3)s2)cc1
InChIKey: TVEYRZYFTCQNQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 559.72, ALogP 4.51, HBA 9, HBD 1, PSA 94.56, QED 0.32
Compound (SMILES): N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: AXLGUKYVIDOSAC-ZCYQVOJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 456.98, ALogP 4.93, HBA 3, HBD 2, PSA 75.01, QED 0.45
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CSc3sc(NC(=O)c4ccc(N(C)C)cc4)nc3-c3ccccc3)c2)CC1
InChIKey: CCUMEZRCMJRYHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 599.78, ALogP 5.73, HBA 7, HBD 1, PSA 85.85, QED 0.26
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1
InChIKey: WHFNHDUMWYGJDL-NGNWLLNHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 724.9, ALogP 2.32, HBA 8, HBD 4, PSA 183.32, QED 0.22
Compound (SMILES): Cn1cc(C#N)c2ccccc21
InChIKey: FBAXZPMXGBNBPE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 156.19, ALogP 2.05, HBA 2, HBD 0, PSA 28.72, QED 0.57