lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Sc1nc2nc(N)[nH]c(=O)c2[nH]1)C(=O)c1ccccc1
InChIKey: WMRNTHKIMJOGCD-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 315.36, ALogP 1.59, HBA 6, HBD 3, PSA 117.52, QED 0.5
Compound (SMILES): Cc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: DJGMEMUXTWZGIC-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in presence of AMP-CPP
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 165.16, ALogP -0.46, HBA 4, HBD 3, PSA 100.45, QED 0.49
Compound (SMILES): NC1N=C(O)c2nc(CO)cnc2N1
InChIKey: QCNSIKIMRANBNF-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR kinetic method in presence of AMP-CPP
Measurement: Kd = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 195.18, ALogP -1.06, HBA 6, HBD 4, PSA 116.65, QED 0.45
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1c(C)cc(C)cc1C
InChIKey: CPNAKQQSDZNHAN-MDZDMXLPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 280.37, ALogP 4.52, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c3ccccc23)cc1OC
InChIKey: XNGWAHYIPSOQKY-DHZHZOJOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 348.4, ALogP 4.76, HBA 4, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): COc1ccccc1/C=C/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: XVGBBYSFERYKMB-TWHYHQCRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 354.4, ALogP 4.17, HBA 5, HBD 0, PSA 53.99, QED 0.4
Compound (SMILES): CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(Cl)c3)c2-c2ccccc2S1(=O)=O
InChIKey: UDTQXSBLDRMYBV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of RNA-dependent RNA polymerase activity of HCV genotype 1b HC-J4 recombinant N-terminal histidine tagged C-terminal 21 aminoacids truncated NS5B polymerase P495L mutant at thumb site 1 after 1 hr by standard primer dependent elongation assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 558.04, ALogP 3.96, HBA 7, HBD 2, PSA 130.47, QED 0.38
Compound (SMILES): CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3ccc(Cl)cc3)c2-c2ccccc2S1(=O)=O
InChIKey: QVTJDMYDEQTCHJ-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 558.04, ALogP 3.96, HBA 7, HBD 2, PSA 130.47, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3c2-c2ccccc2S(=O)(=O)N3C)cc1
InChIKey: LFBPXWDUAVASAE-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 537.62, ALogP 3.61, HBA 7, HBD 2, PSA 130.47, QED 0.4
Compound (SMILES): Cc1cccc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccccc3)cc2)n1
InChIKey: AZJXRTUXACPMAY-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.54, ALogP 4.09, HBA 5, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIKey: PSZYZEZKPQGGPA-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 521.61, ALogP 4.57, HBA 7, HBD 3, PSA 119.01, QED 0.25
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIKey: NEEFZJDFXACOOY-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 513.62, ALogP 3.64, HBA 7, HBD 3, PSA 126.85, QED 0.28
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)NO)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIKey: KLEHWASEBVWGNR-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 536.63, ALogP 4, HBA 8, HBD 4, PSA 131.04, QED 0.13
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)NO)NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIKey: FNEQKUNCUDEQIC-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 528.63, ALogP 3.06, HBA 8, HBD 4, PSA 138.88, QED 0.14
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(F)cc3)cc2)c1
InChIKey: YJVQTPGCEVENKR-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 481.52, ALogP 3.93, HBA 6, HBD 3, PSA 109.78, QED 0.32
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(C)(O)Cc1cc2ccncc2[nH]1
InChIKey: PZPQWFDLBYRFRX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.44, ALogP 4.37, HBA 3, HBD 2, PSA 58.14, QED 0.69
Compound (SMILES): CCC(O)(Cc1cc2ccncc2[nH]1)CC(C)(C)c1cc(F)ccc1OC
InChIKey: PSVUKSBGYCPEPY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 370.47, ALogP 4.76, HBA 3, HBD 2, PSA 58.14, QED 0.63
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(C)C
InChIKey: XLVWWNSBFIWDGB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 384.5, ALogP 5.01, HBA 3, HBD 2, PSA 58.14, QED 0.6
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(C)(C)C
InChIKey: UOQDJARZYKYGGM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.52, ALogP 5.4, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): CCC(C)(C)C(O)(Cc1cc2ccncc2[nH]1)CC(C)(C)c1cc(F)ccc1OC
InChIKey: MDONCBVHXUPFSV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.55, ALogP 5.79, HBA 3, HBD 2, PSA 58.14, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CC1
InChIKey: XVRMBKTWYOUVHL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.48, ALogP 4.76, HBA 3, HBD 2, PSA 58.14, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CCC1
InChIKey: IDQLLXNOYLBCPV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.51, ALogP 5.15, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CCCC1
InChIKey: QHOJOECNCQYKGI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.53, ALogP 5.54, HBA 3, HBD 2, PSA 58.14, QED 0.54
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: DCDROSDZJJENGM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.52, ALogP 5.4, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C1CC1
InChIKey: WFWYPLJPWQFIDB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 382.48, ALogP 4.76, HBA 3, HBD 2, PSA 58.14, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: CFDUSNZVLMAHPE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.52, ALogP 5.7, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C1CC1
InChIKey: ACXWUSNNWQQMLC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.48, ALogP 5.06, HBA 2, HBD 2, PSA 48.91, QED 0.64
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: CFDUSNZVLMAHPE-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.52, ALogP 5.7, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: CFDUSNZVLMAHPE-XMMPIXPASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.52, ALogP 5.7, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2cc3[nH]c(=S)[nH]c(=O)n3n2)cc1
InChIKey: LLXJXGKRHZXSGB-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 30320 nM (pChEMBL 4.519999980926514)
Descriptors: MW 269.29, ALogP 1.62, HBA 5, HBD 2, PSA 89.74, QED 0.66
Compound (SMILES): O=c1[nH]c(=S)[nH]c2cc(-c3ccc(Cl)c(Cl)c3)nn12
InChIKey: XPPIGTKEEHRYND-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 313.17, ALogP 3.05, HBA 4, HBD 2, PSA 65.95, QED 0.68
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccccc1
InChIKey: FMWBOSTUUWCZMD-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 29920 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.41, ALogP 1.33, HBA 5, HBD 4, PSA 104, QED 0.54
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(C(F)(F)F)cc1
InChIKey: XOIZLOGJRADKGZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.41, ALogP 2.35, HBA 5, HBD 4, PSA 104, QED 0.5
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(Cl)cc1
InChIKey: IXYSSGUZYHSGGP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 366.86, ALogP 1.98, HBA 5, HBD 4, PSA 104, QED 0.53
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(Br)cc1
InChIKey: LSSYHRBPCZKDJO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 14780 nM (pChEMBL 4.829999923706055)
Descriptors: MW 411.31, ALogP 2.09, HBA 5, HBD 4, PSA 104, QED 0.49
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(F)cc1
InChIKey: BQHHAUTUSRYNSU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 22650 nM (pChEMBL 4.639999866485596)
Descriptors: MW 350.4, ALogP 1.47, HBA 5, HBD 4, PSA 104, QED 0.53
Compound (SMILES): Cc1ccc(Cc2c(NC(N)=S)nn3c(=O)[nH]c(=S)[nH]c23)cc1
InChIKey: JNDRPXSRSSAXOX-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 19980 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.44, ALogP 1.63, HBA 5, HBD 4, PSA 104, QED 0.54
Compound (SMILES): CCc1ccc(Cc2c(NC(N)=S)nn3c(=O)[nH]c(=S)[nH]c23)cc1
InChIKey: XXMNXCGKSLLBBO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.47, ALogP 1.89, HBA 5, HBD 4, PSA 104, QED 0.53
Compound (SMILES): COc1ccc(Cc2c(NC(N)=S)nn3c(=O)[nH]c(=S)[nH]c23)cc1
InChIKey: WNSVVZYFEYBCHS-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 51440 nM (pChEMBL 4.289999961853027)
Descriptors: MW 362.44, ALogP 1.34, HBA 6, HBD 4, PSA 113.23, QED 0.52
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(O)cc1
InChIKey: LEDRYAKWZWLYOH-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 37380 nM (pChEMBL 4.429999828338623)
Descriptors: MW 348.41, ALogP 1.03, HBA 6, HBD 5, PSA 124.23, QED 0.45
Compound (SMILES): N#Cc1ccc(Cc2c(NC(N)=S)nn3c(=O)[nH]c(=S)[nH]c23)cc1
InChIKey: XWOFQGDKFUKFFI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 51530 nM (pChEMBL 4.289999961853027)
Descriptors: MW 357.42, ALogP 1.2, HBA 6, HBD 4, PSA 127.79, QED 0.52
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(-c2ccccc2)cc1
InChIKey: IGAYCWMECOXAOG-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 408.51, ALogP 2.99, HBA 5, HBD 4, PSA 104, QED 0.39
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(Oc2ccccc2)cc1
InChIKey: MMTXGYSEKQHGAI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.51, ALogP 3.12, HBA 6, HBD 4, PSA 113.23, QED 0.36
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1cccc2ccccc12
InChIKey: CHARDNKCLAAMRR-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 382.47, ALogP 2.48, HBA 5, HBD 4, PSA 104, QED 0.41
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccco1
InChIKey: BNCNRMPSOHAZPK-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 36720 nM (pChEMBL 4.429999828338623)
Descriptors: MW 322.38, ALogP 0.92, HBA 6, HBD 4, PSA 117.14, QED 0.53
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1cccs1
InChIKey: SDLMCZNPIXWZPF-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 27690 nM (pChEMBL 4.559999942779541)
Descriptors: MW 338.44, ALogP 1.39, HBA 6, HBD 4, PSA 104, QED 0.54
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21
InChIKey: DGTKIMFDUXFOIV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.15, QED 0.58
Compound (SMILES): O=C1NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: HZZFBUZSKAVIOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 228.19, ALogP 0.03, HBA 5, HBD 1, PSA 106.38, QED 0.54
Compound (SMILES): [N-]=[N+]=Nc1ccc2c(c1)S(=O)(=O)NC2=O
InChIKey: XYCJRSXRKVUMQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 224.2, ALogP 1.06, HBA 4, HBD 1, PSA 112, QED 0.44
Compound (SMILES): O=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc21
InChIKey: SQDYNGFEUZMJJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.34, ALogP 1.37, HBA 6, HBD 1, PSA 93.95, QED 0.77
Compound (SMILES): Cc1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1
InChIKey: ARHKFMAWHLNWAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.36, ALogP 1.67, HBA 6, HBD 1, PSA 93.95, QED 0.77
Compound (SMILES): O=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4C(F)(F)F)nn3)ccc21
InChIKey: AXALTRSZNOOXDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 8025 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.33, ALogP 2.39, HBA 6, HBD 1, PSA 93.95, QED 0.72
Compound (SMILES): COc1ccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)cc1
InChIKey: YCRQMZCTGOAPJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 356.36, ALogP 1.37, HBA 7, HBD 1, PSA 103.18, QED 0.76
Compound (SMILES): Cc1cc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)ccc1F
InChIKey: NXCMIBNKQSKHPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.35, ALogP 1.81, HBA 6, HBD 1, PSA 93.95, QED 0.75
Compound (SMILES): COc1ccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c(C)c1
InChIKey: KBKJPIPYSGMYRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 8745 nM (pChEMBL 5.059999942779541)
Descriptors: MW 370.39, ALogP 1.68, HBA 7, HBD 1, PSA 103.18, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1
InChIKey: GLACIENDIGECHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 405.42, ALogP 0.01, HBA 8, HBD 2, PSA 154.11, QED 0.62
Compound (SMILES): O=C1NS(=O)(=O)c2cc(-n3cc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc21
InChIKey: CUFOYUJLNJPOJR-RSQMQNDGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.41, ALogP -2.98, HBA 12, HBD 5, PSA 193.33, QED 0.32
Compound (SMILES): O=C(O)[C@]1(O)C=C([C@@H](O)Cc2ccccc2)[C@@H](O)[C@H](O)C1
InChIKey: TUXIFONUTATTJM-JLNYLFASSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot analysis
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 294.3, ALogP -0.54, HBA 5, HBD 5, PSA 118.22, QED 0.48
Compound (SMILES): O=C(O)[C@]1(O)C=C([C@H](O)Cc2ccccc2)[C@@H](O)[C@H](O)C1
InChIKey: TUXIFONUTATTJM-BHPKHCPMSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot analysis
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 294.3, ALogP -0.54, HBA 5, HBD 5, PSA 118.22, QED 0.48
Compound (SMILES): O=C(O)[C@]1(O)C=C([C@@H](Cl)Cc2ccccc2)[C@@H](O)[C@H](O)C1
InChIKey: QMQNCCFRKZZYHM-JLNYLFASSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot analysis
Measurement: Ki = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 312.75, ALogP 0.7, HBA 4, HBD 4, PSA 97.99, QED 0.48
Compound (SMILES): O=C(O)[C@]1(O)C=C([C@H](Cl)Cc2ccccc2)[C@@H](O)[C@H](O)C1
InChIKey: QMQNCCFRKZZYHM-BHPKHCPMSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot analysis
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 312.75, ALogP 0.7, HBA 4, HBD 4, PSA 97.99, QED 0.48
Compound (SMILES): CCOc1ccccc1N1CCN(CCCN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: UDSGXHVBGNZXRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 512.65, ALogP 4.44, HBA 5, HBD 0, PSA 56.33, QED 0.4
Compound (SMILES): CN1C(=O)N(CCCCCN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl
InChIKey: QOUMVERMRHELNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 496.66, ALogP 4.82, HBA 4, HBD 0, PSA 47.1, QED 0.31
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(OC(=O)CCCN3CCOCC3)cc(C(C)(C)CCCCC#N)cc1OC2(C)C.Cl
InChIKey: JNAWRSLZEOWZEI-JUJAXGASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in CHO cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.73, ALogP 6.68, HBA 6, HBD 0, PSA 71.79, QED 0.15
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(OO)C[C@@H]21
InChIKey: LXRIDGGQEVFZOE-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 388.55, ALogP 6.68, HBA 4, HBD 2, PSA 58.92, QED 0.31
Compound (SMILES): CCCCCc1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MRLLOLSGDYQJHB-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 298.47, ALogP 6.03, HBA 1, HBD 0, PSA 9.23, QED 0.49
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccccc3)CC[C@@H]12
InChIKey: KIOLUKGHLOUGFU-SFTDATJTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 375.52, ALogP 3.78, HBA 4, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccncc3)CC[C@@H]12
InChIKey: GCOQAARUFVDXHC-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 376.5, ALogP 3.17, HBA 5, HBD 0, PSA 39.68, QED 0.75
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)N3CCC(F)(F)CC3)CC[C@@H]12
InChIKey: YNYJUMPPJZXNLG-OALUTQOASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.53, ALogP 3.15, HBA 4, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCOc3ccc(F)cc3)CC[C@@H]12
InChIKey: HQQJXCPFCHRCKP-SFTDATJTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 381.5, ALogP 3.72, HBA 4, HBD 0, PSA 18.95, QED 0.73
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCNC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: LYOXRYZFGVMNBM-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.49, ALogP 2.68, HBA 4, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3noc4ccccc34)CC[C@@H]12
InChIKey: FINYFOYZAZLCFE-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 388.51, ALogP 3.89, HBA 5, HBD 0, PSA 35.75, QED 0.68
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3noc4cc(F)ccc34)CC[C@@H]12
InChIKey: ZJYUQATUAGWNGI-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 406.51, ALogP 4.03, HBA 5, HBD 0, PSA 35.75, QED 0.65
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3n[nH]c4cc(F)ccc34)CC[C@@H]12
InChIKey: RSNYLBGZLKEOAP-UGKGYDQZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.52, ALogP 3.76, HBA 4, HBD 1, PSA 38.4, QED 0.72
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CC3CC(c4ccc(F)cc4)=NO3)CC[C@@H]12
InChIKey: PBQSDWFDAXRGLF-KAOUJKNGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.51, ALogP 3.45, HBA 5, HBD 0, PSA 31.31, QED 0.78
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCc3cc4c(cc3Cl)NC(=O)C4)CC[C@@H]12
InChIKey: OTDPJMWYRGSJQU-RXVVDRJESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.96, ALogP 3.51, HBA 4, HBD 1, PSA 38.82, QED 0.82
Compound (SMILES): Cc1ccn2c(=O)c(CCN3CC[C@H]4[C@@H](C3)c3cccc5c3N4CCN5C)c(C)nc2c1
InChIKey: MDKGKTITVZUGQM-VXKWHMMOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 429.57, ALogP 2.98, HBA 6, HBD 0, PSA 44.09, QED 0.64
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCCN3C(=O)[C@H]4CCCC[C@H]4C3=O)CC[C@@H]12
InChIKey: SAVMLHSMVPTFGK-LRSLUSHPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 436.6, ALogP 3.07, HBA 5, HBD 0, PSA 47.1, QED 0.52
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCN3C(=O)[C@H]4CCCC[C@H]4C3=O)CC[C@@H]12
InChIKey: VDIYIRDGLOQARY-WOZUAGRISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.57, ALogP 2.68, HBA 5, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): CN1CCN2c3c(cccc31)[C@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@H]12
InChIKey: HOIIHACBCFLJET-NHCUHLMSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CN1CCN2c3c(cccc31)[C@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: HOIIHACBCFLJET-RTWAWAEBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@H]12
InChIKey: HOIIHACBCFLJET-LEWJYISDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCN3)c1ccc(F)cc1
InChIKey: WPJSNLWFVMFFSG-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 379.48, ALogP 3.89, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CCN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: ZVZSSCYKMISSIN-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 407.53, ALogP 4.31, HBA 4, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CN1CCN2c3c(cccc31)[C@H]1CCN(CCCC(=O)c3ccc(F)cc3)CC[C@H]12
InChIKey: ZVZSSCYKMISSIN-IFMALSPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.53, ALogP 4.31, HBA 4, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CC1CN(C)c2cccc3c2N1[C@H]1CCN(CCCC(=O)c2ccc(F)cc2)C[C@@H]31
InChIKey: QWOQSWADTUZGSG-VNQANMTISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 407.53, ALogP 4.31, HBA 4, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CN1CC(C)(C)N2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: BXWGGUPCFAJWLY-VXKWHMMOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 421.56, ALogP 4.7, HBA 4, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3)c1ccc(F)cc1
InChIKey: CSRUCKYTDYTZMI-VXKWHMMOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 378.49, ALogP 4.41, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCC3)c1ccc(F)cc1
InChIKey: CSRUCKYTDYTZMI-FGZHOGPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 378.49, ALogP 4.41, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1
InChIKey: VFYQZTSTHAKQER-SFTDATJTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 364.46, ALogP 4.02, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCC3)c1ccc(F)cc1
InChIKey: NWMJTPPMTXBOMG-GOTSBHOMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 392.52, ALogP 4.8, HBA 3, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCS3)c1ccc(F)cc1
InChIKey: FMLFWOCCEJXPCC-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 396.53, ALogP 4.57, HBA 4, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3)c1ccc(F)cc1
InChIKey: DLXKEWOEEPMPHX-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 380.46, ALogP 3.86, HBA 4, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): O=C(CCCN1CC[C@H]2c3cccc4c3N(CCO4)[C@H]2CC1)c1ccc(F)cc1
InChIKey: XCUDOUJECKZVAJ-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.49, ALogP 4.25, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(C)CCNC(=O)Cn1cc(Br)c2ncccc2c1=O
InChIKey: JLISQSJZEJOQPX-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis after 10 mins by fluorometric analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 352.23, ALogP 2.32, HBA 4, HBD 1, PSA 63.99, QED 0.9
Compound (SMILES): CC(C)CCNC(=O)Cn1ccc2c(c1=O)CCCN2
InChIKey: GNZCMORHWCDFNJ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis after 10 mins by fluorometric analysis
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 277.37, ALogP 1.37, HBA 4, HBD 2, PSA 63.13, QED 0.85
Compound (SMILES): CC(C)CCNC(=O)Cn1ccc(Nc2ccccc2)cc1=O
InChIKey: ASTFZUPBUNEXCT-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis after 10 mins by fluorometric analysis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 313.4, ALogP 2.75, HBA 4, HBD 2, PSA 63.13, QED 0.83
Compound (SMILES): CC(C)CCNC(=O)Cn1ccc(N2CCOCC2)cc1=O
InChIKey: AVGAFYLVZSCIEW-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis after 10 mins by fluorometric analysis
Measurement: Ki = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 307.39, ALogP 0.85, HBA 5, HBD 1, PSA 63.57, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1C=CC(N2CCOCC2)CC1=O)B(O)O
InChIKey: YTSQCFSXPVGUAF-KZUDCZAMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis after 10 mins by fluorometric analysis
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 353.23
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1C=CC(N2CCCCC2)CC1=O)B(O)O
InChIKey: ARRKCSSOXNPKAT-LOACHALJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis after 10 mins by fluorometric analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.26
Compound (SMILES): O=C(Cn1ccccc1=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: JQBHTEPPRIHLTK-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis after 10 mins by fluorometric analysis
Measurement: Ki = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 286.38, ALogP 1.93, HBA 3, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)Cn2ccc(Nc3ccccc3)cc2=O)cc1
InChIKey: JSZQOJBGUNJDEH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis after 10 mins by fluorometric analysis
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 349.39, ALogP 3.24, HBA 5, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): O=C(Cn1ccc(Nc2ccccc2)cc1=O)Nc1ccccc1C(=O)c1ccccc1
InChIKey: BDQFWSFAEGBMON-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis after 10 mins by fluorometric analysis
Measurement: Ki = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 423.47, ALogP 4.46, HBA 5, HBD 2, PSA 80.2, QED 0.43
Compound (SMILES): COC(=O)c1noc2c1CN(C(C)=O)CC2
InChIKey: VWHBHHJDGTZJAK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.22, ALogP 0.37, HBA 5, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): CCOC(=O)c1noc2c1CN(C(=O)c1cc(Cl)c(O)cc1O)CC2
InChIKey: MFODEOVNCYTDCO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.76, ALogP 2.11, HBA 7, HBD 2, PSA 113.1, QED 0.8
Compound (SMILES): CCOC(=O)c1noc2c1CN(C(=O)c1ccc(O)cc1O)CC2
InChIKey: VUNQGQRQQCBLLJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 332.31, ALogP 1.46, HBA 7, HBD 2, PSA 113.1, QED 0.82
Compound (SMILES): CCOC(=O)c1noc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: RFIPMQVNIPVVJZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.39, ALogP 2.58, HBA 7, HBD 2, PSA 113.1, QED 0.79