lovingscience/chembl-v37-raw-activities huggingface dataset:
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 A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 308.38, ALogP 0.86, HBA 4, HBD 4, PSA 107.11, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccccc2)c1
InChIKey: OMKDCTIYUUPVEG-HHHXNRCGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 482.97, ALogP 6.34, HBA 3, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): O=C(O)CCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: HIWFCUMPTUKUKY-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.44, ALogP 2.45, HBA 3, HBD 2, PSA 89.42, QED 0.85
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested against HIV-1 reverse transcriptase (HIV-1 RT) with poly(rA)/(dT)12-18 as template and [methyl-3H]-dTTP as competing substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
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 (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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 (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Inhibition of [3H]nisoxetine binding to rat cerebral cortex norepinephrine transporter
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
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 Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 531.69, ALogP 7.12, HBA 7, HBD 1, PSA 64.42, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccccc2)c1
InChIKey: KQBWZSYRVZDHDZ-RUZDIDTESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 483.96, ALogP 5.73, HBA 4, HBD 1, PSA 71.53, QED 0.37
Compound (SMILES): Oc1ccc(-c2ccc3cc(O)ccc3c2)c(F)c1
InChIKey: MAFQDFZNSVYFEW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): CCCC(CCC)N1CCc2cn(-c3ccc(OC)cc3C)c3nc(C)cc1c23
InChIKey: YVCISLQMBYSJMR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 391.56, ALogP 5.98, HBA 4, HBD 0, PSA 30.29, QED 0.5
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4noc(C)n4)c(C(C)C)c23)c(F)cc1F
InChIKey: QJEWQEBJOYXWAW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.41, ALogP 3.52, HBA 9, HBD 2, PSA 119.47, QED 0.43
Compound (SMILES): CCCCN(C(C)=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: LLGNKGUQNZRPBM-MGBGTMOVSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 561.68, ALogP 6.84, HBA 4, HBD 1, PSA 78.95, QED 0.24
Compound (SMILES): CCCCCN(C(C)=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: VDXRIYLWEMFZLC-UUWRZZSWSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 575.71, ALogP 7.23, HBA 4, HBD 1, PSA 78.95, QED 0.2
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)N(CCCl)CCCl
InChIKey: DGPFERVXJQALKC-WAYWQWQTSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 484.38, ALogP 5.17, HBA 6, HBD 0, PSA 66.46, QED 0.32
Compound (SMILES): N#Cc1cc(O)c(Br)c2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: DSGIEWLMQGUMOC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.4, ALogP 2.75, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: MEFWZNVUKPGNET-UUYOSTAYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 496.4, ALogP 6, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)c(F)c1)N2
InChIKey: KULAZXNGMPXIEL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to rat cerebral cortex norepinephrine transporter
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 281.3, ALogP 2.36, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCOS(C)(=O)=O
InChIKey: AOQFYWYYSOZRIJ-SREVYHEPSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 438.5, ALogP 3.25, HBA 8, HBD 0, PSA 89.52, QED 0.3
Compound (SMILES): CCCC(CCC)N1CCc2cn(-c3ccc(C)cc3Cl)c3nc(C)cc1c23
InChIKey: KZZYCCAWSHGKJQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 395.98, ALogP 6.63, HBA 3, HBD 0, PSA 21.06, QED 0.47
Compound (SMILES): N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)c(F)c12
InChIKey: VIJRDMDCEAXFFA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 297.26, ALogP 4.07, HBA 3, HBD 2, PSA 64.25, QED 0.71
Compound (SMILES): O=Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12
InChIKey: DYHJXPWBSPNTRH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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(C(=O)N5CCN(C)CC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: LTHBPBZNTKBYTC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 552.49, ALogP 6.28, HBA 7, HBD 1, PSA 81.49, QED 0.31
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)(F)S(C)(=O)=O)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: FAYFMVHYNQOQRQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 557.49, ALogP 3.31, HBA 11, HBD 2, PSA 153.61, QED 0.24
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)OCO/N=[N+](\[O-])N(C)C
InChIKey: FCWHFPMBKVUDNL-SQFISAMPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against COX-1 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 1.1, HBA 7, HBD 0, PSA 103.5, QED 0.15
Compound (SMILES): Cc1cc(O)ccc1-c1ccc2cc(O)ccc2c1
InChIKey: YIKDKHNOMWERET-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 250.3, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): N#Cc1cc(-c2cc(F)c(O)c(F)c2)cc2ccc(O)cc12
InChIKey: NTESIIXLFNAOOM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 297.26, ALogP 4.07, HBA 3, HBD 2, PSA 64.25, QED 0.71
Compound (SMILES): N#Cc1cc(O)cc2ccc(-c3ccc(O)cc3)cc12
InChIKey: HUOCEVUZDQCOIE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 261.28, ALogP 3.79, HBA 3, HBD 2, PSA 64.25, QED 0.7
Compound (SMILES): CCCC(CCC)N1CCc2cn(-c3cccc(OC)c3)c3nc(C)cc1c23
InChIKey: XPPYAGFCQDXAHK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 377.53, ALogP 5.67, HBA 4, HBD 0, PSA 30.29, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1OC
InChIKey: GXKPMXKEYHOACC-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 339.44, ALogP 4.65, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1O
InChIKey: YVRVWACMQBVWPH-KPKJPENVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 325.41, ALogP 4.35, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3noc(O)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JBKHAQYLKBWMEJ-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.45, ALogP 3.11, HBA 6, HBD 2, PSA 105.48, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccc(F)cc2)c1
InChIKey: IVDSFDCOHULLMD-HHHXNRCGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 500.96, ALogP 6.48, HBA 3, HBD 1, PSA 58.64, QED 0.34
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCO
InChIKey: DISFYRJMFSOUIM-SREVYHEPSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 374.43, ALogP 3.65, HBA 6, HBD 1, PSA 66.38, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2C(=O)c2ccccc2)cc1
InChIKey: GKKBODHPYCNSJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 1 (COX-1) in human whole blood
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.4, ALogP 4.4, HBA 4, HBD 0, PSA 64.1, QED 0.6
Compound (SMILES): Oc1ccc(-c2ccc3c(F)c(O)ccc3c2)cc1
InChIKey: VQATUPWMFYRKSD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): N#Cc1c(O)ccc2cc(-c3ccc(O)cc3)ccc12
InChIKey: QZUOTBJDFQFRGT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 261.28, ALogP 3.79, HBA 3, HBD 2, PSA 64.25, QED 0.7
Compound (SMILES): Oc1ccc(-c2cc(Cl)c3c(Cl)c(O)ccc3c2)cc1
InChIKey: YTFVBUBYMJJWQZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 305.16, ALogP 5.22, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCSCC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: WPFRINOXSDZULV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 541.53, ALogP 7.44, HBA 7, HBD 1, PSA 61.18, QED 0.27
Compound (SMILES): CCC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: NHZVBLQIAXLMRS-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 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 298.38, ALogP 0.95, HBA 4, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: RDIUMFZFPCOBIQ-WRWGMCAJSA-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 299.37, ALogP -0.29, HBA 4, HBD 4, PSA 107.53, QED 0.54
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: HFMVLMBTMMMZLG-YTTGMZPUSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 518.66, ALogP 7.42, HBA 3, HBD 1, PSA 58.64, QED 0.23
Compound (SMILES): CN(c1ccccc1)c1nc(O)c2ncn(CCCCO)c2n1
InChIKey: JGFBZXNKUWWOGE-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.36, ALogP 2.07, HBA 7, HBD 2, PSA 87.3, QED 0.68
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCO/N=[N+](\[O-])N2CCCC2)cc1
InChIKey: JSRCNCYDUYCLNS-VZCXRCSSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against COX-1 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 3.39, HBA 5, HBD 0, PSA 77.2, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ccon1
InChIKey: PYAKPWZPYLXDJM-SCUASFONSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 309.37, ALogP 1.12, HBA 5, HBD 3, PSA 104.46, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ccno1
InChIKey: XZMHFZHAAIKOKV-CIQGVGRVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 309.37, ALogP 1.12, HBA 5, HBD 3, PSA 104.46, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(/C=C(/C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)cc1
InChIKey: ZJIDHFOJKAKUDL-HAVVHWLPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 413.52, ALogP 5.93, HBA 3, HBD 1, PSA 47.56, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: WIVDKVOYPFHMLG-FPYGCLRLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.21, ALogP 3.87, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): O=C([C@@H](Cc1ccc(Cl)cc1Cl)NCC1CC1)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: XGKQOTPVQKBYDY-MUUNZHRXSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 571.62, ALogP 5.65, HBA 5, HBD 2, PSA 47.61, QED 0.28
Compound (SMILES): O=C([C@@H](Cc1ccc(Cl)cc1Cl)NCc1nccs1)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: ZTOWELBACSHINK-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 614.67, ALogP 5.89, HBA 7, HBD 2, PSA 60.5, QED 0.2
Compound (SMILES): O=C([C@@H](Cc1ccc(Cl)cc1Cl)NCc1ccccc1)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: PUMWIWZNRUYPJW-WJOKGBTCSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 607.65, ALogP 6.44, HBA 5, HBD 2, PSA 47.61, QED 0.18
Compound (SMILES): COC(=O)C1CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O
InChIKey: DRCHMALUAJMADT-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.87, ALogP 3.83, HBA 5, HBD 0, PSA 77.51, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DWQUIDZKBNATQH-QJOMJCCJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.51, ALogP 6.84, HBA 3, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: XEZJVUZBHGOCAD-RUDMXATFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 311.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: QAXITFSKADWRCD-RUZDIDTESA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 595.62, ALogP 4.2, HBA 6, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCC(O)CC1
InChIKey: RCTIQFHQOVGEJY-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 = 10 nM (pChEMBL 8)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCN3)cc1
InChIKey: BNQXFKPKYAJLIL-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 336.44, ALogP 4.44, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): Oc1cccc(-c2ccc3ccc(O)cc3c2)c1
InChIKey: VEQWNMMVQWDERW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): O=C(Nc1cccnc1)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccccc2)c1
InChIKey: UUIHXMCWNWXRRR-AREMUKBSSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 449.51, ALogP 5.08, HBA 4, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): CCCCc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: JXVPODVZSYHHEU-WJOKGBTCSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.63, ALogP 7.03, HBA 3, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): N#Cc1cc(-c2ccc(O)cc2)cc2ccc(O)cc12
InChIKey: AOWCVRXIHIHAPN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 261.28, ALogP 3.79, HBA 3, HBD 2, PSA 64.25, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1Oc1ccccc1
InChIKey: JCVKEZIUHRWUHU-AREMUKBSSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 482.97, ALogP 6.34, HBA 3, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN(C)C)c4)sc23)c(Cl)cc1Cl
InChIKey: YOZHTHVXSATZGT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 489.45, ALogP 7.02, HBA 7, HBD 1, PSA 61.18, QED 0.32
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc(C)c(C(=O)NOC)c3)c2c1C(C)C
InChIKey: NDYSNQZJNNZBFC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.46, ALogP 3.37, HBA 8, HBD 2, PSA 106.85, QED 0.45
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OC4CCN(C)CC4)c(C(C)C)c23)c(F)cc1F
InChIKey: NZBQAOCZTUIYGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 517.54, ALogP 3.81, HBA 9, HBD 3, PSA 122.12, QED 0.4
Compound (SMILES): CCCC(CCC)N1CCc2cn(-c3ccc(OC)nc3OC)c3nc(C)cc1c23
InChIKey: DLBKNANKHOIPIU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 408.55, ALogP 5.08, HBA 6, HBD 0, PSA 52.41, QED 0.52
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)c(F)cc3F)c2c1C(C)C
InChIKey: BXZXWTOOTLUIAH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.42, ALogP 3.34, HBA 8, HBD 2, PSA 106.85, QED 0.43
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnco4)c(C(C)C)c23)c(F)cc1F
InChIKey: MMHADELJVDMSNQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 429.39, ALogP 3.22, HBA 9, HBD 2, PSA 119.47, QED 0.45
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: HFMVLMBTMMMZLG-JGCGQSQUSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 518.66, ALogP 7.42, HBA 3, HBD 1, PSA 58.64, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: RCNRHGIMCVCUMN-FPYGCLRLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 315.76, ALogP 3.76, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: XZXUAZNGFQLVGU-FPYGCLRLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 297.31, ALogP 2.82, HBA 4, HBD 2, PSA 67.79, QED 0.85
Compound (SMILES): CCC(CC)N1CCc2cn(-c3ccc(OC(F)(F)F)cc3C)c3nc(C)cc1c23
InChIKey: BFFQAWDYQOJUFZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.48, ALogP 6.09, HBA 4, HBD 0, PSA 30.29, QED 0.5
Compound (SMILES): CO/N=C/C1(c2cccc(Sc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIKey: MFDRVJVFAWBQQJ-KOEQRZSOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase mediated LTB4 synthesis in A-23187 simulated human whole blood
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.54, ALogP 5.01, HBA 6, HBD 0, PSA 48.64, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)c2ccncc2)cc1
InChIKey: PBWNIFYOKBYLPY-XLNRJJMWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 414.51, ALogP 5.22, HBA 4, HBD 1, PSA 60.45, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIKey: XIFOICKVGDWMAV-WEVVVXLNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.41, ALogP 3.8, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): Cc1cc2ccccc2cn1
InChIKey: FVVXWRGARUACNW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 143.19, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): Cc1ccc2c(C)cccc2c1
InChIKey: CBMXCNPQDUJNHT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): CCCC(CCC)N1CCc2cn(Cc3ccc(Cl)cc3C)c3nc(C)cc1c23
InChIKey: ZGOSZSGVOJASTJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.01, ALogP 6.69, HBA 3, HBD 0, PSA 21.06, QED 0.43
Compound (SMILES): Oc1ccc(-c2cc(F)c3cc(O)ccc3c2)cc1
InChIKey: KBQSRNQTSRTYGN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): Oc1ccc2cc(-c3ccc(O)c(F)c3)cc(F)c2c1
InChIKey: TYSOZDHVMFAZKD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 272.25, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): N#Cc1cc(O)c(Cl)c2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: XCDFAEWNVRKGJA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 313.71, ALogP 4.58, HBA 3, HBD 2, PSA 64.25, QED 0.69
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCN(C)CC5)c4)sc23)c(Cl)cc1Cl
InChIKey: XNGKHQGQQBWFHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 544.53, ALogP 6.7, HBA 8, HBD 1, PSA 64.42, QED 0.29
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCCCS(C)(=O)=O)c(C(C)C)c23)c(F)cc1F
InChIKey: ITQSJZWWFWDOKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 540.55, ALogP 3.15, HBA 10, HBD 3, PSA 153.02, QED 0.26
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(N(C)C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: GUOKMFDFLUGBPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.46, ALogP 3.28, HBA 10, HBD 2, PSA 122.71, QED 0.39
Compound (SMILES): CCC(=O)NCc1cc2c(OC)cccc2n1Cc1c(C)cccc1C
InChIKey: FIVCOABUKRODFP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor type 1A (MT1) expressed in NIH3T3 rat fibroblast cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 4.34, HBA 3, HBD 1, PSA 43.26, QED 0.72
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: KDEFIBQAYWZDCJ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 671.79, ALogP 3.4, HBA 7, HBD 6, PSA 192.85, QED 0.21
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc([N+](=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: FWCDFTKTRAVEGX-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 700.79, ALogP 3.6, HBA 8, HBD 5, PSA 215.76, QED 0.13
Compound (SMILES): Oc1cc(F)c(-c2ccc3c(Cl)c(O)ccc3c2)cc1F
InChIKey: DZNMJDCCSRLHNP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 306.69, ALogP 4.85, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(N(C)C)cc4)sc23)c(Cl)cc1Cl
InChIKey: OVIHACVVROJCFU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.4, ALogP 6.96, HBA 6, HBD 1, PSA 61.18, QED 0.34
Compound (SMILES): COc1ccc(Oc2cccc(C(=O)N3Cc4ccccc4C[C@@H]3C(=O)Nc3ccc(Cl)cc3)c2)cc1
InChIKey: OJHJKKWAJPWADP-MUUNZHRXSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 512.99, ALogP 6.35, HBA 4, HBD 1, PSA 67.87, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCO/N=[N+](\[O-])N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LRFOMIMOOPCTBY-PNHLSOANSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against COX-1 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.9, ALogP 3.71, HBA 8, HBD 0, PSA 108.43, QED 0.12
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc(COc2ccccc2)n1
InChIKey: MEXIRRZIQXCNKB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.49, ALogP 3.98, HBA 5, HBD 1, PSA 50.28, QED 0.67
Compound (SMILES): NC(=O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIKey: AOFVCWLKWLAHLP-RGEXLXHISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.29, ALogP 4.5, HBA 3, HBD 2, PSA 81.42, QED 0.56
Compound (SMILES): CONC(=O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIKey: XEDDBFHCVCMOMM-HKWRFOASSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.32, ALogP 4.69, HBA 4, HBD 2, PSA 76.66, QED 0.39
Compound (SMILES): C[C@@H](c1ccc(-c2cccnc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RLEBURYONDFVNP-QVVOIHHZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.4, ALogP 2.75, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): Cc1nccn1-c1ccc(Sc2cccc(C3(/C=N/O)CCOCC3)c2)cc1
InChIKey: AWKVILIXLHVCCH-LFVJCYFKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase mediated LTB4 synthesis in A-23187 simulated human whole blood
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.51, ALogP 4.84, HBA 6, HBD 1, PSA 59.64, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)nc1)Nc1ccc2c(c1)OCCO2
InChIKey: DXKGHALLKWGYEQ-QHHAFSJGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 350.3, ALogP 3.52, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): Cc1ccc2ccccc2n1
InChIKey: SMUQFGGVLNAIOZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 143.19, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): Cc1cccc2c(C)cccc12
InChIKey: SDDBCEWUYXVGCQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: QSECCHMWSVTBKZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 538.5, ALogP 6.64, HBA 7, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): C#Cc1cc(O)cc2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: UCTPVBCFMDURFZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 278.28, ALogP 4.04, HBA 2, HBD 2, PSA 40.46, QED 0.66