lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCCOC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@H]2C)cc1OC
InChIKey: MTEFMHRNQACAJD-MIAKESKMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 477.55, ALogP 2.52, HBA 8, HBD 1, PSA 111.6, QED 0.33
Compound (SMILES): CC[C@@H]1CCCC[C@@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCOc1ccc(OC)c(OC)c1
InChIKey: BWKIIBGRIIEXEZ-FXABVQRQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 491.58, ALogP 2.91, HBA 8, HBD 1, PSA 111.6, QED 0.3
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@H]2C)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: GESFSDKPJMZHMK-BWOAWPSSSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 680.84, ALogP 4.52, HBA 10, HBD 1, PSA 124.07, QED 0.23
Compound (SMILES): CC[C@@H]1CCCC[C@@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: JLRDMSUQFUWACS-XACWCOMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 639.74, ALogP 4.67, HBA 9, HBD 2, PSA 148.9, QED 0.22
Compound (SMILES): CC[C@H]1CCCC[C@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: JLRDMSUQFUWACS-RORDBKJESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 639.74, ALogP 4.67, HBA 9, HBD 2, PSA 148.9, QED 0.22
Compound (SMILES): CC[C@@H]1CCCC[C@@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1
InChIKey: LNUPCOUTUZFNRK-FHBSPUQQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 694.87, ALogP 4.91, HBA 10, HBD 1, PSA 124.07, QED 0.2
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@H]2CO)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: BMHHSAHMWBFZQC-XHVASCMLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 641.71, ALogP 3.25, HBA 10, HBD 3, PSA 169.13, QED 0.2
Compound (SMILES): CCC(C)N(C)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
InChIKey: ASFLYNMYGAYKON-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 353.85, ALogP 4.82, HBA 3, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CC(C)CN(C)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
InChIKey: GOBUESNOBAYPOA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 6.98 nM (pChEMBL 8.15999984741211)
Descriptors: MW 353.85, ALogP 4.68, HBA 3, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CC(C)N(C)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
InChIKey: BTCQTMCIFKWWQJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 339.83, ALogP 4.43, HBA 3, HBD 0, PSA 46.09, QED 0.71
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
InChIKey: ODVRFOGSLSTEJU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 452.04, ALogP 7.55, HBA 3, HBD 0, PSA 46.09, QED 0.27
Compound (SMILES): O=C(c1nc(-c2ccccc2Cl)c2ccccc2n1)N1CCCCC1
InChIKey: CQPUFANZUQNBIN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 351.84, ALogP 4.58, HBA 3, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): O=C(c1nc(-c2ccccc2Cl)c2ccccc2n1)N1CCCCCC1
InChIKey: FPHLERSEOUPBDL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 8.77 nM (pChEMBL 8.0600004196167)
Descriptors: MW 365.86, ALogP 4.97, HBA 3, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): CCC(C)N(C)C(=O)c1nc(-c2ccc(Cl)cc2)c2ccccc2n1
InChIKey: WFZDCLVGIXNMEP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 353.85, ALogP 4.82, HBA 3, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CC(C)CN(C)C(=O)c1nc(-c2ccc(Cl)cc2)c2ccccc2n1
InChIKey: QHARLLLAWPVOBG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 353.85, ALogP 4.68, HBA 3, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CC(C)N(C)C(=O)c1nc(-c2ccc(Cl)cc2)c2ccccc2n1
InChIKey: AZJASHCESXNMHV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.83, ALogP 4.43, HBA 3, HBD 0, PSA 46.09, QED 0.71
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1nc(-c2ccc(Cl)cc2)c2ccccc2n1
InChIKey: CEQHDDPBVKJYNX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 452.04, ALogP 7.55, HBA 3, HBD 0, PSA 46.09, QED 0.27
Compound (SMILES): O=C(c1nc(-c2ccc(Cl)cc2)c2ccccc2n1)N1CCCC1
InChIKey: TZHFZITWBDWKTQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 337.81, ALogP 4.19, HBA 3, HBD 0, PSA 46.09, QED 0.7
Compound (SMILES): O=C(c1nc(-c2ccc(Cl)cc2)c2ccccc2n1)N1CCCCC1
InChIKey: GHOZMJIIOHPEBE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 351.84, ALogP 4.58, HBA 3, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): O=C(c1nc(-c2ccc(Cl)cc2)c2ccccc2n1)N1CCCCCC1
InChIKey: AECKUTXMLTXBIO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 365.86, ALogP 4.97, HBA 3, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1nc(-c2ccc(Cl)cc2)c2cc(Cl)ccc2n1
InChIKey: OYDXPAWOCQKEHW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 486.49, ALogP 8.21, HBA 3, HBD 0, PSA 46.09, QED 0.24
Compound (SMILES): CC[C@H](C)N(C)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: HYTRGVCHLINHFI-AWEZNQCLSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 6.09 nM (pChEMBL 8.210000038146973)
Descriptors: MW 319.41, ALogP 4.17, HBA 3, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): CC[C@@H](C)N(C)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: HYTRGVCHLINHFI-CQSZACIVSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 319.41, ALogP 4.17, HBA 3, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): CC[C@H](C)N(C)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
InChIKey: ASFLYNMYGAYKON-ZDUSSCGKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 353.85, ALogP 4.82, HBA 3, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CC[C@@H](C)N(C)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
InChIKey: ASFLYNMYGAYKON-CYBMUJFWSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 353.85, ALogP 4.82, HBA 3, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CC[C@H](C)N(C)C(=O)c1nc(-c2ccc(Cl)cc2)c2ccccc2n1
InChIKey: WFZDCLVGIXNMEP-ZDUSSCGKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 353.85, ALogP 4.82, HBA 3, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CC[C@@H](C)N(C)C(=O)c1nc(-c2ccc(Cl)cc2)c2ccccc2n1
InChIKey: WFZDCLVGIXNMEP-CYBMUJFWSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 353.85, ALogP 4.82, HBA 3, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
InChIKey: CXVGEDCSTKKODG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.31, ALogP 1.88, HBA 5, HBD 2, PSA 100.9, QED 0.66
Compound (SMILES): Nc1ccc(C(=O)O)cc1S(=O)(=O)c1cc(C(=O)O)ccc1N
InChIKey: RWIMXESREAVUOA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant phosphatase activity of Cdc25B catalytic domain expressed in Escherichia coli BL21(DE3) using OMFP as substrate by spectrofluorimetric analysis
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.33, ALogP 1.08, HBA 6, HBD 4, PSA 160.78, QED 0.6
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N(C)N(C)C3=O)CC1
InChIKey: YRRXPZLVVWQIKV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.66, ALogP 2.57, HBA 6, HBD 2, PSA 105.3, QED 0.6
Compound (SMILES): CCN1C(=O)C2(CCCN(C3CCN(C(=O)c4c(NC(=O)NC)sc5ccccc45)CC3)C2)C(=O)N1CC
InChIKey: LFFPVGSCIPBJQU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 540.69, ALogP 2.97, HBA 6, HBD 2, PSA 105.3, QED 0.57
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCN2C3=O)CC1
InChIKey: ZLLJJIVOFQWDEI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 538.67, ALogP 2.72, HBA 6, HBD 2, PSA 105.3, QED 0.58
Compound (SMILES): CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1
InChIKey: GWNRGMWHAPNAQI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 538.67, ALogP 2.72, HBA 6, HBD 2, PSA 105.3, QED 0.59
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1
InChIKey: GHIUZGQVZZUQQY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 552.7, ALogP 3.11, HBA 6, HBD 2, PSA 105.3, QED 0.57
Compound (SMILES): CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCCN2C3=O)CC1
InChIKey: XHVXUSXLRJSXRC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 552.7, ALogP 3.11, HBA 6, HBD 2, PSA 105.3, QED 0.57
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCCN2C3=O)CC1
InChIKey: OMRLEPYMEROINB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 566.73, ALogP 3.5, HBA 6, HBD 2, PSA 105.3, QED 0.55
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCCCN2C3=O)CC1
InChIKey: UIBYPQRXDJIVDV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 580.76, ALogP 3.89, HBA 6, HBD 2, PSA 105.3, QED 0.53
Compound (SMILES): OC(CSc1ccc2ccccc2c1)C(O)Cn1c2ccccc2c2ccccc21
InChIKey: RIYSVVFJTIFQHK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 413.54, ALogP 5.46, HBA 4, HBD 2, PSA 45.39, QED 0.36
Compound (SMILES): OC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21
InChIKey: UXQNXMYBZRBGRN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.49, ALogP 5.96, HBA 3, HBD 1, PSA 30.09, QED 0.4
Compound (SMILES): OC(CSc1ccc2ccccc2c1)CSc1ccc2ccccc2c1
InChIKey: QWTWBMRYTDIFDV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.55, ALogP 6.24, HBA 3, HBD 1, PSA 20.23, QED 0.4
Compound (SMILES): OC(CCn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21
InChIKey: CDMWFSVDIMSKDS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.51, ALogP 6.35, HBA 3, HBD 1, PSA 30.09, QED 0.36
Compound (SMILES): OC(Cn1c2ccccc2c2ccccc21)C(O)Cn1c2ccccc2c2ccccc21
InChIKey: JFZFGPGRUNJFHN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.51, ALogP 5.32, HBA 4, HBD 2, PSA 50.32, QED 0.4
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N)sc2c1
InChIKey: AKIPCTAHXSDOJW-XZOQPEGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 553.71, ALogP 4.33, HBA 9, HBD 3, PSA 130.67, QED 0.25
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncsc2c1
InChIKey: REFJKRWNHNILNV-BJKOFHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 538.7, ALogP 4.75, HBA 8, HBD 2, PSA 104.65, QED 0.29
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1cccnc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncsc2c1
InChIKey: AFUJORLTHMNOKI-XZOQPEGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 539.68, ALogP 4.14, HBA 9, HBD 2, PSA 117.54, QED 0.29
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N3CCCC3)oc2c1
InChIKey: LVCRRGONEHSFIT-RRPNLBNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 591.73, ALogP 4.88, HBA 9, HBD 2, PSA 121.03, QED 0.24
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N(C)C)oc2c1
InChIKey: YARFTVQMCHDCQY-LOSJGSFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 565.7, ALogP 4.35, HBA 9, HBD 2, PSA 121.03, QED 0.26
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N3CCOCC3)oc2c1
InChIKey: YJLFMPGHIVLBOD-RRPNLBNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 607.73, ALogP 4.12, HBA 10, HBD 2, PSA 130.26, QED 0.24
Compound (SMILES): CCN(C)c1nc2ccc(C(=O)N(CCN3CCCC3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: JVUSBRIMSCDKMU-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 620.78, ALogP 4.18, HBA 10, HBD 2, PSA 124.27, QED 0.21
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(CCN1CCCC1)C(=O)c1ccc2nc(N3CCCC3)oc2c1)OCc1cncs1
InChIKey: FVLSAYPPCYXSQP-URLMMPGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 632.79, ALogP 4.32, HBA 10, HBD 2, PSA 124.27, QED 0.22
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N3CCN(C)CC3)oc2c1
InChIKey: OCHINVHFVKJXGW-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 620.78, ALogP 4.03, HBA 10, HBD 2, PSA 124.27, QED 0.24
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(NCCN(C)C)oc2c1
InChIKey: GUUNMYDKORYEGX-RRPNLBNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 608.77, ALogP 4.25, HBA 10, HBD 3, PSA 133.06, QED 0.18
Compound (SMILES): CN(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N3CCCC3)oc2c1
InChIKey: UKVVUPPPZVSRBB-RRPNLBNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 606.75, ALogP 3.79, HBA 10, HBD 2, PSA 124.27, QED 0.23
Compound (SMILES): CCN(C)c1nc2ccc(C(=O)N(C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: PPKRNTJCUJJRGN-XZOQPEGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 537.64, ALogP 3.71, HBA 9, HBD 2, PSA 121.03, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(CCN1CCOCC1)C(=O)c1ccc2nc(N3CCCC3)oc2c1)OCc1cncs1
InChIKey: RCDVRXHRLWGUQK-URLMMPGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 648.79, ALogP 3.56, HBA 11, HBD 2, PSA 133.5, QED 0.22
Compound (SMILES): Nc1ncc(Br)c2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIKey: PDMBCGAGDFHPGP-ONOSFVFSSA-N
Target: S-adenosylhomocysteine hydrolase-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43865
Assay: Inhibition of S-adenosylhomocysteine hydrolase (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 341.17, ALogP -0.03, HBA 7, HBD 4, PSA 117.42, QED 0.57
Compound (SMILES): COC(=O)Nc1nc2ccc(C(O)c3ccccc3)cc2[nH]1
InChIKey: IIQKUGXEGMZCLE-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 297.31, ALogP 2.82, HBA 4, HBD 3, PSA 87.24, QED 0.69
Compound (SMILES): O=C(c1ccccc1)c1ccc2nc(NCCO)[nH]c2c1
InChIKey: OUPUXLYNLNTIEQ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 281.32, ALogP 2.2, HBA 4, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): O=C(c1ccccc1)c1ccc2nc(NCCC3CCCNC3)[nH]c2c1
InChIKey: IFAQXWLODPYNQB-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 348.45, ALogP 3.6, HBA 4, HBD 3, PSA 69.81, QED 0.6
Compound (SMILES): NCCCCNC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: VCEUQTKYYDRYLK-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.41, ALogP 2.65, HBA 4, HBD 4, PSA 112.9, QED 0.39
Compound (SMILES): O=C(NCCCCO)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: OKORFLOXJGGALE-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.39, ALogP 2.69, HBA 4, HBD 4, PSA 107.11, QED 0.39
Compound (SMILES): O=C(NCCC1CCNCC1)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: RMKJKBCWXWSHSS-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.48, ALogP 3.31, HBA 4, HBD 4, PSA 98.91, QED 0.48
Compound (SMILES): O=C(NCCC1CCCNC1)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: GKDGNKRGOJPYMM-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.48, ALogP 3.31, HBA 4, HBD 4, PSA 98.91, QED 0.48
Compound (SMILES): NCCC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: LSPQVFVCYDZDQE-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 308.34, ALogP 2.08, HBA 4, HBD 3, PSA 100.87, QED 0.63
Compound (SMILES): NCCCC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: RXXOUJSZJGEVMQ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 322.37, ALogP 2.47, HBA 4, HBD 3, PSA 100.87, QED 0.61
Compound (SMILES): NCCCCCCC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: MKFVVUBNSTXUMS-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.45, ALogP 3.64, HBA 4, HBD 3, PSA 100.87, QED 0.4
Compound (SMILES): O=C(CC1CCNCC1)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: LLTWNELXMPLGRY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.43, ALogP 3.12, HBA 4, HBD 3, PSA 86.88, QED 0.61
Compound (SMILES): O=C(CCC1CCNCC1)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: HGGHIDZPXFDVHQ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 376.46, ALogP 3.51, HBA 4, HBD 3, PSA 86.88, QED 0.57
Compound (SMILES): O=C(CCCC1CCNCC1)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: WSEYSBBMEPSFFS-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 390.49, ALogP 3.9, HBA 4, HBD 3, PSA 86.88, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1ccc2nc(NC(=O)[C@@H]3CCCN3)[nH]c2c1
InChIKey: CPZWFWYVWXRKRC-HNNXBMFYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.38, ALogP 2.48, HBA 4, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: APSHOHPNMLTTHF-SFHVURJKSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 400.44, ALogP 3.01, HBA 5, HBD 4, PSA 121.1, QED 0.37
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: PVSBGVGBSNWQFY-HNNXBMFYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 374.4, ALogP 2.03, HBA 5, HBD 4, PSA 129.55, QED 0.38
Compound (SMILES): CN1CCC(Cn2c(N)nc3ccc(C(=O)c4ccccc4)cc32)CC1
InChIKey: UEIXDHLIWSLJIM-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.45, ALogP 3.19, HBA 5, HBD 1, PSA 64.15, QED 0.74
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CCC1CCNCC1
InChIKey: KHDLQXMKXHDGOV-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.45, ALogP 3.24, HBA 5, HBD 2, PSA 72.94, QED 0.69
Compound (SMILES): CN1CCC(CCn2c(N)nc3ccc(C(=O)c4ccccc4)cc32)CC1
InChIKey: DDJLRXRKPYHDBP-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 362.48, ALogP 3.58, HBA 5, HBD 1, PSA 64.15, QED 0.7
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1C[C@H]1CCCN1
InChIKey: TYMQXMKYIBDFQI-OAHLLOKOSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.4, ALogP 2.6, HBA 5, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1C[C@@H]1CCCN1
InChIKey: TYMQXMKYIBDFQI-HNNXBMFYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 320.4, ALogP 2.6, HBA 5, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1
InChIKey: QEODWPGJXCSBCR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by malachite green reagent assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.37, ALogP 3.28, HBA 6, HBD 3, PSA 125.79, QED 0.43
Compound (SMILES): CCCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1
InChIKey: LZUVYNLKKXOOOT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by malachite green reagent assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458.4, ALogP 3.67, HBA 6, HBD 3, PSA 125.79, QED 0.4
Compound (SMILES): CC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1
InChIKey: UYBAOGSSQQTAHD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by malachite green reagent assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 458.4, ALogP 3.67, HBA 6, HBD 3, PSA 125.79, QED 0.42
Compound (SMILES): CC[C@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: JRMZFWBHWGXMJV-TZIWHRDSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.45, ALogP 4.06, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCC(C)(C)[C@@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: KRYUIRYOZARVOP-ZJSXRUAMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 393.53, ALogP 5.08, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)ncn2)ccc1O
InChIKey: KQAZJJDYMCKICI-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) fibril formation after 1 hr by ThT spectrofluorometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 376.41, ALogP 4.25, HBA 6, HBD 2, PSA 84.7, QED 0.67
Compound (SMILES): COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(O)c3)ncn2)cc1O
InChIKey: CSUGSZLKKUHSNP-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) fibril formation after 1 hr by ThT spectrofluorometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.41, ALogP 4.25, HBA 6, HBD 2, PSA 84.7, QED 0.67
Compound (SMILES): CN(C)c1cc(/C=C/c2cc(/C=C/c3ccc(O)c(N(C)C)c3)ncn2)ccc1O
InChIKey: XKMKSONISLTTHV-NXZHAISVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) fibril formation after 1 hr by ThT spectrofluorometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 402.5, ALogP 4.36, HBA 6, HBD 2, PSA 72.72, QED 0.64
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)c(O)c3)ncn2)cc1O
InChIKey: GOHLOPDTNXVREY-NXZHAISVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) fibril formation after 1 hr by ThT spectrofluorometric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 402.5, ALogP 4.36, HBA 6, HBD 2, PSA 72.72, QED 0.64
Compound (SMILES): COc1nc(/C=C/c2ccc(N(C)C)c(O)c2)cc(/C=C/c2ccc(N(C)C)c(O)c2)n1
InChIKey: HWRYPZRILIVNCE-JMQWPVDRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) fibril formation after 1 hr by ThT spectrofluorometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.52, ALogP 4.37, HBA 7, HBD 2, PSA 81.95, QED 0.57
Compound (SMILES): CSc1nc(/C=C/c2ccc(N(C)C)c(O)c2)cc(/C=C/c2ccc(N(C)C)c(O)c2)n1
InChIKey: BBLIVFWXBMDWRN-JMQWPVDRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) fibril formation after 1 hr by ThT spectrofluorometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.59, ALogP 5.08, HBA 7, HBD 2, PSA 72.72, QED 0.39
Compound (SMILES): O=C(O)c1n[nH]c2c1CC1CC21
InChIKey: CUTZNERBKDMLAP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 164.16, ALogP 0.77, HBA 2, HBD 2, PSA 65.98, QED 0.64
Compound (SMILES): CCC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: CSMSFPLNDIGDBG-GKROBHDKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 206.25, ALogP 1.79, HBA 2, HBD 2, PSA 65.98, QED 0.79
Compound (SMILES): CCC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: CSMSFPLNDIGDBG-VMHSAVOQSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 206.25, ALogP 1.79, HBA 2, HBD 2, PSA 65.98, QED 0.79
Compound (SMILES): CCCC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: HZGMLBXSQLGHIS-BKPPORCPSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 220.27, ALogP 2.18, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): CCCC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: HZGMLBXSQLGHIS-ACLDMZEESA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 220.27, ALogP 2.18, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): CCCCC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: LRSWOBPCCZMIMT-KHQFGBGNSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 234.3, ALogP 2.57, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): CCCCC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: LRSWOBPCCZMIMT-OYNCUSHFSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.3, ALogP 2.57, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): CC(C)[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@@H]21
InChIKey: ZAKPZERPWYRHOO-ARDNSNSESA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.25, ALogP 1.65, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCCCC1
InChIKey: LHQJUHBRBUFOBY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.44, ALogP 3.14, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): O=C(c1ccccc1)c1cccc(OCC(O)CN2CCCCC2)c1
InChIKey: MPTXJQOIMPAXMB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.44, ALogP 3.14, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCOCC1
InChIKey: GAOVJQOWJLABCV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 13370 nM (pChEMBL 4.869999885559082)
Descriptors: MW 341.41, ALogP 1.99, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): Cc1ccccc1N1CCN(CC(O)COc2cccc(C(=O)c3ccccc3)c2)CC1
InChIKey: LWLQRZIVDVWBMW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.55, ALogP 3.79, HBA 5, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): Cc1ccccc1N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1
InChIKey: MVWWYUZPHVDEHS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.55, ALogP 3.79, HBA 5, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): CCCNCC(O)COc1ccccc1C(=O)c1ccc(C)cc1
InChIKey: JASUGYSNIDYMAN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.42, ALogP 2.97, HBA 4, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)cc1
InChIKey: AVKDUSUJEUTFIB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 473.57, ALogP 3.82, HBA 5, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): Cc1ccc(NC(=S)N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)cc1
InChIKey: BQPNIKUFINMHHB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 489.64, ALogP 3.98, HBA 5, HBD 2, PSA 65.04, QED 0.37
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCN(CC(O)COc2ccccc2C(=O)c2ccccc2)CC1
InChIKey: DDFNGYBINAZREK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 594.71, ALogP 3.95, HBA 8, HBD 2, PSA 99.54, QED 0.21
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OWTKXGJQTDOPBT-UPQXCHJVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 625.72, ALogP 4.28, HBA 9, HBD 2, PSA 148.9, QED 0.24
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@@]2(O)CCCC[C@@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OWTKXGJQTDOPBT-MFRRMFKZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 625.72, ALogP 4.28, HBA 9, HBD 2, PSA 148.9, QED 0.24
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@@]2(O)CCCC[C@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OWTKXGJQTDOPBT-NTAIMABESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 625.72, ALogP 4.28, HBA 9, HBD 2, PSA 148.9, QED 0.24
Compound (SMILES): CC[C@H]1CCCC[C@@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: JLRDMSUQFUWACS-HHEUQNFPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 639.74, ALogP 4.67, HBA 9, HBD 2, PSA 148.9, QED 0.22
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BTIIAWONAIJMJO-DBIMRDEKSA-A
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 2078.08
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IQJJQXQZYLOORU-SAMKACTFSA-A
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 2030.98
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn(CCCO[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]6O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]9O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]9OS(=O)(=O)[O-])[C@@H]8OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: CSCMUIFPCMLUMA-QYCNBFTHSA-A
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 2619.57