lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KAJAOGBVWCYGHZ-JTQLQIEISA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 279.3, ALogP -1.13, HBA 4, HBD 4, PSA 121.52, QED 0.5
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: FOHXFLPXBUAOJM-LIBJPBHASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as substrate PHOME hydrolysis after 1 hr by fluorescence method
Measurement: IC50 = 17230 nM (pChEMBL 4.760000228881836)
Descriptors: MW 480.38, ALogP -0.83, HBA 13, HBD 9, PSA 230.74, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(C(=O)N2CCCC2)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: YXYLXSZMPMFFLH-VXKWHMMOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 552.01, ALogP 3.97, HBA 5, HBD 2, PSA 103.75, QED 0.5
Compound (SMILES): CCCOC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: XOODLPVVNFYOQH-SFTDATJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 540.98, ALogP 4.3, HBA 6, HBD 2, PSA 109.74, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: DMOLKOQHXMCVGA-SFTDATJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 561.04, ALogP 3.5, HBA 6, HBD 2, PSA 117.58, QED 0.44
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OC)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DCTJYWHQVPYTJL-VHXPQNKSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.52, ALogP 5.47, HBA 3, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1ccc(OC)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: MCTCSZBTSDOEPC-QPLCGJKRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.57, ALogP 6.25, HBA 3, HBD 0, PSA 43.37, QED 0.4
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1ccc(OCCF)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: UAWFERYGESEGBH-RQZHXJHFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.59, ALogP 6.59, HBA 3, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): CCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DZYODCFQFVLDCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by EIA
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 362.49, ALogP 5.46, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): CCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QQERLQWDENETQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.55, ALogP 6.24, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCCC[C@H]3OCc3ccccc3)c2s1
InChIKey: CMYADWKCMMXCFY-NZSAHSFTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 414.53, ALogP 3.45, HBA 6, HBD 4, PSA 94.58, QED 0.48
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCCC[C@@H]3OCc3ccccc3)c2s1
InChIKey: CMYADWKCMMXCFY-WDSOQIARSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 414.53, ALogP 3.45, HBA 6, HBD 4, PSA 94.58, QED 0.48
Compound (SMILES): CC1(C)[C@@H]2CC[C@]1(C)[C@@H](NC[C@H](O)c1ccc(O)c3[nH]c(=O)sc13)C2
InChIKey: QAECXSGXRBCERJ-IJNCGLNKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 362.5, ALogP 3.13, HBA 5, HBD 4, PSA 85.35, QED 0.67
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC[C@H](O)c1ccc(O)c3[nH]c(=O)sc13)C2
InChIKey: QAECXSGXRBCERJ-FSTCNJTKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 362.5, ALogP 3.13, HBA 5, HBD 4, PSA 85.35, QED 0.67
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNC3CCCC3C3CCCCC3)c2s1
InChIKey: HYNOMSZTPOUFRQ-PGEKIEPBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.52, ALogP 3.67, HBA 5, HBD 4, PSA 85.35, QED 0.64
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1ccnc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: FEADORLLBOLZFS-WMZOPIPTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 413.47, ALogP 1.71, HBA 5, HBD 3, PSA 125.46, QED 0.48
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1cc(N(C)C)nc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: RGPCAYSTONLHJL-HKUYNNGSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.54, ALogP 1.78, HBA 6, HBD 3, PSA 128.7, QED 0.42
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1cccc2ncccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: LOKHFJDMBXIUBG-WMZOPIPTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 413.47, ALogP 1.71, HBA 5, HBD 3, PSA 125.46, QED 0.48
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1cccc2nc(OCCN(C)C)ccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: KXTWXADZJSEYAB-FPOVZHCZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 500.6, ALogP 1.65, HBA 7, HBD 3, PSA 137.93, QED 0.31
Compound (SMILES): Cc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: AQOWGWWWJOBAEL-VWLOTQADSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Binding affinity to cathepsin B in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.57, ALogP 3.68, HBA 6, HBD 2, PSA 110.8, QED 0.39
Compound (SMILES): Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: AHCLHJFPKBHMDV-SVBPBHIXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Binding affinity to cathepsin B in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 601.7, ALogP 3.32, HBA 7, HBD 5, PSA 172.7, QED 0.08
Compound (SMILES): Cc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: ZDNOFEXGJCMHBV-QFIPXVFZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Binding affinity to cathepsin B in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 468.55, ALogP 3.49, HBA 6, HBD 2, PSA 110.8, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(C)cccc1C
InChIKey: JEVSEWLAYFRUAI-NSOVKSMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Binding affinity to cathepsin B in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 573.65, ALogP 2.33, HBA 7, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)COC(=O)c1c(C)cccc1C
InChIKey: CBTUHYUJRKOQPI-DTXPUJKBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Binding affinity to cathepsin B in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 672.78, ALogP 1.96, HBA 8, HBD 7, PSA 212.8, QED 0.05
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(-c4ccccc4)cc3)c2c1
InChIKey: YIBHNWMURVCPKH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src S345C mutant by radioactive phosphotransfer assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 366.42, ALogP 5.16, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)C)cc3)c2c1
InChIKey: BYQMDIJRGOGGRS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src S345C mutant by radioactive phosphotransfer assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 332.41, ALogP 4.62, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc4ccccc4c3)c2c1
InChIKey: FHVUDXWQGAWJQR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src S345C mutant by radioactive phosphotransfer assay
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 340.39, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc4ccccc34)c2c1
InChIKey: KQICINWXQDDNKT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src S345C mutant by radioactive phosphotransfer assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 340.39, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(NCc3cccc4ccccc34)c2c1
InChIKey: OPNZCZSYINPPOH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src S345C mutant by radioactive phosphotransfer assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 354.41, ALogP 4.52, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC2CC2)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: VQWDOJFHEGVRDZ-VXKWHMMOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 508.98, ALogP 4.17, HBA 5, HBD 2, PSA 83.44, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CCF)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: ZPDSAWYSHUBVEN-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 500.93, ALogP 3.72, HBA 5, HBD 2, PSA 83.44, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(Cc2ccncc2)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: OOXBKWWZPJXELZ-ZEQRLZLVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 546, ALogP 4.35, HBA 6, HBD 2, PSA 96.33, QED 0.36
Compound (SMILES): COCCN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: XHRMHMSJMTYMOL-SFTDATJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 512.97, ALogP 3.4, HBA 6, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCF)=C(c2ccccc2)c2ccccc2)cc1
InChIKey: SSBQMMDAHOFKNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.48, ALogP 5.41, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNC3CCCCC3C3CCCCC3)c2s1
InChIKey: XEDUTQMPNJLZKT-PVARCSIZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.55, ALogP 4.06, HBA 5, HBD 4, PSA 85.35, QED 0.62
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNC3CCN(CCN4CCCCCC4)CC3)c2s1
InChIKey: IOLKJYXGPMBTTR-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 434.61, ALogP 2.26, HBA 7, HBD 4, PSA 91.83, QED 0.53
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOc3ccccc3)c2s1
InChIKey: VKYOCXZBBBZGFZ-AWEZNQCLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 346.41, ALogP 2, HBA 6, HBD 4, PSA 94.58, QED 0.49
Compound (SMILES): CN(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)c1ccccc1
InChIKey: FFXDJXODGVHMNL-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 373.48, ALogP 2.44, HBA 6, HBD 4, PSA 88.59, QED 0.46
Compound (SMILES): O=C(NC1CCCCC1)[C@H](Cc1ccccc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: SUXKIELLNMHZFG-ICSRJNTNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 455.58, ALogP 2.98, HBA 6, HBD 5, PSA 114.45, QED 0.36
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1cncc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: MBDJAEAEBLABLR-HKUYNNGSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 413.47, ALogP 1.71, HBA 5, HBD 3, PSA 125.46, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(NCCc3ccccc3)c2c1
InChIKey: QEZUBDRQWSEEDR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src S345C mutant by radioactive phosphotransfer assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 318.38, ALogP 3.41, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)(C)C)cc3)c2c1
InChIKey: MMMUOKVULHGIGH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src in by radioactive phosphotransfer assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 348.45, ALogP 5.02, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(Cc2cccs2)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: ADEJRCDYIZQEHV-GOTSBHOMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 551.04, ALogP 5.02, HBA 6, HBD 2, PSA 83.44, QED 0.34
Compound (SMILES): N#CCN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: ZUVHCCJTKFGFNF-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 493.93, ALogP 3.28, HBA 6, HBD 2, PSA 107.23, QED 0.51
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: DRIMKHAQRFSRMF-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 533.97, ALogP 2.11, HBA 7, HBD 2, PSA 130.47, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PKCJWAYWEDTWNN-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 548, ALogP 2.5, HBA 7, HBD 2, PSA 130.47, QED 0.47
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSc3ccc(Cl)cc3)c2s1
InChIKey: BZWPLBUXCWTALE-AWEZNQCLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 396.92, ALogP 3.36, HBA 6, HBD 4, PSA 85.35, QED 0.36
Compound (SMILES): CCCCN(CCCC)CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: FKHHNYBABVOFCO-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 381.54, ALogP 2.82, HBA 6, HBD 4, PSA 88.59, QED 0.42
Compound (SMILES): CO[C@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1O
InChIKey: MKYLOMHWHWEFCT-AJNGGQMLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.34, ALogP 1.4, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIKey: QUIJNHUBAXPXFS-XDFJSJKPSA-N
Target: Putative uncharacterized protein atpE (SINGLE PROTEIN), Mycolicibacterium smegmatis
UniProt: Q5TIX5
Assay: Inhibition of Mycobacterium smegmatis ATCC 607 ATP synthase subunit c-mediated ATP synthesis after 60 mins by luminometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 555.52, ALogP 7.13, HBA 4, HBD 1, PSA 45.59, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIKey: HWPYUPWTOCBEEU-NXVHGZMRSA-N
Target: G-protein coupled receptor Mth (SINGLE PROTEIN), Drosophila melanogaster
UniProt: O97148
Assay: Inhibition of Drosophila melanogaster Mth ectodomain transfected into human HEK cells assessed as inhibition of N-Stunted-induced Mth signaling
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 3338.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: FXAWKMWGHXDCRB-SQXKEDFGSA-N
Target: G-protein coupled receptor Mth (SINGLE PROTEIN), Drosophila melanogaster
UniProt: O97148
Assay: Inhibition of Drosophila melanogaster Mth ectodomain transfected into human HEK cells assessed as inhibition of N-Stunted-induced Mth signaling
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 3146.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O
InChIKey: XVJYSCYRVTVKMN-SFNZVXLTSA-N
Target: G-protein coupled receptor Mth (SINGLE PROTEIN), Drosophila melanogaster
UniProt: O97148
Assay: Binding affinity to Drosophila melanogaster Mth ectodomain
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 3150.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)[C@@H](C)CC
InChIKey: XFKGOXLPWBQGRF-JOHFBDFWSA-N
Target: G-protein coupled receptor Mth (SINGLE PROTEIN), Drosophila melanogaster
UniProt: O97148
Assay: Binding affinity to Drosophila melanogaster Mth ectodomain
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 3328.88
Compound (SMILES): C[C@H](CCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIKey: MWGRRKDIJLJLMO-OSYKULTDSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 302.37, ALogP 1.45, HBA 5, HBD 3, PSA 96.22, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: DVMCMTVFXINJGW-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 519.91, ALogP 3.42, HBA 6, HBD 2, PSA 96.33, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H]1CNC[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: FTQZLCSFOJPPMA-HOTGVXAUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 455.88, ALogP 2.44, HBA 6, HBD 3, PSA 105.12, QED 0.55
Compound (SMILES): CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: IIBIFVJQAPYTPR-OALUTQOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.96, ALogP 3.56, HBA 6, HBD 2, PSA 96.33, QED 0.54
Compound (SMILES): COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PDKKUZJALFQAFX-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 513.91, ALogP 2.92, HBA 7, HBD 2, PSA 122.63, QED 0.54
Compound (SMILES): C[C@]1(Cc2ccc(Br)cc2)NC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
InChIKey: FXUMGHSXHJBQLB-QGZVFWFLSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Binding affinity to LFA1
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.11, ALogP 4.81, HBA 2, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)c1cccs1
InChIKey: SXGJFIPAMGMMDP-OYKVQYDMSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1 by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 537.42, ALogP 4.04, HBA 6, HBD 5, PSA 135.96, QED 0.26
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)/C=C/c1ccco1)C2)C(=O)O)c1cccs1
InChIKey: WHGBQVUQKROPLI-QWNKOJSDSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.43, ALogP 3.86, HBA 6, HBD 3, PSA 128.95, QED 0.36
Compound (SMILES): COn1c(-c2ccccc2)nc2ncccc21
InChIKey: AVZBIBUNRUCCQS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 928000 nM (pChEMBL 3.0299999713897705)
Descriptors: MW 225.25, ALogP 2.16, HBA 4, HBD 0, PSA 39.94, QED 0.67
Compound (SMILES): Nc1nc2cc(Cl)ccc2n1CCCO
InChIKey: NSMVCZCLMLZSOB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 770000 nM (pChEMBL 3.109999895095825)
Descriptors: MW 225.68, ALogP 1.65, HBA 4, HBD 2, PSA 64.07, QED 0.84
Compound (SMILES): Clc1cccc(-c2cnc3ncccn23)c1
InChIKey: DDMDGWLZYYJYNR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 862000 nM (pChEMBL 3.059999942779541)
Descriptors: MW 229.67, ALogP 3.05, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): c1cnc2ncc(-c3ccncc3)n2c1
InChIKey: GUXIYQWCRMHBNY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 1008000 nM (pChEMBL 3)
Descriptors: MW 196.21, ALogP 1.79, HBA 4, HBD 0, PSA 43.08, QED 0.6
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccccc3Br)cc2c1
InChIKey: AEOXYENOHINSQF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in BTI insect cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 315.17, ALogP 4.53, HBA 2, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): Cc1cc(Br)c2oc(=O)c(-c3ccccc3)cc2c1
InChIKey: TYLXEMSZGAPZTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in BTI insect cells
Measurement: IC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 315.17, ALogP 4.53, HBA 2, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): CN1CCN(CC(=O)N/N=C/c2ccccc2O)CC1
InChIKey: JPBCJCBFGXBBQY-XNTDXEJSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human HL60 cell death after 72 hrs by MTS/PMS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.34, ALogP 0.09, HBA 5, HBD 2, PSA 68.17, QED 0.6
Compound (SMILES): C/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: USXHSONNNDIRCZ-APQPDGGLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human HL60 cell death after 72 hrs by MTS/PMS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.37, ALogP 0.93, HBA 4, HBD 1, PSA 47.94, QED 0.64
Compound (SMILES): NNC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: HPORNZWVEBQIOT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human HL60 cell death after 72 hrs by MTS/PMS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.33, ALogP -0.21, HBA 4, HBD 2, PSA 61.6, QED 0.44
Compound (SMILES): CCOC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: CGEGJBMEYWWPNX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human HL60 cell death after 72 hrs by MTS/PMS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.35, ALogP 1.37, HBA 4, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CCOC(=O)CN1CCNCC1
InChIKey: MTFCXMJOGMHYAE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human HL60 cell death after 72 hrs by MTS/PMS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 172.23, ALogP -0.55, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O
InChIKey: ZQEBQGAAWMOMAI-ZETCQYMHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 215.25, ALogP 1.47, HBA 3, HBD 1, PSA 66.84, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: IEKILHBGPALSCL-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 537.9, ALogP 3.71, HBA 6, HBD 2, PSA 96.33, QED 0.47
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc3[nH]ccc3c2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: UCWMRADCFYBXOK-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 537.57, ALogP 2.54, HBA 6, HBD 3, PSA 133.37, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1
InChIKey: UGXIJKAHAHUPDN-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 528.56, ALogP 2.07, HBA 7, HBD 2, PSA 126.81, QED 0.48
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccccc1)C2)C(=O)O)c1cccs1
InChIKey: DIRSGZLYFCLEDL-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 546.43, ALogP 3.87, HBA 5, HBD 3, PSA 115.81, QED 0.42
Compound (SMILES): Cc1ccccc1C(=O)N1CCc2c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c3cccs3)C(=O)O)c2Cl)C1
InChIKey: GUXYQKMGUHCFDG-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 560.46, ALogP 4.17, HBA 5, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c4cccs4)C(=O)O)c3Cl)C2)c1
InChIKey: VOAJYNCTUMVQQJ-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 560.46, ALogP 4.17, HBA 5, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c4cccs4)C(=O)O)c3Cl)C2)cc1
InChIKey: UHTHCCFWRKLUOC-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 560.46, ALogP 4.17, HBA 5, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1OC(=O)c1ccccc1)[C@@H]23)OCO5
InChIKey: FPFREWZKIINHID-GWMMUDDPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 505.69
Compound (SMILES): Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccc1
InChIKey: QRGJGKVRTAHIBM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 1403000 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 342.83, ALogP 3.37, HBA 4, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): CN(C(=O)CCCn1c(N)nc2cc(Cl)ccc21)C1CCCCC1
InChIKey: UIWHCBCBZBYNDS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 348.88, ALogP 3.84, HBA 4, HBD 1, PSA 64.15, QED 0.89
Compound (SMILES): CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
InChIKey: DODYWTFDGHLEGL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 193000 nM (pChEMBL 3.7100000381469727)
Descriptors: MW 294.79, ALogP 2.58, HBA 4, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): COc1ccc(-c2cc3cc(C)cc(Br)c3oc2=O)cc1
InChIKey: QMFYGKBIXCRXNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in BTI insect cells
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 345.19, ALogP 4.54, HBA 3, HBD 0, PSA 39.44, QED 0.64
Compound (SMILES): COc1cc(OC)cc(-c2cc3cc(C)cc(Br)c3oc2=O)c1
InChIKey: PURLVMATZXIIPN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in BTI insect cells
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.22, ALogP 4.55, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): COc1cc(-c2cc3cc(C)cc(Br)c3oc2=O)cc(OC)c1OC
InChIKey: VWKQTQVNQOYLAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in BTI insect cells
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 405.24, ALogP 4.56, HBA 5, HBD 0, PSA 57.9, QED 0.6
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: VFSUUTYAEQOIMW-YHBQERECSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of Shh pathway in mouse Shh-Light II cells assessed as induction of gli1 expression after 48 hrs by renilla luminescence assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 490.07, ALogP 6.79, HBA 4, HBD 1, PSA 45.23, QED 0.32
Compound (SMILES): c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1
InChIKey: FYBHCRQFSFYWPY-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of Shh in mouse Shh Light2 cells after 30 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.64, ALogP 6.86, HBA 8, HBD 1, PSA 77.33, QED 0.26
Compound (SMILES): O=C(COc1ccccc1)N[C@H]1CON([C@@]2(C(=O)O)CCC(=O)O2)C1=O
InChIKey: BEXUPIKOWKCBRQ-ZBEGNZNMSA-N
Target: Penicillin-binding protein 2x (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P14677
Assay: Inhibition of penicillin-resistant Streptococcus pneumoniae 5204 PBP2x after 60 mins by SDS-PAGE
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.31, ALogP -0.56, HBA 7, HBD 2, PSA 131.47, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1Cl
InChIKey: UMGKBNNIXDCAIE-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 563.01, ALogP 2.72, HBA 7, HBD 2, PSA 126.81, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1F
InChIKey: JORQWQCWRYRBEL-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 546.55, ALogP 2.21, HBA 7, HBD 2, PSA 126.81, QED 0.47
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: SHNQCKIJTHWVIB-OALUTQOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 582.53, ALogP 2.96, HBA 7, HBD 2, PSA 126.81, QED 0.41
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cccc(Cl)c1)C2)C(=O)O)c1cccs1
InChIKey: PBWGNAKIFNSLLR-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 580.88, ALogP 4.52, HBA 5, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)c1cccs1
InChIKey: OSHCCAHIHYVBQE-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 580.88, ALogP 4.52, HBA 5, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O
InChIKey: MGUXSJCFRWRPFY-HNNXBMFYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.74, ALogP 2.99, HBA 4, HBD 3, PSA 112.73, QED 0.62
Compound (SMILES): CC(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O
InChIKey: LFNWSXGKAAHEMT-KRWDZBQOSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 512.78, ALogP 3.16, HBA 4, HBD 3, PSA 115.81, QED 0.55
Compound (SMILES): O=C(O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4)c1ccccc1
InChIKey: DCGOUZFSTUCBET-GUGJDKNPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 391.42, ALogP 2.61, HBA 6, HBD 1, PSA 68.23, QED 0.63
Compound (SMILES): CC(=O)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1OC(=O)c1ccccc1)[C@@H]23)OCO5
InChIKey: CWFZBOLWWVLFLC-CJRSTVEYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 433.46, ALogP 3.18, HBA 7, HBD 0, PSA 74.3, QED 0.54
Compound (SMILES): CC(C)N(c1ccccc1N1CCN(C)CC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZIDUFCMUGIDNLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 2191 nM (pChEMBL 5.659999847412109)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCCC1CCNC1
InChIKey: SVYBIOOQQZRSEQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 444000 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 349.87, ALogP 2.17, HBA 5, HBD 3, PSA 84.97, QED 0.71
Compound (SMILES): Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
InChIKey: XDDCAOMGFLTNDR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 426000 nM (pChEMBL 3.369999885559082)
Descriptors: MW 343.82, ALogP 2.76, HBA 5, HBD 2, PSA 85.83, QED 0.72
Compound (SMILES): Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CCCCC1
InChIKey: JHBRHRSPHWUPGK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 348.88, ALogP 3.75, HBA 4, HBD 2, PSA 72.94, QED 0.83
Compound (SMILES): CN1CCC(NC(=O)CCCn2c(N)nc3cc(Cl)ccc32)CC1
InChIKey: WCPKOJUODFAWNB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 325000 nM (pChEMBL 3.490000009536743)
Descriptors: MW 349.87, ALogP 2.26, HBA 5, HBD 2, PSA 76.18, QED 0.87
Compound (SMILES): Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
InChIKey: AHNGNPKUTAWEGW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 2854000 nM (pChEMBL 2.5399999618530273)
Descriptors: MW 306.8, ALogP 2.58, HBA 4, HBD 2, PSA 72.94, QED 0.86
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: BVVFOLSZMQVDKV-KXQIQQEYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at luciferase-fused ERalpha in human HEK293 cells expressing eYFP assessed as reduction of E2-induced estrogenic activity after 2 hrs by BRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 525.82, ALogP 7.99, HBA 3, HBD 2, PSA 60.77, QED 0.24
Compound (SMILES): O=C(O)/C=C/c1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1
InChIKey: IBSQBBOGPJGCFE-PJQLUOCWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human wild type ERalpha expressed in HEK293T cells co-expressing ERE assessed as inhibition of estradiol-induced transactivation by luciferase reporter gene assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 527.64, ALogP 6.47, HBA 6, HBD 2, PSA 87.07, QED 0.19
Compound (SMILES): COc1ccc(CS[C@@H]2C/C(=N/OCc3ccccc3)C[C@H]3Oc4c(Br)c(OCC5CC5)cc5c4[C@]32C[C@@H](CO)NC5)cc1
InChIKey: WOAYDXMBHOUEQZ-GJEPMKPZSA-N
Target: Cdc42 protein (SINGLE PROTEIN), Xenopus laevis
UniProt: Q9DDV6
Assay: Inhibition of CDC42-mediated actin polymerization in PIP2-stimulated Xenopus laevis egg extract after 6 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 679.68, ALogP 6.77, HBA 8, HBD 2, PSA 81.54, QED 0.22
Compound (SMILES): CO/N=C1\C[C@H]2Oc3c(Br)c(OCC4CC4)cc4c3[C@@]2(C[C@@H](CO)NC4)[C@H](SCc2ccc(OC)cc2)C1
InChIKey: IKGMLEFAZJXZJE-YTQGRRGHSA-N
Target: Cdc42 protein (SINGLE PROTEIN), Xenopus laevis
UniProt: Q9DDV6
Assay: Inhibition of CDC42-mediated actin polymerization in PIP2-stimulated Xenopus laevis egg extract after 6 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 603.58, ALogP 5.2, HBA 8, HBD 2, PSA 81.54, QED 0.38
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIKey: WRGQSWVCFNIUNZ-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonist activity at LPA2 receptor (unknown origin) expressed in MEF cells assessed as increase in intracellular calcium level measured every 3.42 secs for 70 secs by Fura-2-AM dye based fluorescence assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.53, ALogP 5.04, HBA 5, HBD 3, PSA 113.29, QED 0.11
Compound (SMILES): CSCCc1c(-c2cccnc2)nn(-c2ccc(Cl)c(Cl)c2)c1OCCCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BOIWFQJWKKPATQ-SANMLTNESA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincubated for 5 mins followed by protein addition measured over 20 mins by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 612.58, ALogP 5.52, HBA 7, HBD 2, PSA 112.13, QED 0.18
Compound (SMILES): NC(=O)c1sc2c([N+](=O)[O-])cc(SC(F)(F)F)cc2[n+]1[O-]
InChIKey: IRJROIRFULTGIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.28, ALogP 2.15, HBA 6, HBD 1, PSA 113.17, QED 0.3
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WYZHADXHLSYSTM-PMRPOPMISA-N
Target: Segment polarity protein dishevelled homolog DVL-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14641
Assay: Binding affinity at Dvl2 PDZ domain after 15 mins by fluorescence polarization assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1072.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UFUARTAOWVUIOS-PAUUNSECSA-N
Target: Segment polarity protein dishevelled homolog DVL-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14641
Assay: Binding affinity at Dvl2 PDZ domain after 15 mins by fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1082.18