lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@@]56[C@H](C(C)(C)C)[C@H](O)C(OC3=O)[C@]64[C@]21O
InChIKey: HXSVRRZOLBFCIQ-YKWLXHBJSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.4, ALogP -1.37, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): C[C@@H]1C(=O)OC2[C@@H]3OCO[C@H]4C(=O)OC5OC6(C(=O)OC7C[C@@H](C(C)(C)C)C54[C@]736)[C@]21O
InChIKey: XJBJGLNUNFWUIO-RWHKAFOFSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.41, ALogP -0.35, HBA 10, HBD 1, PSA 126.82, QED 0.4
Compound (SMILES): CC1=C2[C@H](C[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@]24OC5=O)OC1=O
InChIKey: KQXWWKYPPREDFP-VETRYGRWSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 390.39, ALogP 0.81, HBA 8, HBD 1, PSA 108.36, QED 0.48
Compound (SMILES): CO[C@H]1C(=O)O[C@H]2O[C@@]34OC(=O)[C@@H]5[C@H](O)[C@@H](C(C)(C)C)[C@@]21[C@@]53[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: RYOIKJMKJWXJLR-XWGAEZTCSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.43, ALogP -1.54, HBA 11, HBD 3, PSA 158.05, QED 0.31
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5F)[C@@]12O
InChIKey: JZIFCIVXVBTBHC-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 442.39, ALogP -1.22, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
InChIKey: MLYYVTUWGNIJIB-BXKDBHETSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.52, ALogP -0.64, HBA 12, HBD 2, PSA 156.09, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)N2
InChIKey: DMHGXMPXHPOXBF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 177.16, ALogP 0.83, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): Cc1cccc2c1NC(=O)C2=O
InChIKey: UEHZKEABUOAZSH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAAO using D-KYN as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FP-6300-based fluorescence spectrometry
Measurement: IC50 = 13140 nM (pChEMBL 4.880000114440918)
Descriptors: MW 161.16, ALogP 1.13, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): O=C1Nc2c(Cl)cccc2C1=O
InChIKey: MPLXQMMMGDYXIT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): O=C1Nc2c(C(=O)O)cccc2C1=O
InChIKey: ROODQCZSWXEDJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 191.14, ALogP 0.52, HBA 3, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VDLOJRUTNRJDJO-ZYNSJIGGSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal brush border membrane isomaltase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 193.2, ALogP -3.48, HBA 6, HBD 6, PSA 127.17, QED 0.26
Compound (SMILES): O=C1Nc2c(Cl)cc(Cl)cc2C1=O
InChIKey: AYGGQJHJRFZDFH-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1C(=O)N(CN2CCCCC2)c2ccccc21
InChIKey: SUNRAOPHWRLAPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 8.57 nM (pChEMBL 8.069999694824219)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): O=C1C(=O)N(CN2CCOCC2)c2ccccc21
InChIKey: ZRUIMDMDIRQCKV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 0.51, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): CCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21
InChIKey: GQEQKTGRIPEAKW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 315.46, ALogP 5.14, HBA 2, HBD 0, PSA 37.38, QED 0.42
Compound (SMILES): CC(=O)N1C(=O)C(=O)c2ccccc21
InChIKey: LPGDEHBASRKTDG-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 189.17, ALogP 0.76, HBA 3, HBD 0, PSA 54.45, QED 0.57
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: VEBLIIOSJXGVAW-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human iCE using o-NPA as substrate by spectrophotometric assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 271.7, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: KGRJPLRFGLMQMV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.15, ALogP 3.72, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): Nc1nc(OCCc2cccs2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BVOKQKZIUWGDTK-SDBHATRESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 393.43, ALogP -0.3, HBA 11, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UIPASAROPWUJRQ-NVQRDWNXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.43, ALogP 0.12, HBA 10, HBD 5, PSA 164.56, QED 0.29
Compound (SMILES): Nc1nc(OCCc2cc[nH]c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OBDCLFIHFXHMSJ-SDBHATRESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 376.37, ALogP -1.03, HBA 10, HBD 5, PSA 164.56, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(CCOc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2c1
InChIKey: HIDGDYNRSPJOMR-WVSUBDOOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 456.46, ALogP 0.13, HBA 11, HBD 5, PSA 173.79, QED 0.26
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(O)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CPKNPTKTLVLFFU-NVQRDWNXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.43, ALogP -0.17, HBA 11, HBD 6, PSA 184.79, QED 0.23
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(F)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VEJNLHIDLOHNST-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 444.42, ALogP 0.26, HBA 10, HBD 5, PSA 164.56, QED 0.28
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(Cl)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RBLGZQGAVZQMSY-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 460.88, ALogP 0.78, HBA 10, HBD 5, PSA 164.56, QED 0.28
Compound (SMILES): O=C(Nc1cccnc1)c1cccs1
InChIKey: UPLHUDRMLWWFRE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.25, ALogP 2.4, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(Br)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZUYSJPWNKBPSJB-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(OCCc4c[nH]c5ccccc45)nc32)[C@H](O)[C@@H]1O
InChIKey: LMJAPBLXLKIKOZ-GRXQJBFDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 989 nM (pChEMBL 6)
Descriptors: MW 467.49, ALogP 0.27, HBA 10, HBD 5, PSA 173.43, QED 0.26
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(I)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RPHVWFYWABZLPJ-NVQRDWNXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 552.33, ALogP 0.73, HBA 10, HBD 5, PSA 164.56, QED 0.22
Compound (SMILES): Nc1nc(OCCc2c[nH]c3cc(Cl)ccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QEBJMUICJFPGLR-NVQRDWNXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 460.88, ALogP 0.78, HBA 10, HBD 5, PSA 164.56, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=N)N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QMUIGEKTFVSTGA-FLNNQWSLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 350.34, ALogP -2.11, HBA 9, HBD 6, PSA 184.29, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@@H](O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WOAZCBPWCCREDO-UQDAOCEXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Receptor-stimulated activity in CHO cells stably transfected with Human recombinant Adenosine A2B receptor using [3H]NECA as radioligand
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 438.44, ALogP -0.75, HBA 10, HBD 5, PSA 168.64, QED 0.33
Compound (SMILES): Nc1nc(OCCc2c[nH]c3cc(Br)ccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OXLUZSPXALFOBX-NVQRDWNXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26
Compound (SMILES): CCOc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NFMJXEMKAVCGPF-IOSLPCCCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 311.3, ALogP -1.58, HBA 10, HBD 4, PSA 148.77, QED 0.52
Compound (SMILES): Nc1nc(OCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VHMUQIWMOXQFBP-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.44, ALogP 0.37, HBA 10, HBD 4, PSA 148.77, QED 0.55
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccco1
InChIKey: DWJOEJDGHVXXEB-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 223.62, ALogP 2.55, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): Nc1nc(OCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LNJMSJMYTVMMGS-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 387.4, ALogP -0.36, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UDWLAWJOABGYPL-SCFUHWHPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.42, ALogP 0.03, HBA 10, HBD 4, PSA 148.77, QED 0.4
Compound (SMILES): Nc1nc(OCCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VZCKGCMWUBEJIH-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 415.45, ALogP 0.42, HBA 10, HBD 4, PSA 148.77, QED 0.38
Compound (SMILES): Nc1nc(OCCc2cccc(F)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VJSICGUJMFZSKL-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1cccs1
InChIKey: DJOJRYLDSBEZMU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 49736.1 nM (pChEMBL 4.300000190734863)
Descriptors: MW 240.31, ALogP 1.94, HBA 4, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): Nc1nc(OCCc2ccc(F)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WJXSIJUIBOTFHQ-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LCDBQJZQQFLFGG-QTQZEZTPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 437.46, ALogP 0.79, HBA 10, HBD 4, PSA 148.77, QED 0.34
Compound (SMILES): CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-NXWOVTFFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: relative affinity against dopamine transporter using WIN-35428 as radioligand
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): COC(=O)C1(c2ccc(C)cc2)CC1CN1CCC(O)(c2ccccc2)CC1
InChIKey: BDSYECBSUUOPCT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatum dopamine D2 receptor
Measurement: Ki = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.5, ALogP 3.41, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): Oc1ccc(/C=N/Nc2ccccc2)cc1
InChIKey: YHAWESUIYFBDOI-GXDHUFHOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 212.25, ALogP 2.84, HBA 3, HBD 2, PSA 44.62, QED 0.61
Compound (SMILES): O=C1C=C(N2CCOCC2)CC(c2ccccc2)C1
InChIKey: VLZQFDDJCCNSCZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.33, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1
InChIKey: XRKYMMUGXMWDAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by radiometric phosphate incorporation assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 395.51, ALogP 4.76, HBA 6, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-DCAQKATOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig full length Cal1 after using SucLLVYAMC as substrate by FRET assay
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O
InChIKey: IECPWNUMDGFDKC-MZJAQBGESA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake in canalicular membrane vesicles of rat liver
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 516.72, ALogP 5.67, HBA 5, HBD 3, PSA 104.06, QED 0.25
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-BIIVOSGPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 267.25, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Compound was tested for inhibition human Cathepsin E
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br
InChIKey: WOVKYSAHUYNSMH-RRKCRQDMSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67602 nM (pChEMBL 4.170000076293945)
Descriptors: MW 307.1, ALogP -1.06, HBA 6, HBD 3, PSA 104.55, QED 0.65
Compound (SMILES): CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: YUMYYTORLYHUFW-ZUDLOMHPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 10 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.69, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: SKFPOSFEIUNPPF-YYSPBGNDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 606.79, ALogP 3.81, HBA 6, HBD 4, PSA 127.84, QED 0.22
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(=O)(=O)N(C)C)c1)c1ccccc1
InChIKey: RTCBCUCWGQILHI-ZDERHKTGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 607.78, ALogP 2.87, HBA 6, HBD 4, PSA 131.08, QED 0.22
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NCNC(=O)c2ccccc2O)[C@H](O)[C@H](C)O1
InChIKey: XEXRSNKGQVJRPG-DKNGMFFESA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBM7
Assay: Growth inhibition of MDA-MB-435 cells containing antiestrogen binding sites
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 692.67, ALogP 0.73, HBA 14, HBD 8, PSA 241.41, QED 0.09
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO/N=C/c2ccc(O)c(C(=O)NCN[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)cc1)c1ccccc1
InChIKey: ZONUJWGGPOQYBT-WIOUYFHVSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBM7
Assay: Growth inhibition of MDA-MB-435 cells containing antiestrogen binding sites
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1223.34
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): CC(Oc1ccccc1-c1cccs1)C1=NCCN1
InChIKey: LJLYHROZJUTILK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): Cc1ccccc1-c1ccccc1OC(C)C1=NCCN1
InChIKey: PJHALOKEQHBBKK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 280.37, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCSCC2)cc1
InChIKey: PSKIOMJBUJPQBG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 383.49, ALogP 1.88, HBA 6, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CC[S+]([O-])CC2)cc1
InChIKey: NPIXRIRDKCZNLD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 399.49, ALogP 0.9, HBA 6, HBD 2, PSA 115.76, QED 0.32
Compound (SMILES): Cc1cccc(-c2ccccc2OC(C)C2=NCCN2)c1
InChIKey: OITKDPXYSUWTOJ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.37, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): Cc1ccc(-c2ccccc2OC(C)C2=NCCN2)cc1
InChIKey: FVORBSYXXHDBGZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 280.37, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCNCC2)cc1
InChIKey: RLWLGGMXWQFGGX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.44, ALogP 0.74, HBA 6, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(OC(C)(C)C)CC2)cc1
InChIKey: VAQBMYMELLMZQZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 438.55, ALogP 2.18, HBA 7, HBD 2, PSA 105.17, QED 0.38
Compound (SMILES): Nc1nc(N2CCN3CCC[C@@H]3C2)cc2nc(-c3ccco3)nn12
InChIKey: DBVSAWLRBJEGLH-LLVKDONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.38, ALogP 1.25, HBA 8, HBD 1, PSA 88.72, QED 0.76
Compound (SMILES): CC(Oc1ccccc1-c1cccc(O)c1)C1=NCCN1
InChIKey: XGMNRALXOWECNG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(C(C)=O)CC2)cc1
InChIKey: MDNQMINKKFNDQI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.48, ALogP 0.99, HBA 6, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: CWGOBWMKFRWKPM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 470.55, ALogP 2.29, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC(Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
InChIKey: NMSAVNXFCXMJJY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CC(Oc1ccccc1-c1cccc(N)c1)C1=NCCN1
InChIKey: YVSAGYHRJDVYHG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.36, ALogP 2.7, HBA 4, HBD 2, PSA 59.64, QED 0.85
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: LJPYOTNMYOBJHB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 434.51, ALogP 1.38, HBA 6, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): CC(Oc1ccccc1-c1cccc(F)c1)C1=NCCN1
InChIKey: OOYTZYZXCMCMSZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 284.33, ALogP 3.26, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity towards rat clonal Alpha-1D adrenergic receptor
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): c1ccc(-c2ccccc2C2OC2C2=NCCN2)cc1
InChIKey: BTPMSDTWDTXFNP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 264.33, ALogP 2.8, HBA 3, HBD 1, PSA 36.92, QED 0.87
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: YJZSNVXLDDRADS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 525.47, ALogP 3.94, HBA 6, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: KRJQQXQOPZJOSC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.54, ALogP 2.4, HBA 6, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CCCCCCC(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: VMCQYTNLTZJCIG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 329.42, ALogP 2.31, HBA 5, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CC#CCOc1ccc(SC(CCCCCC)C(=O)NO)cc1
InChIKey: HIBWRSXXRMHOLM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 335.47, ALogP 4.03, HBA 4, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: SEFCVQRMTNTWJO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 507.41, ALogP 2.78, HBA 6, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: XAUUSUAZNMIGRK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.51, ALogP 2.01, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(CCCCCC)C(=O)NO)cc1
InChIKey: TXIMSNHHNJBLTN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 367.47, ALogP 2.71, HBA 5, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)C(C)C)cc1
InChIKey: JUKIJVGLFPZICB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.39, ALogP 2.71, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: MNQFMKHWJNOSIX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 521.43, ALogP 3.17, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C(C)C)cc1
InChIKey: KTMMYBDZBIJPLY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 325.39, ALogP 1.39, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)c2ccccc2)cc1
InChIKey: CDIBBFPULKXHGN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.41, ALogP 3.43, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIKey: QFAMXNMLWJDJPV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 472.56, ALogP 2.41, HBA 7, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)c2ccccc2)cc1
InChIKey: XWQYRXPGPDOWAJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 359.4, ALogP 2.11, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)c2ccc(OC)cc2)cc1
InChIKey: VEMPUXZNKSUVFD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.43, ALogP 3.44, HBA 5, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)c2ccc(OC)cc2)cc1
InChIKey: NOIOOWNKXMUESY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.43, ALogP 2.12, HBA 6, HBD 2, PSA 101.93, QED 0.43
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)C2CCCCC2)cc1
InChIKey: ILUVAAMGYFXXGD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 333.45, ALogP 3.64, HBA 4, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): CC(Oc1ccccc1-c1cccnc1)C1=NCCN1
InChIKey: AFWQDDUMQAQVSC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 267.33, ALogP 2.52, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCCCC2)cc1
InChIKey: MKEVHBFZBURDHJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.45, ALogP 2.32, HBA 5, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCOCC2)cc1
InChIKey: IWSABXACJQMTBL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 367.42, ALogP 1.16, HBA 6, HBD 2, PSA 101.93, QED 0.44
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: JDFLTRXXHVSTHR-OCSRFSMESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Functional activity at human EP4 receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.47, ALogP 3.42, HBA 3, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): CCCCC[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: VQNWSLIWEXGOQR-OALUTQOASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Functional activity at human EP4 receptor
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.48, ALogP 3.64, HBA 3, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)s1
InChIKey: XSQGDFANXYXTME-ODYMAQSMSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Functional activity at human EP4 receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.5, ALogP 3.48, HBA 4, HBD 2, PSA 77.84, QED 0.49
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCC2CCC2)cc1
InChIKey: ZWUOWFXIMDPFSC-UNERYHBUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Functional activity at human EP4 receptor
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 371.48, ALogP 3.42, HBA 3, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2CC[C@@H](O)CCC2CCC2)cc1
InChIKey: BTPQFLLVGLESRX-PMACEKPBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Functional activity at human EP4 receptor
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.49, ALogP 3.64, HBA 3, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIKey: ZWXKGRPSESCVJB-RBJONROZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Functional activity at human EP4 receptor
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 423.51, ALogP 3.22, HBA 4, HBD 2, PSA 87.07, QED 0.57
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc([C@H](O)CC[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIKey: DQBNEYSJJSAOQB-AHKZPQOWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 492.02, ALogP 6.06, HBA 3, HBD 2, PSA 77.84, QED 0.38
Compound (SMILES): O=C(O)CSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: MHUVOMTZDXDBOB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 523.83, ALogP 4.79, HBA 3, HBD 2, PSA 65.98, QED 0.34
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCC(=O)O
InChIKey: LDTVAEAOOFGOEC-OZVGAOPWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 357.52, ALogP 3.07, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]cnc2c1Br
InChIKey: LOEIRDBRYBHAJB-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P67874
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 433.72, ALogP 4.61, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: SLPJGDQJLTYWCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 476.79, ALogP 4.68, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCCN(C)CC3)n2)c1
InChIKey: CFXVMISMBBBSCO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.62, ALogP 2.84, HBA 9, HBD 2, PSA 98.75, QED 0.59
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1C
InChIKey: WFQHVWNFYYLZHM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 490.82, ALogP 4.69, HBA 3, HBD 0, PSA 21.06, QED 0.43
Compound (SMILES): C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(-c2cccc(F)c2-c2nnn(C)n2)cc1
InChIKey: OMBKLIDWTOUDSR-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Binding affinity to rabbit bradykinin B1 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.93, ALogP 4.76, HBA 8, HBD 2, PSA 121.41, QED 0.38
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIKey: ALKZGOAMUXQFJR-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Binding affinity to rabbit bradykinin B1 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.36, ALogP 5.87, HBA 6, HBD 2, PSA 104.11, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: OSIDXFCEXZWGRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.39, ALogP 5.47, HBA 3, HBD 4, PSA 95.83, QED 0.36
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Binding constant for FLT4 kinase domain
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: HQPNLIKXAPLWBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41