lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCCc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: QKRMSQGPLZTPSJ-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 532.68, ALogP 7.66, HBA 3, HBD 1, PSA 58.64, QED 0.24
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)F)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: BPXQYAXTDCQZHB-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 479.39, ALogP 4.15, HBA 9, HBD 2, PSA 119.47, QED 0.3
Compound (SMILES): COc1c(O)ccc2cc(-c3ccc(O)cc3)ccc12
InChIKey: DSBWWPDVDPKMHN-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 266.3, ALogP 3.93, HBA 3, HBD 2, PSA 49.69, QED 0.74
Compound (SMILES): O=[N+]([O-])c1c(O)ccc2cc(-c3ccc(O)cc3)ccc12
InChIKey: MYVOVZDBAWARDP-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 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.27, ALogP 3.83, HBA 4, HBD 2, PSA 83.6, QED 0.55
Compound (SMILES): CCC(=O)NCc1cc2c(OC)cccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: JZRVFYJZVXNSMM-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 370.84, ALogP 4.02, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): Oc1cc(F)c(-c2ccc3cc(O)ccc3c2)c(F)c1
InChIKey: AUZLISXBMGKYGA-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 272.25, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CCc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12
InChIKey: MRGUGRIOWDDLNC-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 282.31, ALogP 4.62, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): C#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12
InChIKey: LNKZOOJJSXVZGP-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 278.28, ALogP 4.04, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): OCCCCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: RUUNIFOEEDCHEV-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 313.36, ALogP 2.44, HBA 7, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIKey: LYJZDOJMUYAZNO-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.25, ALogP 4.65, HBA 4, HBD 0, PSA 36.92, QED 0.68
Compound (SMILES): Oc1cccc(-c2ccc3c(O)cccc3c2)c1
InChIKey: HXKYTCGOCJUQSE-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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)cc1
InChIKey: MBESMLNJQCOTRU-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Oc1ccc2cc(-c3ccc(O)c(F)c3)ccc2c1
InChIKey: QTDYCKGQBCKMGC-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 nM (pChEMBL 8.300000190734863)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc(COc2ccc(OC)cc2OC)n1
InChIKey: IBDMQBDDFJLCAT-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 402.54, ALogP 4, HBA 7, HBD 1, PSA 68.74, QED 0.54
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: DGFBBGIFRRKIJD-CUEJGGQRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.5, ALogP 2, HBA 4, HBD 2, PSA 106.49, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(NS(=O)(=O)C(F)(F)F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: GUEILEGXZLWVLM-CUEJGGQRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 473.49, ALogP 3.62, HBA 4, HBD 2, PSA 92.5, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XNXIDAQEHBDYRO-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 394.41, ALogP 4.37, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): O=C(CCC1CCCC1)N/C(=C\c1ccc(Oc2ccc(F)cc2Br)cc1)C(=O)O
InChIKey: KHHOSDMRAPHTHA-MOSHPQCFSA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 476.34, ALogP 5.89, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CCN(CCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)Cc1ccccc1
InChIKey: GXFJZBVXTPQYPK-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.41, ALogP 5.82, HBA 3, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): CCOc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: AMSBWVVADGVSAJ-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 552.53, ALogP 7.03, HBA 7, HBD 1, PSA 64.42, QED 0.27
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOCC4CC4)c(F)cc3F)c2c1C(C)C
InChIKey: LWLPNORGRWZWTF-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 473.48, ALogP 4.12, HBA 8, HBD 2, PSA 106.85, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(Sc2ccccc2)c1
InChIKey: PFWXEVUUBWAJRV-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 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 499.04, ALogP 6.7, HBA 3, HBD 1, PSA 49.41, QED 0.33
Compound (SMILES): N#Cc1cc(-c2ccc(O)cc2)cc2ccc(O)c(Cl)c12
InChIKey: ZOCBCFXUQAYMNS-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 295.73, ALogP 4.44, HBA 3, HBD 2, PSA 64.25, QED 0.7
Compound (SMILES): N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)c(Cl)c12
InChIKey: DGVWRZXKKCDNLS-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 313.71, ALogP 4.58, HBA 3, HBD 2, PSA 64.25, QED 0.69
Compound (SMILES): CCCC(CCC)N1CCc2cn(-c3ccc(C#N)cc3Cl)c3nc(C)cc1c23
InChIKey: ISFGEJZQCUTQBZ-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 406.96, ALogP 6.19, HBA 4, HBD 0, PSA 44.85, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cscn1
InChIKey: PKXFNEPZMSDNQP-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 325.43, ALogP 1.59, HBA 5, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1nccs1
InChIKey: DMMOSNCHCAZGNV-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 325.43, ALogP 1.59, HBA 5, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): COCCCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: BZGRDSWARQAHBO-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 313.36, ALogP 2.7, HBA 7, HBD 2, PSA 85.09, QED 0.65
Compound (SMILES): CCCC(CCC)N1CCc2cn(-c3ccc(C)cc3)c3nc(C)cc1c23
InChIKey: XIBMWOYXARLBJE-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.53, ALogP 5.97, HBA 3, HBD 0, PSA 21.06, QED 0.54
Compound (SMILES): Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1F
InChIKey: HZPYQCSGTTZVLW-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 nM (pChEMBL 8.399999618530273)
Descriptors: MW 288.7, ALogP 4.71, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cn1
InChIKey: OCWUPXSGIGHGCY-HKBQPEDESA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 519.65, ALogP 6.81, HBA 4, HBD 1, PSA 71.53, QED 0.25
Compound (SMILES): CC1(C(=O)NC(=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: ASTLYMNMTDERKI-IMUKZWIGSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 529.72, ALogP 6.46, HBA 4, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SLNKZGVDKYFRBU-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.45, ALogP 2.33, HBA 6, HBD 1, PSA 89.93, QED 0.72
Compound (SMILES): Clc1ccc(Cl)cc1
InChIKey: OCJBOOLMMGQPQU-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 147, ALogP 2.99, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): O=C1CCc2ccccc2C1
InChIKey: KCKZIWSINLBROE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 146.19, ALogP 1.74, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): COc1ccc(/C=C(/C)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: MFQPNWHUDUDIHA-RAXLEYEMSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 314.38, ALogP 4.28, HBA 4, HBD 0, PSA 36.92, QED 0.75
Compound (SMILES): COc1ccc(/C=C\c2cc(C)c(C)c(C)c2)cc1O
InChIKey: RYPSSPOIYQFPDK-WAYWQWQTSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 268.36, ALogP 4.5, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2ccccc2)CCCCC1
InChIKey: XMYNJSLMUBGZIQ-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 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.87, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(C(=CC(=O)Nc2ccc3c(c2)OCCO3)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: IBIXUOFCPOFOAC-UHFFFAOYSA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 469.63, ALogP 7.12, HBA 3, HBD 1, PSA 47.56, QED 0.41
Compound (SMILES): Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1
InChIKey: VPTONMHDLLMOOV-UHFFFAOYSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.51, ALogP 3.87, HBA 5, HBD 1, PSA 70.14, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1ccc2c(c1)OCCO2
InChIKey: OVBWUPMHCUDEHM-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 433.43, ALogP 4.51, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XMJBNYSOKJRZET-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2cccc(F)c2CS3)cc1
InChIKey: OQGYRCHZMQHAGH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.42, ALogP 3.95, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)NC(=O)C2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: FJCTWYALBIKBLC-LCQOSCCDSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against human ECE-1 by RIA
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 519.67, ALogP 2.56, HBA 6, HBD 2, PSA 103.86, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DBPMDANUVDFSJH-LAJGZZDBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 715.82, ALogP -0.69, HBA 8, HBD 11, PSA 292.03, QED 0.06
Compound (SMILES): COc1ccc(/C=C\c2ccc(C)c(C)c2)cc1F
InChIKey: ALTBQLFTBMFPSU-SREVYHEPSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 256.32, ALogP 4.62, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): COc1cc(/C=C\c2ccc(C)c(C)c2)cc(OC)c1OC
InChIKey: ZGOBORRGHGZSOO-HJWRWDBZSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.38, ALogP 4.5, HBA 3, HBD 0, PSA 27.69, QED 0.76
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)Nc1cccc2cnccc12
InChIKey: NYNMAMOLVJTEBP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 363.36, ALogP 5.49, HBA 3, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N
InChIKey: PGAJMSRLYVWIPH-FNORWQNLSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.38, ALogP 3.2, HBA 6, HBD 1, PSA 80.01, QED 0.47
Compound (SMILES): COc1cc(C(=O)/C(C)=C/c2cc(F)c(OC)c(F)c2)cc(OC)c1OC
InChIKey: MGLLAZHPNFGNFM-IZZDOVSWSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 378.37, ALogP 4.29, HBA 5, HBD 0, PSA 53.99, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3CCOC3)C[C@]21C
InChIKey: BZHHZFMVJDKCIW-OMLLRXPVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 436.5, ALogP 2.07, HBA 8, HBD 0, PSA 105.2, QED 0.49
Compound (SMILES): O=C(NCC#CCN1CC2CC2C1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CSRMKZBLAHZGOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 396.44, ALogP 2.27, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): Clc1cc2ccccc2cc1Cl
InChIKey: SKGXUFZRYNGFJS-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 197.06, ALogP 4.15, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc1F
InChIKey: MLOYKUHMNCNBEK-VMPITWQZSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.35, ALogP 3.76, HBA 5, HBD 0, PSA 53.99, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CCC1=CO[C@H](c3ccoc3)C[C@@]12C
InChIKey: NNRDLAZFVJKJBU-KKPVMHFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.47, ALogP 3.74, HBA 7, HBD 0, PSA 92.04, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: MHGOBLLOTRPPFP-ZAFWUOJLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.44, ALogP 3.66, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): O=C(NCCO)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIKey: GBJZUIXTVHKQFX-PGMHBOJBSA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 481.35, ALogP 4.12, HBA 4, HBD 3, PSA 87.66, QED 0.42
Compound (SMILES): Nc1ccc(Oc2ccc(/C=C(\NC(=O)CCC3CCCC3)C(=O)O)cc2)c(C(F)(F)F)c1
InChIKey: JJPVVTHIKUZJTK-MOSHPQCFSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.47, ALogP 5.59, HBA 4, HBD 3, PSA 101.65, QED 0.35
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: KKBPPVVSQKSKNV-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor expressed in HEK293 cells assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 588.61, ALogP 4.11, HBA 6, HBD 3, PSA 90.7, QED 0.28
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)OCc1ccccc1
InChIKey: DUOZOTAOARWKFC-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 651.66, ALogP 6.57, HBA 6, HBD 2, PSA 73.91, QED 0.17
Compound (SMILES): O=C(N[C@H](Cc1cccc2ccccc12)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)OCc1ccccc1
InChIKey: DHWNJKXWYRIUGH-PGUFJCEWSA-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 632.83, ALogP 6.42, HBA 6, HBD 2, PSA 73.91, QED 0.16
Compound (SMILES): O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)OCc1ccccc1
InChIKey: LXUBBDPDKNRKFY-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 598.77, ALogP 4.97, HBA 7, HBD 3, PSA 94.14, QED 0.2
Compound (SMILES): CC(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BOSMQQXXGJUYGO-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.8, ALogP 4.22, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): C[C@H](CO)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VWGCYFFHTNPOHC-SNVBAGLBSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.8, ALogP 3.19, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): C/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: CQUMFSWBDOURQZ-FYWRMAATSA-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 351.45, ALogP 4.8, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CC/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: HIWRZIFMYAHDHT-SAPNQHFASA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 365.47, ALogP 5.19, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): COc1ccc2c(c1F)CSc1c(C(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: LZCZACJWMQGJMA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 441.46, ALogP 3.88, HBA 6, HBD 1, PSA 87.21, QED 0.66
Compound (SMILES): CCN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1C
InChIKey: CQMHXNWJGFZDKE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.59, ALogP 5.07, HBA 4, HBD 1, PSA 29.95, QED 0.63
Compound (SMILES): COc1ccc(/C=C\c2ccc(C)c(C)c2)cc1O
InChIKey: KNHUQBCJJSUZLR-SREVYHEPSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 254.33, ALogP 4.19, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): COc1ccc(/C=C\c2cc(F)c(F)c(F)c2)cc1O
InChIKey: XFMNVNNBXZALQQ-IHWYPQMZSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.24, ALogP 3.99, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccc(F)c(F)c2CS3)cc1
InChIKey: UPDQJDZWEZUTMH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.41, ALogP 4.09, HBA 5, HBD 1, PSA 77.98, QED 0.6
Compound (SMILES): COc1ccc2c(c1F)CSc1c(C(F)(F)F)nn(-c3ccc(S(C)(=O)=O)cc3)c1-2
InChIKey: PLUZGTAGUPLHJY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 458.46, ALogP 4.72, HBA 6, HBD 0, PSA 61.19, QED 0.53
Compound (SMILES): Cc1ccc(COC(=O)Nc2cccc3cnccc23)cc1
InChIKey: PWPLRTGRYJNZIU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 292.34, ALogP 4.29, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CN(C)CCOc1ccc([C@H]2N=CN[C@H]2c2ccc(O)cc2)cc1
InChIKey: MKAGGRDFBBIJPL-RBUKOAKNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effective concentration against estrogen receptor alpha of MCF-7-2a cells
Measurement: EC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 325.41, ALogP 2.75, HBA 5, HBD 2, PSA 57.09, QED 0.86
Compound (SMILES): COc1ccc(CC(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: LHEHPZIQKYMDSG-UHFFFAOYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.41, ALogP 3.49, HBA 6, HBD 1, PSA 74.22, QED 0.73
Compound (SMILES): CN(C)CCOc1ccc([C@H]2N=CN[C@H]2c2ccc(O)cc2Cl)c(Cl)c1
InChIKey: OHZQVLLMLJBZQQ-RBUKOAKNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effective concentration against estrogen receptor alpha of MCF-7-2a cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.3, ALogP 4.05, HBA 5, HBD 2, PSA 57.09, QED 0.78
Compound (SMILES): Oc1ccc([C@@H]2N=CN[C@@H]2c2ccc(OCCN3CCCC3)cc2Cl)c(Cl)c1
InChIKey: JOPMKALSBFBJLF-LEWJYISDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effective concentration against estrogen receptor alpha of MCF-7-2a cells
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 420.34, ALogP 4.59, HBA 5, HBD 2, PSA 57.09, QED 0.72
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: GPLGAQQQNWMVMM-MYAJQUOBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 356.6, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): COC(=O)CCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: VRGPMQNQBPODPZ-HHHXNRCGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 631.63, ALogP 4.72, HBA 7, HBD 2, PSA 90.98, QED 0.21
Compound (SMILES): COC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: STSKLVUCFFVQGJ-RUZDIDTESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 575.56, ALogP 5, HBA 6, HBD 2, PSA 73.91, QED 0.33
Compound (SMILES): O=c1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: OTXOHOIOFJSIFX-POYBYMJQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 452.14, ALogP -0.44, HBA 10, HBD 5, PSA 223.91, QED 0.32
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2C(F)(F)F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: IGYPEBPDMIHUAF-WAMOPIEASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 394.41, ALogP 4.37, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)c1.O=C(O)C(F)(F)F
InChIKey: GEUKDZPKNGZTLF-GGJONWOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 398.48, ALogP 3.53, HBA 4, HBD 1, PSA 72.63, QED 0.76
Compound (SMILES): NC(=O)C1(c2cccc(Sc3ccc(-n4cnnc4)cc3)c2)CCOCC1
InChIKey: SCXCJYKCXBCAAQ-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.47, ALogP 2.95, HBA 6, HBD 1, PSA 83.03, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: KLGHLIUARUITQS-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 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 357.41, ALogP 4.78, HBA 3, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CC(C)(C)c1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: BNTHTVQXXJQXKB-JXMROGBWSA-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): Brc1ccc2ccccc2c1
InChIKey: APSMUYYLXZULMS-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 207.07, ALogP 3.6, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COc1ccc(C[C@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)CSSC[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC2=O)cc1
InChIKey: WPTNAXMZUUPJAA-RHUPPTLMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1925.33
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(F)c3)cc2)CC1
InChIKey: KLHXQTWUUYOBSL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 416.54, ALogP 5.49, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): Clc1ccc2ccccc2c1Cl
InChIKey: MOXLHAPKZWTHEX-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 197.06, ALogP 4.15, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: TYGMTYRXRCSMAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human recombinant acetylcholinesterase
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 471.74, ALogP 6.53, HBA 5, HBD 2, PSA 54.02, QED 0.27
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QVGXTQPZHCDXRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human recombinant acetylcholinesterase
Measurement: IC50 = 0.253 nM (pChEMBL 9.600000381469727)
Descriptors: MW 478.13, ALogP 6.4, HBA 5, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)CC(CNC(=O)CCCCC1CCSS1)CC2
InChIKey: YNUALVMKORREBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human recombinant acetylcholinesterase
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.07, ALogP 5.41, HBA 5, HBD 2, PSA 68.01, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2ccccc2F)CCCCC1
InChIKey: MLQCGTIQCWRFKG-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.86, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: GHIZHELATIBLRU-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 350.42, ALogP 3.97, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(=O)O)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: PRTLYDXCKXOAFM-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 370.42, ALogP 3.05, HBA 3, HBD 2, PSA 83.63, QED 0.85
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCNCCCCNCCCN
InChIKey: VYJRBHHHDMICNS-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 419.61, ALogP 1.33, HBA 5, HBD 5, PSA 108.28, QED 0.23
Compound (SMILES): C[C@@H](c1ccc(-c2cc(F)ccc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FMKGBFKHXLVLFD-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): Nc1c[n+](Cc2nc(O)nc(O)c2Cl)c[nH]1
InChIKey: QHHNYUXUMNUIHN-UHFFFAOYSA-O
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibitory concentration against thymidine phosphorylase of Escherichia coli
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 242.65, ALogP -0.21, HBA 5, HBD 4, PSA 111.93, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1
InChIKey: DGNQTZLLWXMKLT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 399.54, ALogP 4.3, HBA 4, HBD 1, PSA 29.95, QED 0.71
Compound (SMILES): Clc1ccc2ccccc2c1
InChIKey: CGYGETOMCSJHJU-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 162.62, ALogP 3.49, HBA 0, HBD 0, PSA 0, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cn(Cc2nc(O)nc(O)c2Br)cn1
InChIKey: FZZLPTYUKLCVJS-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibitory concentration against thymidine phosphorylase of Escherichia coli
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 316.07, ALogP 0.8, HBA 8, HBD 2, PSA 127.2, QED 0.63
Compound (SMILES): Nc1cncc(Cl)n1
InChIKey: JTPXVCKCLBROOJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 350000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 129.55, ALogP 0.71, HBA 3, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)O[C@@H]1CO
InChIKey: QEHOIJJIZXRMAN-QZQSLCQPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 570.39, ALogP 3.25, HBA 8, HBD 5, PSA 146.04, QED 0.21
Compound (SMILES): CSc1ccc(OCc2ccccc2)c(/C=C/c2ccc(C(=O)O)cn2)c1
InChIKey: LEORJWQGRATHDS-VQHVLOKHSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 377.47, ALogP 5.25, HBA 4, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): Oc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(CC4CC4)CC3)cc2)c1
InChIKey: RKEFNNDFHCTSIV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 455.6, ALogP 4.78, HBA 5, HBD 2, PSA 50.18, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)CC3)cc1
InChIKey: GXCKOZLKUDPCKA-WUXMJOGZSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 348.45, ALogP 4.52, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)Cc2ccccc2)cc1
InChIKey: DEOOBPPKXZRIEW-RELWKKBWSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.54, ALogP 6.02, HBA 3, HBD 1, PSA 47.56, QED 0.51
Compound (SMILES): CN(C)CCC/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)(C)C)cc1
InChIKey: RANYXAKUNNDPOJ-LVZFUZTISA-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 422.57, ALogP 5.12, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): CCN(CC)CCC1=C(c2ccccc2)NC(=O)N(C)C1c1ccc(Cl)cc1
InChIKey: LXEPYDWSLLSSIS-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity for human Urotensin 2 receptor
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.95, ALogP 5.18, HBA 2, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=C(O)CNC(=O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIKey: OWESWXCGVYJEHT-ZHZULCJRSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 495.33, ALogP 4.21, HBA 4, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OADUPLVUCDKDJD-HRFCLUMMSA-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 404.51, ALogP 2.76, HBA 4, HBD 1, PSA 80.47, QED 0.83
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1O
InChIKey: GXAWEOGMNHTNSL-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 420.34, ALogP 3.81, HBA 4, HBD 2, PSA 55.81, QED 0.7
Compound (SMILES): O=C(NCC#CCN1CC2CC2C1)C(O)(c1ccccc1)C1CCCCC1
InChIKey: QSUCYFDVXHIGGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 2605 nM (pChEMBL 5.579999923706055)
Descriptors: MW 366.51, ALogP 2.53, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CO/C(=C\c1ccc(OC)c(F)c1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: GTELXKJAOXOVNP-SXGWCWSVSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 376.38, ALogP 3.73, HBA 6, HBD 0, PSA 63.22, QED 0.4
Compound (SMILES): COc1ccc(/C=C\c2cc(O)c(OC)c(OC)c2)cc1F
InChIKey: AUGRINRVIWUUFL-PLNGDYQASA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.32, ALogP 3.73, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): COc1ccc(/C=C\c2cc(F)c(F)c(F)c2)cc1F
InChIKey: AVJZUVPZSSJOSY-IHWYPQMZSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 282.24, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.46