lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc2ccccc2c1
InChIKey: RJTJVVYSTUQWNI-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 156.23, ALogP 3.4, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): Oc1ccc2cc(-c3cc(F)c(O)c(F)c3)ccc2c1Cl
InChIKey: AHELSLCUIPWEII-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 306.69, ALogP 4.85, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Cc1c(O)cc(C#N)c2cc(-c3ccc(O)c(F)c3)ccc12
InChIKey: NLFHVYVHJAOOCP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 293.3, ALogP 4.24, HBA 3, HBD 2, PSA 64.25, QED 0.71
Compound (SMILES): N#Cc1cc(O)c(Cl)c2ccc(-c3ccc(O)cc3)cc12
InChIKey: PEONKJNVFIKXTH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 295.73, ALogP 4.44, HBA 3, HBD 2, PSA 64.25, QED 0.7
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCNCC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: OHLKZUDLMAFIQI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.48, ALogP 6.3, HBA 7, HBD 2, PSA 73.21, QED 0.31
Compound (SMILES): CCOc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCN(C)CC5)c4)sc23)c(Cl)cc1Cl
InChIKey: CHFMVOVWMVEJEK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 558.56, ALogP 7.09, HBA 8, HBD 1, PSA 64.42, QED 0.26
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CC(F)(F)F)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: KNCMFVBGBJGBGI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 511.41, ALogP 4.32, HBA 9, HBD 2, PSA 119.47, QED 0.28
Compound (SMILES): OCCCCn1cnc2c(O)nc(Sc3ccccc3)nc21
InChIKey: LBWXYROZKFEXSF-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.39, ALogP 2.46, HBA 7, HBD 2, PSA 84.06, QED 0.54
Compound (SMILES): OCCCCn1cnc2c(O)nc(Oc3ccccc3)nc21
InChIKey: ZANJSOMEOBGPQG-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.32, ALogP 2.1, HBA 7, HBD 2, PSA 93.29, QED 0.68
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)OCO/N=[N+](\[O-])N1CCCC1
InChIKey: GQYASZUFOLJZBK-ICFOKQHNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against COX-2 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP 1.63, HBA 7, HBD 0, PSA 103.5, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cc[nH]n1
InChIKey: PSVDWAXSANVRSO-SCUASFONSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 308.38, ALogP 0.86, HBA 4, HBD 4, PSA 107.11, QED 0.62
Compound (SMILES): c1ccc2c(c1)C1CNCC2C1
InChIKey: COMHUAMOJSTCMM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of human IMR32 cells
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 159.23, ALogP 1.86, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): C[C@@H](c1ccc(-c2ccccn2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: HXZHPJGWMUTRPF-IMEUVMEPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 327.4, ALogP 2.75, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)nc1
InChIKey: WWGXPJUVPNDVAZ-VQHVLOKHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 338.41, ALogP 3.8, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccccc2)CN1
InChIKey: RKROPGBCMUTWAF-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 284.36, ALogP 1.34, HBA 4, HBD 2, PSA 68.16, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(F)F
InChIKey: DGBVAGDUQYFDPL-MEWQQHAOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 304.34, ALogP 1.75, HBA 3, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\Cl
InChIKey: XNNRYJDFIFYKET-MLBAOAEZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 302.8, ALogP 1.72, HBA 3, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): CN(C)Cc1ccc(-c2cc3ncc(C#N)c(Nc4ccc(Cl)cc4Cl)c3s2)cc1
InChIKey: GGKTYOMUUJNCLT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 453.4, ALogP 6.95, HBA 5, HBD 1, PSA 51.95, QED 0.36
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: DSBPVMDUESDKNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 lck tyrosine kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.41, ALogP 3.52, HBA 9, HBD 2, PSA 119.47, QED 0.43
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4n[nH]c(C)n4)c(C(C)C)c23)c(F)cc1F
InChIKey: KPPYNHRMNFKBRA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.43, ALogP 3.26, HBA 8, HBD 3, PSA 122.12, QED 0.39
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: NHVNXKFIZYSCEB-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA-dependent DNA polymerase activity of HIV 1 reverse transcriptase assessed as incorporation of dTMP by burst assay using DNA/DNA Primer/Template combination
Measurement: Kd = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 482.17, ALogP -1.16, HBA 11, HBD 6, PSA 244.14, QED 0.24
Compound (SMILES): O=C(CC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1
InChIKey: MXBSXMTYLIFNSZ-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 457.29, ALogP 5.32, HBA 3, HBD 0, PSA 57.69, QED 0.39
Compound (SMILES): O=C(CC1(CC(=O)c2ccc(F)cc2F)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1F
InChIKey: YDBQQPRWAHHCPH-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 629.39, ALogP 7.38, HBA 4, HBD 0, PSA 74.76, QED 0.12
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CC(C)C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: OSPKANQURMXUIE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 485.5, ALogP 4.41, HBA 9, HBD 2, PSA 119.47, QED 0.35
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CC5CC5)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: BRKGRQVBHFZISR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 483.48, ALogP 4.17, HBA 9, HBD 2, PSA 119.47, QED 0.36
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccccc4)c(O)ccc3c2)cc1
InChIKey: INNGVLJQICTRAF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 312.37, ALogP 5.59, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): Cc1c(O)ccc2cc(-c3ccc(O)cc3)ccc12
InChIKey: FGIUXCLAHODWKV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 250.3, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12
InChIKey: NSSOSHDCWCMNDM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 279.27, ALogP 3.93, HBA 3, HBD 2, PSA 64.25, QED 0.71
Compound (SMILES): Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)c(F)c1
InChIKey: XIWROJLPONIAKV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 288.7, ALogP 4.71, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): Oc1ccc2cc(-c3cc(F)c(O)cc3F)ccc2c1
InChIKey: VLJUOFGVEJAFFK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 272.25, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): C=Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12
InChIKey: VNGNAISMEPJWAM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 280.3, ALogP 4.7, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C(=O)N(C)C)cc4)sc23)c(Cl)cc1Cl
InChIKey: WPAKLLISLBGJNN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.41, ALogP 6.6, HBA 6, HBD 1, PSA 78.25, QED 0.34
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCO/N=[N+](\[O-])N(C)C)cc1
InChIKey: GUPNQDAVUGSUQK-ZPHPHTNESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against COX-2 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.39, ALogP 2.86, HBA 5, HBD 0, PSA 77.2, QED 0.18
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCO/N=[N+](\[O-])N1CCCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LCHVKQXIWFWJBC-WCTVFOPTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against COX-2 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.94, ALogP 4.25, HBA 8, HBD 0, PSA 108.43, QED 0.11
Compound (SMILES): Oc1ccc(-c2ccc3cc(O)ccc3c2)cc1
InChIKey: SKPPZWVFPOQPOT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Cc1cc(O)ccc1-c1ccc2c(Cl)c(O)ccc2c1
InChIKey: GGWIHGXEDCXOIL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 284.74, ALogP 4.88, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): N#Cc1cc(O)cc2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: NICMQGUSJRULBD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 279.27, ALogP 3.93, HBA 3, HBD 2, PSA 64.25, QED 0.71
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(N5CCOCC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: IGFDTZGDYFGNIJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated proliferation of rat 2 fibroblasts
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 511.43, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccccc2)cc1
InChIKey: AVMIAJAOFXDOSN-SDNWHVSQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 279.38, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3nc[nH]n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: KIRWCPRGFOIQRZ-CNWLADHASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 393.47, ALogP 3.14, HBA 4, HBD 2, PSA 87.9, QED 0.7
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3noc(C4CC4)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LIVBJUSIQVANEH-CGTVCRRMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 434.51, ALogP 4.28, HBA 5, HBD 1, PSA 85.25, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2cncnc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: PJWPCNTZTSZEMM-BZJVTDFFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.14, HBA 4, HBD 1, PSA 72.11, QED 0.93
Compound (SMILES): COc1ccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: DDBYMJWMCRHQKD-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 356.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cerebral cortex
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCN(CC)CCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
InChIKey: NVBXFYRVSMCVKN-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.34, ALogP 4.64, HBA 3, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): Oc1ccc2ccc(-c3ccccc3)cc2c1
InChIKey: MLFRZWHPLMDWES-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 3405 nM (pChEMBL 5.46999979019165)
Descriptors: MW 220.27, ALogP 4.21, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Oc1ccc(-c2ccc3ccccc3c2)cc1
InChIKey: NIRHUNSXEDESLN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 220.27, ALogP 4.21, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): N#Cc1cc(-c2ccc(O)cc2)cc2ccc(O)c(Br)c12
InChIKey: XSODNSMEBNRYBI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 340.18, ALogP 4.55, HBA 3, HBD 2, PSA 64.25, QED 0.68
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)cc4)sc23)c(Cl)cc1Cl
InChIKey: FMPKXEPHZSWUKR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 483.42, ALogP 6.96, HBA 6, HBD 1, PSA 61.18, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1c[nH]cn1
InChIKey: QCTJQJCCKGQBRZ-CIQGVGRVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 308.38, ALogP 0.86, HBA 4, HBD 4, PSA 107.11, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCCC(C)(C(=O)OC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(OC(C)=O)ccc5CC[C@@H]34)[C@@H]1CC2
InChIKey: OUJQRQRBNRGQTC-PWAHEJKMSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.78, ALogP 7.33, HBA 7, HBD 0, PSA 95.97, QED 0.2
Compound (SMILES): OCCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: KMRCGZGGXPKXEO-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 285.31, ALogP 1.66, HBA 7, HBD 3, PSA 96.09, QED 0.66
Compound (SMILES): C/C=C/[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: NDSRVEVPEHGDQY-XFORJOMPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 282.38, ALogP 1.54, HBA 3, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): C=C[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: PHVNBKLWNINRKE-YVECIDJPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 268.36, ALogP 1.15, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Cl)cc5Cl)c4s3)cc2)CC1
InChIKey: AQGAWUCGCDILPG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated proliferation of rat 2 fibroblasts
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 508.48, ALogP 6.63, HBA 6, HBD 1, PSA 55.19, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1
InChIKey: LVSMGZPRGNASEC-SDNWHVSQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 309.41, ALogP 4.64, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): C/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)(C)C)cc1
InChIKey: KMBWCPFCZKOCQV-FYWRMAATSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 351.45, ALogP 4.8, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: VDXVALVOGQAVKM-FPYGCLRLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 299.3, ALogP 3.25, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: OMDCEWWJFMHPMT-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 323.39, ALogP 4.36, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): Oc1ccc(-c2cc(F)c3c(Cl)c(O)ccc3c2)cc1
InChIKey: OYUGBGZDLCAQEA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 288.7, ALogP 4.71, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CC#Cc1cc(O)cc2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: PJDPJIQEDZWPOU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 292.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): O=Cc1cc(O)cc2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: MKLXMJUHEZXHPX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 282.27, ALogP 3.87, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)s4)sc23)c(Cl)cc1Cl
InChIKey: YIJLYBWXWQTHMW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 544.53, ALogP 6.7, HBA 8, HBD 1, PSA 64.42, QED 0.29
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4ncc(C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: STINDBVFOPRZHE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.43, ALogP 4.13, HBA 8, HBD 2, PSA 106.58, QED 0.43
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(NC(=O)C(=O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: DGKDBAFVRWNOPJ-YUAXJFSXSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Dissociation constant value against growth factor receptor bound protein 2
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 742.83, ALogP 2.72, HBA 8, HBD 7, PSA 239.02, QED 0.13
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CC(=O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: WDSHANHIKDRCCI-AZSCFGFUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Dissociation constant value against growth factor receptor bound protein 2
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 713.83, ALogP 3.32, HBA 7, HBD 6, PSA 209.92, QED 0.18
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CP(=O)(O)Cc4ccccc4)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: WWHGZGAMKKXJAA-SSXRZIRRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Dissociation constant value against growth factor receptor bound protein 2
Measurement: Kd = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 823.93, ALogP 5.67, HBA 7, HBD 6, PSA 209.92, QED 0.08
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CP(C)(=O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: ZWNYXQUNZTULFN-BIZYRGMISA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Dissociation constant value against growth factor receptor bound protein 2
Measurement: Kd = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 747.83, ALogP 4.1, HBA 7, HBD 6, PSA 209.92, QED 0.14
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(C(C(=O)O)C(=O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: ZUXPTLXJHBSAQT-YUAXJFSXSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Dissociation constant value against growth factor receptor bound protein 2
Measurement: Kd = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 757.84, ALogP 2.95, HBA 8, HBD 7, PSA 247.22, QED 0.12
Compound (SMILES): Oc1cc(F)c(-c2ccc3c(Cl)c(O)ccc3c2)c(F)c1
InChIKey: LIGCNYLVJJWYIY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 306.69, ALogP 4.85, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): CCc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NOC)c(F)cc4F)c3c2C(C)C)o1
InChIKey: WJZSUSVUKVZGLF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 457.44, ALogP 3.78, HBA 9, HBD 2, PSA 119.47, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)OCCO2
InChIKey: LKWLSWRZAHNXEC-FPYGCLRLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 326.31, ALogP 3.02, HBA 5, HBD 1, PSA 90.7, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c(Br)c1
InChIKey: YKLIYBKLZMPPHA-WEVVVXLNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 416.32, ALogP 5.17, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: DHGVVSQOBPUMLY-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 559.56, ALogP 4.78, HBA 5, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)c1ccccc1
InChIKey: YUAXCTRBLMOWPS-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 621.63, ALogP 6.08, HBA 5, HBD 2, PSA 64.68, QED 0.2
Compound (SMILES): NCCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: LDKZCTCDXVIBCI-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 602.63, ALogP 4.5, HBA 6, HBD 3, PSA 90.7, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=C1C(Cc2cccc(C(F)(F)F)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: OBYFNBGQXLBDCA-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 479.29, ALogP 6.17, HBA 2, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): Fc1ccc2ccccc2c1
InChIKey: BAGQBTMEEISJLK-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 146.16, ALogP 2.98, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C/Cl
InChIKey: XNNRYJDFIFYKET-RCCWOMQKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 302.8, ALogP 1.72, HBA 3, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(CCO)CC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: UMSARDQQPLVVRZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 568.53, ALogP 6, HBA 8, HBD 2, PSA 84.65, QED 0.27
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)(F)F)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: JLXBHBVYBGZIEY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.38, ALogP 4.23, HBA 9, HBD 2, PSA 119.47, QED 0.3
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CN(C)C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: INAKLRUQHGHALE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 486.48, ALogP 3.28, HBA 10, HBD 2, PSA 122.71, QED 0.36
Compound (SMILES): Oc1ccc(-c2ccc3cc(O)ccc3c2)c(Cl)c1
InChIKey: FNSIACDWDZGUHN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 270.71, ALogP 4.57, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CC#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12
InChIKey: IXKATZGQFWKGLK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 292.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): N#Cc1cc(-c2ccc(O)cc2F)cc2ccc(O)cc12
InChIKey: TYKGMSWZEALPBQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 279.27, ALogP 3.93, HBA 3, HBD 2, PSA 64.25, QED 0.71
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CCN(C)C)cc4)sc23)c(Cl)cc1Cl
InChIKey: XALIWWFTJCTOQR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 497.45, ALogP 7, HBA 6, HBD 1, PSA 61.18, QED 0.3
Compound (SMILES): Oc1ccc2cc(-c3ccccc3O)ccc2c1
InChIKey: SMFVAKMYNVSVKJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C(C)(C)C)ccc1/C=C/C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: JJGNSBUTFNARPJ-YRNVUSSQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.48, ALogP 4.58, HBA 5, HBD 1, PSA 73.86, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CC2CCC(C2)C1
InChIKey: DDVQYGCPVJHCFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 396.89, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): Clc1cccc2ccccc12
InChIKey: JTPNRXUCIXHOKM-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 162.62, ALogP 3.49, HBA 0, HBD 0, PSA 0, QED 0.56
Compound (SMILES): Cc1ccc2cc(C)ccc2c1
InChIKey: YGYNBBAUIYTWBF-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): Cc1ccc2ccc(C)cc2c1
InChIKey: LRQYSMQNJLZKPS-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5cc(OC)c(Cl)cc5Cl)c4s3)cc2)CC1
InChIKey: IWOICWOWBDKNPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 552.53, ALogP 7.03, HBA 7, HBD 1, PSA 64.42, QED 0.27
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C5CC5)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: QAGLJDWYCCJEHH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.45, ALogP 4.09, HBA 9, HBD 2, PSA 119.47, QED 0.39
Compound (SMILES): CN1CCN(Cc2cc(-c3cc4ncc(C#N)c(Nc5ccc(Cl)cc5Cl)c4s3)cs2)CC1
InChIKey: KONODHZGTPQJHO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 514.51, ALogP 6.69, HBA 7, HBD 1, PSA 55.19, QED 0.32
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ncc[nH]1
InChIKey: OXAUCDOFOIDGRU-YVECIDJPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 308.38, ALogP 0.86, HBA 4, HBD 4, PSA 107.11, QED 0.62
Compound (SMILES): O=C(O)CCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: HIWFCUMPTUKUKY-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.32, ALogP 2.14, HBA 7, HBD 3, PSA 113.16, QED 0.64
Compound (SMILES): CC1(COC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: SYOKLRCUKUPRMN-ZFHJGKNLSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 516.72, ALogP 7.36, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): Oc1cccc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: VHWBXEUHUQDHDH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Oc1ccc2cc(-c3ccc(O)c(Cl)c3)ccc2c1
InChIKey: UVRXGDFVCKYIGU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 270.72, ALogP 4.57, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1Cl
InChIKey: FWRUMAVROMTQMY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 305.16, ALogP 5.22, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): C[C@@H](c1ccc(-c2nccs2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: NIVDLYVXDKXSJN-XERWJBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 333.43, ALogP 2.81, HBA 4, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(C(N)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QZACLEXBVGBUKW-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 369.44, ALogP 2.45, HBA 3, HBD 2, PSA 89.42, QED 0.85
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: MBTVJGVVXHCRCZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 608.77, ALogP 3.29, HBA 10, HBD 0, PSA 129.59, QED 0.4
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2nccn2C)Cc2cc(C#N)ccc21
InChIKey: VCBCUVKYTUDCRS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.65, ALogP 1.56, HBA 9, HBD 1, PSA 129.15, QED 0.5
Compound (SMILES): COC(=O)C1C2CCC(CC1c1cccc(F)c1)N2
InChIKey: CKYDEMLAGYDNBA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cerebral cortex
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 263.31, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Oc6ccccc6)cc5)c4s3)cc2)CC1
InChIKey: PIGBGWFSVCHGQW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.69, ALogP 7.12, HBA 7, HBD 1, PSA 64.42, QED 0.24
Compound (SMILES): Oc1ccc(-c2ccc3cc(O)ccc3c2)c(F)c1
InChIKey: MAFQDFZNSVYFEW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4noc(C)n4)c(C(C)C)c23)c(F)cc1F
InChIKey: QJEWQEBJOYXWAW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.41, ALogP 3.52, HBA 9, HBD 2, PSA 119.47, QED 0.43
Compound (SMILES): N#Cc1cc(O)c(Br)c2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: DSGIEWLMQGUMOC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 358.17, ALogP 4.69, HBA 3, HBD 2, PSA 64.25, QED 0.66
Compound (SMILES): N#Cc1cc(O)c(C#N)c2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: SIZISAONCQJXPH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 304.28, ALogP 3.8, HBA 4, HBD 2, PSA 88.04, QED 0.72
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3nnco3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: BUKGSAOESUCUJX-CNWLADHASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.45, ALogP 3.4, HBA 5, HBD 1, PSA 85.25, QED 0.72
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3n[nH]c(O)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XNBFCLMZUIVXFO-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.46, ALogP 2.85, HBA 5, HBD 3, PSA 108.13, QED 0.6
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3c[nH]c(O)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OLLHCEDYEKTRMD-YAKSYVJYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 408.48, ALogP 3.45, HBA 4, HBD 3, PSA 95.24, QED 0.6
Compound (SMILES): C[C@@H](c1ccc(-c2ccncc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RQSBRPGNWHJRQL-QVVOIHHZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 327.4, ALogP 2.75, HBA 3, HBD 1, PSA 59.22, QED 0.94