lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)N[N+](=O)[O-])cc1
InChIKey: MFSGHOZRLKMKMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.26, ALogP 0.22, HBA 5, HBD 1, PSA 92.55, QED 0.6
Compound (SMILES): NCc1ccc(S(=O)(=O)N[N+](=O)[O-])cc1
InChIKey: GMVBBZFOSFCYJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.23, ALogP -0.38, HBA 5, HBD 2, PSA 115.33, QED 0.54
Compound (SMILES): N#CCNc1ccc(S(=O)(=O)N[N+](=O)[O-])cc1
InChIKey: LIBPNPOWSBINGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 256.24, ALogP 0.09, HBA 6, HBD 2, PSA 125.13, QED 0.44
Compound (SMILES): Nc1cc(S(=O)(=O)N[N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: DVGKINRDXAVWFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.2, ALogP -0.65, HBA 8, HBD 3, PSA 178.7, QED 0.28
Compound (SMILES): Nc1nnc(S(=O)(=O)N[N+](=O)[O-])s1
InChIKey: VPRNNUDKTJTURF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 225.21, ALogP -1.41, HBA 8, HBD 2, PSA 141.11, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(-c5ccccc5)cc4)c4ccccc34)c(=O)n2C1c1ccccc1
InChIKey: UXLHUPGETZEDBZ-NVMPUMLXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-labeled Bid BH3 peptide binding to recombinant human N-terminal GST-tagged BCL2 (1 to 34/ 92 to 207 residues) fused with human Bcl-XL expressed in Escherichia coli BL21(DE3) cells preincubated for 30 mins followed by FAM-labeled Bid BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 609.75, ALogP 6.47, HBA 7, HBD 0, PSA 65.59, QED 0.2
Compound (SMILES): O=C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2Oc2c(Cl)cc(C(=O)c3ccccc3O)n2-c2c1[nH]c(Cl)c2Cl
InChIKey: NGNYKRIFQFLRGC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim BH3 peptide binding to GST-tagged MCL1 (unknown origin) preincubated for 15 mins followed by biotinylated Bim BH3 peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 621.76, ALogP 6.27, HBA 8, HBD 2, PSA 127.69, QED 0.14
Compound (SMILES): O=C(Cc1cc(O)c(O)c(O)c1)NCc1ccc(C(=O)N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1
InChIKey: UAXMDMPPRIUNLT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 5-FAM-labeled Bid BH3 peptide binding to MCL1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 551.64, ALogP 4.29, HBA 6, HBD 4, PSA 113.34, QED 0.24
Compound (SMILES): CCCCOP(=O)(Nc1ccc(-c2cc3ccc(OS(N)(=O)=O)cc3oc2=O)cc1)OCCCC
InChIKey: OCMYSBPMKVOXEP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins by microplate reader method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 524.53, ALogP 5.2, HBA 8, HBD 2, PSA 147.16, QED 0.17
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3ccc(NP(=O)(Oc4ccccc4)Oc4ccccc4)cc3)c(=O)oc2c1
InChIKey: XWOVJXCFHXGQHP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins by microplate reader method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 564.51, ALogP 5.72, HBA 8, HBD 2, PSA 147.16, QED 0.17
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3ccc(NP(=O)(OCc4ccccc4)OCc4ccccc4)cc3)c(=O)oc2c1
InChIKey: CTPIQBLJIRFELB-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins by microplate reader method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 592.57, ALogP 6, HBA 8, HBD 2, PSA 147.16, QED 0.14
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3ccc(NP4(=O)OCCCO4)cc3)c(=O)oc2c1
InChIKey: APIMUWMJWDAGMU-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins by microplate reader method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 452.38, ALogP 3, HBA 8, HBD 2, PSA 147.16, QED 0.44
Compound (SMILES): CC1(C)COP(=O)(Nc2ccc(-c3cc4ccc(OS(N)(=O)=O)cc4oc3=O)cc2)OC1
InChIKey: URBSWOUFJFMDFP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins by microplate reader method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 480.44, ALogP 3.64, HBA 8, HBD 2, PSA 147.16, QED 0.41
Compound (SMILES): CN1CCN(CC(=O)N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)CC1
InChIKey: GEMFAWUXUVGGTE-FCDQGJHFSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin) assessed as reduction in conversion of PGH2 to PGE2 by EIA method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.58, ALogP 4.06, HBA 4, HBD 0, PSA 39.15, QED 0.74
Compound (SMILES): O=C(/C=C/N1[C@H]2CC[C@@H]1c1ncnc(NC3CC3)c1C2)c1ccccc1O
InChIKey: RQOKOKQQGKYASH-FPBOJHQQSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to human SMARCA2 expressed in BL21 (DE3)-R3-BirA cells by isothermal titration calorimetry
Measurement: Kd = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 362.43, ALogP 3.21, HBA 6, HBD 2, PSA 78.35, QED 0.63
Compound (SMILES): c1cc2c3c(cccc3c1)-c1n[n+]3cc4ccccn4c3cc1-2
InChIKey: LODQCZNTAYDDDD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Binding affinity to wild-type His6-tagged human 15-LOX expressed in Escherichia coli Rosetta DE3 by SPR assay
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 294.34, ALogP 3.87, HBA 2, HBD 0, PSA 21.4, QED 0.39
Compound (SMILES): CCCCCc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: MDVFITMPFHDRBZ-JLHYYAGUSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of human TREK1 expressed in CHO cells assessed as increase in channel currents at +50 mV relative to control
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.86, ALogP 5.42, HBA 2, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): CC1(C)c2cc(Cl)ccc2N(CCc2nnn[nH]2)c2ccc(Cl)cc21
InChIKey: GQPMJOXQJUGJPG-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Activation of TREK2 (unknown origin) expressed in Xenopus oocytes assessed as increase in channel currents
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 374.28, ALogP 4.53, HBA 4, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: ANBOSJQKVCTUFN-SDTDYBAESA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of of TREK1 (unknown origin) expressed in whole COS7 cells assessed as reduction in channel currents in presence of 10 uM arachidonic acid
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1849.18
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: TXTXUJCZFZSISJ-SVBPBHIXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human U87MG cells assessed as inhibition of MDM2/p53 protein interaction after 10 mins by quantitative sandwich immuno assay
Measurement: IC50 = 11.65 nM (pChEMBL 7.929999828338623)
Descriptors: MW 553.66, ALogP 4.84, HBA 5, HBD 3, PSA 117.36, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(C)C)C(=O)OC
InChIKey: OJGVAQYHHAIMOZ-RTFZILSDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human U87MG cells assessed as inhibition of MDM2/p53 protein interaction after 10 mins by quantitative sandwich immuno assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 491.59, ALogP 3.86, HBA 5, HBD 3, PSA 117.36, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: SWTHVLJASKSMJY-RTFZILSDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human U87MG cells assessed as inhibition of MDM2/p53 protein interaction after 10 mins by quantitative sandwich immuno assay
Measurement: IC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 491.59, ALogP 3.86, HBA 5, HBD 3, PSA 117.36, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC
InChIKey: DSKXIRKCUGRZJR-MQQADFIWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human U87MG cells assessed as inhibition of MDM2/p53 protein interaction after 10 mins by quantitative sandwich immuno assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 505.62, ALogP 4.25, HBA 5, HBD 3, PSA 117.36, QED 0.2
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(C)C
InChIKey: ABYIXBHLPAQXPA-GMAHTHKFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human U87MG cells assessed as inhibition of MDM2/p53 protein interaction after 10 mins by quantitative sandwich immuno assay
Measurement: IC50 = 154.6 nM (pChEMBL 6.809999942779541)
Descriptors: MW 491.59, ALogP 3.86, HBA 5, HBD 3, PSA 117.36, QED 0.23
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(C)C
InChIKey: DMOPRYXQRGZSPH-GMAHTHKFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human U87MG cells assessed as inhibition of MDM2/p53 protein interaction after 10 mins by quantitative sandwich immuno assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 491.59, ALogP 3.86, HBA 5, HBD 3, PSA 117.36, QED 0.23
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: QXHBVJGLCMIHJL-UIOOFZCWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human U87MG cells assessed as inhibition of MDM2/p53 protein interaction after 10 mins by quantitative sandwich immuno assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 538.65, ALogP 4.02, HBA 4, HBD 4, PSA 120.16, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)NC
InChIKey: NUROBXGZWIJWJT-OICBGKIFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human U87MG cells assessed as inhibition of MDM2/p53 protein interaction after 10 mins by quantitative sandwich immuno assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 538.65, ALogP 4.02, HBA 4, HBD 4, PSA 120.16, QED 0.17
Compound (SMILES): Cc1cc(N)nc(CCc2cccnc2)c1
InChIKey: DYLNHZHSDSCRIL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins by hemoglobin capture assay
Measurement: Ki = 2784 nM (pChEMBL 5.550000190734863)
Descriptors: MW 213.28, ALogP 2.15, HBA 3, HBD 1, PSA 51.8, QED 0.85
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N(C)C)c2)c1
InChIKey: SHROCHYCYLADBD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 18271 nM (pChEMBL 4.739999771118164)
Descriptors: MW 256.35, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.91
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N3CCCCC3)c2)c1
InChIKey: AKRCKJOKFKEMIF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins by hemoglobin capture assay
Measurement: Ki = 5642 nM (pChEMBL 5.25)
Descriptors: MW 296.42, ALogP 3.14, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N3CCOCC3)c2)c1
InChIKey: ILLMLHPSAJJCTB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 42563 nM (pChEMBL 4.369999885559082)
Descriptors: MW 298.39, ALogP 1.99, HBA 5, HBD 1, PSA 64.27, QED 0.93
Compound (SMILES): COCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
InChIKey: PDIACSYIIWCGFI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins by hemoglobin capture assay
Measurement: Ki = 18233 nM (pChEMBL 4.739999771118164)
Descriptors: MW 300.41, ALogP 2.24, HBA 5, HBD 1, PSA 64.27, QED 0.85
Compound (SMILES): COCCCNc1cncc(CCc2cc(C)cc(N)n2)c1
InChIKey: DFYOVMPZILDHIP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins by hemoglobin capture assay
Measurement: Ki = 7053 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.41, ALogP 2.6, HBA 5, HBD 2, PSA 73.06, QED 0.73
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N3CCN(C)CC3)c2)c1
InChIKey: QJETXLUKROHQMG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 73006 nM (pChEMBL 4.139999866485596)
Descriptors: MW 311.43, ALogP 1.9, HBA 5, HBD 1, PSA 58.28, QED 0.93
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(C3CCN(C)CC3)c2)c1
InChIKey: UTFTUBTWHNJKBO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 22536 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.45, ALogP 2.96, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
InChIKey: YUXWMCKGSHXUGW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 22895 nM (pChEMBL 4.639999866485596)
Descriptors: MW 284.41, ALogP 2.3, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(CCCN(C)C)c2)c1
InChIKey: TUAXAWZDVAYXFN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 39533 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.43, ALogP 2.65, HBA 4, HBD 1, PSA 55.04, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RXTJARVVLVNJNC-OHKUXPBOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 968.13, ALogP -0.55, HBA 10, HBD 13, PSA 370, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PTGQMXBBAJPDIZ-PKAIDYEGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 35160 nM (pChEMBL 4.449999809265137)
Descriptors: MW 735.93, ALogP 1.33, HBA 8, HBD 9, PSA 230.87, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IMEWSSLMOWYFKD-VRMBYBHGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 995.2, ALogP -0.12, HBA 11, HBD 11, PSA 323.37, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NKMJBNPKZAWEFD-NKZKHMIMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 12890 nM (pChEMBL 4.889999866485596)
Descriptors: MW 749.96, ALogP 1.33, HBA 8, HBD 9, PSA 230.87, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c1ccc(CN2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XGNKIGWUPOAWNI-YUFMXMPISA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 664.85, ALogP 2.08, HBA 7, HBD 6, PSA 168.97, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCN(C)CC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JQHXARUONDTYNS-YNUAGZMFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 763.98, ALogP 1.67, HBA 8, HBD 8, PSA 222.08, QED 0.05
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNC[C@@H]2C)cc1
InChIKey: MCZSYPRMLIHFTF-OKHDLFTQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 13390 nM (pChEMBL 4.869999885559082)
Descriptors: MW 677.9, ALogP 1.32, HBA 7, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNC[C@H]2C)cc1
InChIKey: MCZSYPRMLIHFTF-DAWFICEKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 22280 nM (pChEMBL 4.650000095367432)
Descriptors: MW 677.9, ALogP 1.32, HBA 7, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCN(C3CCN(C)CC3)CC2)cc1
InChIKey: WZHGXEKLRLLXRU-VDNGAWCISA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 761.03, ALogP 1.74, HBA 8, HBD 6, PSA 193.22, QED 0.07
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)CC1
InChIKey: PWLGWEMDKJZRBW-VJPAEBCTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 17440 nM (pChEMBL 4.760000228881836)
Descriptors: MW 683.92, ALogP 1.38, HBA 8, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)[C@@H](C)C1
InChIKey: KUWYRRSXPGXTAI-SQDOHCJTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 697.95, ALogP 1.77, HBA 8, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): Fc1ccc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)cc1
InChIKey: PFQCRDZOQKKPDR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 40 mins by Kinase-GloPlus luminescence assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.33, ALogP 3.98, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): Clc1ccc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)cc1
InChIKey: YVGHKHCPSIWJMU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 40 mins by Kinase-GloPlus luminescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 336.79, ALogP 4.49, HBA 5, HBD 3, PSA 78.52, QED 0.51
Compound (SMILES): Clc1ccc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: NRELEDZOLNTVES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 40 mins by Kinase-GloPlus luminescence assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.23, ALogP 5.15, HBA 5, HBD 3, PSA 78.52, QED 0.46
Compound (SMILES): COc1cccc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)c1
InChIKey: UVBAFGUYHDPGPO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 40 mins by Kinase-GloPlus luminescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 332.37, ALogP 3.85, HBA 6, HBD 3, PSA 87.75, QED 0.51
Compound (SMILES): COc1ccc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)cc1
InChIKey: XALNIGJUFJYYNI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 40 mins by Kinase-GloPlus luminescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 332.37, ALogP 3.85, HBA 6, HBD 3, PSA 87.75, QED 0.51
Compound (SMILES): CONc1ccc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)cc1
InChIKey: DINZVDWFINZZJY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 40 mins by Kinase-GloPlus luminescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 347.38, ALogP 3.81, HBA 7, HBD 4, PSA 99.78, QED 0.39
Compound (SMILES): CC(=O)Nc1cc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)ccc1C
InChIKey: GOUPUIZWUWCZHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 40 mins by Kinase-GloPlus luminescence assay
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 373.42, ALogP 4.11, HBA 6, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): O=C(NN1C[C@@H]2C=CC[C@@H](C(=O)N3CCCC3)[C@H]2C1=O)OCc1ccccc1
InChIKey: ZHDSZMWXMOUUBN-KSZLIROESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.45, ALogP 2.1, HBA 4, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): C[C@H]1C=C[C@H]2CN(NC(=O)OCc3ccccc3)C(=O)[C@@H]2[C@@H]1C(=O)N1CCCC1
InChIKey: NTCKTKCLFLUGSW-KANFNMMFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 397.48, ALogP 2.35, HBA 4, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1)NN1C[C@@H]2C=CC[C@@H](C(=O)N3CCCC3)[C@H]2C1=O
InChIKey: KQYAYXJVAPTUKH-SCTDSRPQSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 367.45, ALogP 1.53, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): O=C([C@@H]1CC=C[C@H]2CN(OCc3ccccc3)C(=O)[C@@H]21)N1CCCC1
InChIKey: YIZUPNFYWZJTQB-KSZLIROESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 340.42, ALogP 2.39, HBA 3, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): O=C1[C@H]2[C@@H](C=CC[C@H]2C(=O)N2CCCC2)CN1Cc1ccccc1
InChIKey: QYCGMIXMXCKJTM-KSZLIROESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 324.42, ALogP 2.46, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): C[C@H]1C=C[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]2[C@@H]1C(=O)N1CCCC1
InChIKey: JFMDMGJDOWUXOD-KANFNMMFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 338.45, ALogP 2.71, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC=C[C@H]2CN(NC(=O)OCc3ccccc3)C(=O)[C@@H]21
InChIKey: HUMGWQCSLZQYOI-OKYOBFRVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 408.46, ALogP 1.99, HBA 5, HBD 1, PSA 102.74, QED 0.77
Compound (SMILES): C[C@H]1C=C[C@H]2CN(NC(=O)OCc3ccccc3)C(=O)[C@@H]2[C@@H]1C(=O)N1CCC[C@H]1C#N
InChIKey: DWPZKCPWYCOOFY-XCZFOBESSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 422.49, ALogP 2.24, HBA 5, HBD 1, PSA 102.74, QED 0.75
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC=C[C@H]2CN(NC(=O)Cc3ccccc3)C(=O)[C@@H]21
InChIKey: ZMHQINXPKRWELT-GNBUJSLZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.46, ALogP 1.43, HBA 4, HBD 1, PSA 93.51, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC=C[C@H]2CN(OCc3ccccc3)C(=O)[C@@H]21
InChIKey: WYYGLZBLYMJZRU-OKYOBFRVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 365.43, ALogP 2.28, HBA 4, HBD 0, PSA 73.64, QED 0.77
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC=C[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]21
InChIKey: RSPHQZYIDJUMKI-OKYOBFRVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP by tight binding based Morrison equation analysis
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 349.43, ALogP 2.35, HBA 3, HBD 0, PSA 64.41, QED 0.79
Compound (SMILES): C[C@H]1C=C[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]2[C@@H]1C(=O)N1CCC[C@H]1C#N
InChIKey: XFGKOFAIVWCISD-XCZFOBESSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 363.46, ALogP 2.6, HBA 3, HBD 0, PSA 64.41, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@H]1CC=C[C@@H]2CN(NC(=O)OCc3ccccc3)C(=O)[C@H]21
InChIKey: HUMGWQCSLZQYOI-YDZRNGNQSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 408.46, ALogP 1.99, HBA 5, HBD 1, PSA 102.74, QED 0.77
Compound (SMILES): Cl.Cl.Cl.Cl.NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
InChIKey: PFXJHBNUVQUSKO-RLOXQABYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 235.34, ALogP -0.66, HBA 5, HBD 4, PSA 88.99, QED 0.54
Compound (SMILES): CC(C)O.CCCOc1ccc(C(Nc2ccc(F)cc2)P(=O)(O)O)cc1
InChIKey: MZCUDOSGJSCIII-UHFFFAOYSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to human [U-15N]CXCL12 L36C/A65C dimer mutant expressed in Escherichia coli by 2D 1H-15N SOFAST HMQC NMR spectroscopy
Measurement: Kd = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 339.3, ALogP 3.9, HBA 3, HBD 3, PSA 78.79, QED 0.67
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)[C@@H]1C.c1ccncc1
InChIKey: QANRTEIMNWZQFY-QEOQLPNRSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 74600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 467.63
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)[C@@H]1C
InChIKey: DVPOBVZOHAGQGR-SPOFZMPASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 408.54, ALogP 4.2, HBA 5, HBD 1, PSA 89.9, QED 0.69
Compound (SMILES): COC[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)[C@@H]1C.c1ccncc1
InChIKey: SBEAQLAWENSUIP-ICKNYMOQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 453.65
Compound (SMILES): COC[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)[C@@H]1C
InChIKey: IRGDTFDMPBWMMN-NLMUFCCYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 394.55, ALogP 4.68, HBA 4, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)C1
InChIKey: NDADAGWROXXQHK-KHHUZEKWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 87600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 394.51, ALogP 3.96, HBA 5, HBD 1, PSA 89.9, QED 0.71
Compound (SMILES): COC[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)C1.c1ccncc1
InChIKey: DGEYHFWZMJYDLB-OGVPJBRJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 439.62
Compound (SMILES): COC[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)C1
InChIKey: RNFWTYRCQRDWAH-MVCAKEEGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 380.53, ALogP 4.43, HBA 4, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)C1.c1ccncc1
InChIKey: LWMIVHAZFANEFE-CUVUCOTOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 395.57
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)C1
InChIKey: SQMULUMIKGAUHR-IRODIIKFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 336.47, ALogP 4.42, HBA 3, HBD 1, PSA 63.6, QED 0.77
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cccc(OCCOCCNc3ccc([N+](=O)[O-])c4nonc34)c2)cc1F
InChIKey: KOUPUGUYUJVULR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at eYFP-tagged FFA1 receptor (unknown origin) expressed in human Flp-In T-REX-293 cells measured for 90 secs by Fura-2 AM dye based calcium mobilization assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 534.5, ALogP 4.19, HBA 9, HBD 2, PSA 149.85, QED 0.12
Compound (SMILES): Cc1cc(OCCOCCNc2ccc([N+](=O)[O-])c3nonc23)ccc1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: ODFZMHKCJNEZST-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to N-terminal NLUC-tagged FFA1 receptor (unknown origin) expressed in human Flp-In T-REX-293 cell membrane coexpressing mGluR5 preincubated for 5 mins followed by TUG-905 addition measured after 15 mins by kinetic BRET assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 630.63, ALogP 6.35, HBA 10, HBD 2, PSA 159.08, QED 0.07
Compound (SMILES): O=C(CCC(Cc1ccc(C(=O)O)cc1)C(=O)O)NO
InChIKey: VUDGMYIWOPKVSL-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 expressed in Schneider 2 cells preincubated for 15 mins using [3H]-NAAG/NAAG as substrate measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 281.26, ALogP 0.91, HBA 4, HBD 4, PSA 123.93, QED 0.43
Compound (SMILES): O=C(CC[C@H](Cc1ccc(C(=O)O)cc1)C(=O)O)NO
InChIKey: VUDGMYIWOPKVSL-SNVBAGLBSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 expressed in Schneider 2 cells preincubated for 15 mins using [3H]-NAAG/NAAG as substrate measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 281.26, ALogP 0.91, HBA 4, HBD 4, PSA 123.93, QED 0.43
Compound (SMILES): O=C(CC[C@@H](Cc1ccc(C(=O)O)cc1)C(=O)O)NO
InChIKey: VUDGMYIWOPKVSL-JTQLQIEISA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 expressed in Schneider 2 cells preincubated for 15 mins using [3H]-NAAG/NAAG as substrate measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 281.26, ALogP 0.91, HBA 4, HBD 4, PSA 123.93, QED 0.43
Compound (SMILES): CCN1C(=O)S/C(=C/c2cc(O)c(O)c([N+](=O)[O-])c2)C1=O
InChIKey: RFQWFOYXIFPCHK-WEVVVXLNSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant His-tagged soluble COMT expressed in Escherichia coli BL21 using aesculetin as substrate after 60 mins by microplate assay in presence of SAM
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 310.29, ALogP 2.06, HBA 7, HBD 2, PSA 120.98, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1cc2cc(O)c(O)c([N+](=O)[O-])c2cc1C(=O)N(CC)CC
InChIKey: WZSMUKJKASLWBP-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant His-tagged soluble COMT expressed in Escherichia coli BL21 using aesculetin as substrate after 60 mins by microplate assay in presence of SAM
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 403.44, ALogP 3.12, HBA 6, HBD 2, PSA 124.22, QED 0.42
Compound (SMILES): CN(Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1)C(=O)CCCCCNC(=O)C[C@H](NC(=O)c1ccc(N=[N+]=[N-])cc1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: XTHZOGHSFFUXRN-HKKSJEETSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant His-tagged soluble COMT expressed in Escherichia coli BL21 using aesculetin as substrate after 60 mins by microplate assay in presence of SAM
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1104.25
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)cc1
InChIKey: RIDVSJHDOSOYIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 40 mins by Kinase-GloPlus luminescence assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 381.42, ALogP 2.49, HBA 7, HBD 4, PSA 138.68, QED 0.42
Compound (SMILES): COc1cc(Nc2nccc(-n3ncc4cc([N+](=O)[O-])ccc43)n2)cc(OC)c1OC
InChIKey: ADYFIOXNXDZKTN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 40 mins by Kinase-GloPlus luminescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.4, ALogP 3.49, HBA 10, HBD 1, PSA 126.46, QED 0.35
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2ccc3c(cnn3-c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)c2)cc1Cl
InChIKey: STFVZSMQAOBQLY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 40 mins by Kinase-GloPlus luminescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 606.04, ALogP 5.9, HBA 11, HBD 3, PSA 142.91, QED 0.18
Compound (SMILES): Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCC(O)CC5)cc4C3)c2)nc2ccccc21
InChIKey: QTHVPVJHEXVRQA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 472.61, ALogP 4.46, HBA 6, HBD 1, PSA 61.6, QED 0.48
Compound (SMILES): CN1CCN(C(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)CC1
InChIKey: ALFQWXZWABZKMA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 471.63, ALogP 4.25, HBA 6, HBD 0, PSA 44.61, QED 0.45
Compound (SMILES): Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(S(C)(=O)=O)CC5)cc4C3)c2)nc2ccccc21
InChIKey: NFRRFWAXPDEAAT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 535.7, ALogP 3.58, HBA 7, HBD 0, PSA 78.75, QED 0.4
Compound (SMILES): Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(c6ccc(Cl)c(Cl)c6)CC5)cc4C3)c2)nc2ccccc21
InChIKey: WWQFPNVPAUTHDL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 602.59, ALogP 7.13, HBA 6, HBD 0, PSA 44.61, QED 0.22
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@H]1CC=C[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21
InChIKey: RSPHQZYIDJUMKI-YDZRNGNQSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 349.43, ALogP 2.35, HBA 3, HBD 0, PSA 64.41, QED 0.79
Compound (SMILES): C[C@@H]1C=C[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]2[C@H]1C(=O)N1CCC[C@H]1C#N
InChIKey: XFGKOFAIVWCISD-LFZDHENXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 363.46, ALogP 2.6, HBA 3, HBD 0, PSA 64.41, QED 0.78
Compound (SMILES): C=CC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIKey: IORXLLVTTVDESX-MTLIHHAJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release after 15 mins by liquid scintillation counting method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 326.48, ALogP 4.89, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C=CC[C@@H]1CC2=CCCC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIKey: HOVMWWYTQNKGID-UCLRZGAKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release after 15 mins by liquid scintillation counting method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 312.5, ALogP 5.71, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): C=CC[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: VCMZRFQODPCUAH-FZVWNVPGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release after 15 mins by liquid scintillation counting method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 326.48, ALogP 4.46, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(n3ccnc3)C[C@@H]12
InChIKey: FJTZEZQHMRVBGI-YPMSEQNPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release preincubated for 5 mins followed by protein addition measured after 20 mins by beta counting method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 352.48, ALogP 4.14, HBA 4, HBD 0, PSA 51.96, QED 0.76