lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(C(=O)Nc1ccc2c(c1)OC(OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1
InChIKey: ICIKGKFLXMVVPA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 9890 nM (pChEMBL 5)
Descriptors: MW 516.55, ALogP 3.15, HBA 7, HBD 3, PSA 144.04, QED 0.17
Compound (SMILES): CCOC(=O)CN(C(=O)c1ccc2c(c1)OC(OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1
InChIKey: ZAFQXFCKRWUKCR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 516.55, ALogP 3.08, HBA 7, HBD 2, PSA 135.25, QED 0.25
Compound (SMILES): C[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(=O)[C@H](C)N)ccc1C2=O
InChIKey: SZSWGVXMRUNYRZ-KBPBESRZSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 522.56, ALogP 0.05, HBA 8, HBD 6, PSA 202.58, QED 0.21
Compound (SMILES): NCCCC[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(=O)[C@@H](N)CCCCN)ccc1C2=O
InChIKey: VUAYLJKSSVEPRW-UIOOFZCWSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 636.75, ALogP 0.26, HBA 10, HBD 8, PSA 254.62, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(=O)[C@@H](N)CCCNC(=N)N)ccc1C2=O
InChIKey: JPLUTSOEDBHITH-ZEQRLZLVSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 692.78, ALogP -1.47, HBA 10, HBD 12, PSA 326.38, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(=O)[C@@H](N)[C@@H](C)CC)ccc1C2=O
InChIKey: UMAFERSFIRHCQL-LZDLRQINSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 606.72, ALogP 2.1, HBA 8, HBD 6, PSA 202.58, QED 0.16
Compound (SMILES): NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCN)cc1C2=O
InChIKey: QAHBZKCVWWILDA-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.4, ALogP -0.16, HBA 6, HBD 4, PSA 144.38, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)Cc3ccccc3)cc1C2=O
InChIKey: DSEYICFZDIKJDX-ACHIHNKUSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 674.76, ALogP 1.29, HBA 8, HBD 6, PSA 202.58, QED 0.09
Compound (SMILES): C[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@H](C)N)cc1C2=O
InChIKey: RGCSODPZDDDMAC-KBPBESRZSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 522.56, ALogP -1.15, HBA 8, HBD 6, PSA 202.58, QED 0.18
Compound (SMILES): NCCCC[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)CCCCN)cc1C2=O
InChIKey: WDBIIHTWBGAPNE-UIOOFZCWSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 636.75, ALogP -0.93, HBA 10, HBD 8, PSA 254.62, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)CCCNC(=N)N)cc1C2=O
InChIKey: QVYRCXMPGSOIMQ-ZEQRLZLVSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 692.78, ALogP -2.66, HBA 10, HBD 12, PSA 326.38, QED 0.04
Compound (SMILES): NCC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)CN)cc1C2=O
InChIKey: RZXXZXPUQKDFOC-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 494.51, ALogP -1.93, HBA 8, HBD 6, PSA 202.58, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)[C@@H](C)CC)cc1C2=O
InChIKey: PSCJOMLEFYDDBP-JZWJADFXSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 606.72, ALogP 0.9, HBA 8, HBD 6, PSA 202.58, QED 0.15
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)CC(C)C)cc1C2=O
InChIKey: FMIKNZPCJDBVEE-UIOOFZCWSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 606.72, ALogP 0.9, HBA 8, HBD 6, PSA 202.58, QED 0.15
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)[C@@H](C)O)cc1C2=O
InChIKey: GUUFAZKQBOAQJL-WRMVBYCNSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 582.61, ALogP -2.43, HBA 10, HBD 8, PSA 243.04, QED 0.1
Compound (SMILES): CC1(c2cc(-c3ccc(/C=C/C(=O)O)cc3Cl)ccc2O)CCCCC1
InChIKey: SPCYQAVBCOCHLI-UXBLZVDNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 overexpressed in human KG1 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 370.88, ALogP 6.03, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): CC12CC3CC(C)(C1)CC(c1cc(-c4ccc(/C=C/C(=O)O)cc4Cl)ccc1O)(C3)C2
InChIKey: DIXYWCRPNNUEHU-XBXARRHUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 overexpressed in human KG1 cells
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 436.98, ALogP 7.06, HBA 2, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): CC1(c2cc(-c3ccc(/C=C/C(=O)O)cc3Cl)ccc2O)SCCCS1
InChIKey: VNFDEGDKIVKVNJ-XBXARRHUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 overexpressed in human KG1 cells
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 406.96, ALogP 5.85, HBA 4, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): CCC(CC)(CC)c1cc(-c2ccc(/C=C/C(=O)O)cc2Cl)ccc1O
InChIKey: APBISRKAAZZLPB-XYOKQWHBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 overexpressed in human KG1 cells
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 372.89, ALogP 6.28, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+]
InChIKey: IFUKBHBISRAZTF-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of Human immunodeficiency virus 1 Integrase using [3H]labeled target DNA as substrate after 45 mins by scintillation counting
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 444.42, ALogP 0.91, HBA 9, HBD 3, PSA 152.24, QED 0.51
Compound (SMILES): COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5ccc(OC)c(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: DNLNFXITFOQXRI-RUZDIDTESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in transgenic mouse IGFSal cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 566.1, ALogP 4.86, HBA 7, HBD 4, PSA 115.5, QED 0.22
Compound (SMILES): COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(CCCF)CC4)cc3[nH]2)cc1Cl
InChIKey: VSPZMUAUSBZZJK-RUZDIDTESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in transgenic mouse IGFSal cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.09, ALogP 5.57, HBA 6, HBD 4, PSA 106.27, QED 0.2
Compound (SMILES): Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIKey: QOTMLIIRYJJNCS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in transgenic mouse IGFSal cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 465.99, ALogP 4, HBA 6, HBD 3, PSA 94.63, QED 0.4
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C(C)C)C1=O
InChIKey: SUZIFVSOOKUPKE-PVHODMMVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 518.63, ALogP 2.9, HBA 4, HBD 2, PSA 95.74, QED 0.48
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(C)=O
InChIKey: HJSDVHQHZYTQEH-ULNSLHSMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 1389 nM (pChEMBL 5.860000133514404)
Descriptors: MW 560.67, ALogP 3.22, HBA 4, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)C
InChIKey: SCWYPKQWJXXMFD-NGDRWEMDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 602.75, ALogP 4.25, HBA 4, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)COC
InChIKey: VTKKYXSRNMKYHV-ULNSLHSMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 590.7, ALogP 2.85, HBA 5, HBD 2, PSA 108.05, QED 0.34
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCC(=O)N1
InChIKey: NSBYFZXDVSHNEF-WDSZSSPESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 629.73, ALogP 2.48, HBA 5, HBD 3, PSA 127.92, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cscn1
InChIKey: NOMHNUFAKKUFFP-GGCFSWKVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 629.76, ALogP 3.97, HBA 6, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccncc1
InChIKey: BKDGLTMSFYSIAO-RTOKGZNSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1
InChIKey: NVXVBSBXBTZZNU-RTOKGZNSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccccn1
InChIKey: BUTABXHVJVEFTF-RTOKGZNSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)N
InChIKey: RDQOUEKWQGRDRJ-ULNSLHSMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 603.74, ALogP 2.94, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CC1
InChIKey: GEDCOLLODBJRNS-ULNSLHSMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 601.72, ALogP 2.69, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CCC1
InChIKey: DUSMRMPLECSLRG-NGDRWEMDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 615.75, ALogP 3.08, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CCCC1
InChIKey: WOWDZBDFXRWMIV-AYQJTBPPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 629.78, ALogP 3.47, HBA 5, HBD 3, PSA 124.84, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)CNC
InChIKey: JICSVJQEGDFDBH-ULNSLHSMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 589.71, ALogP 2.42, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)NC
InChIKey: AHYGIWNTGDKMRR-SUAIOLNFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 603.74, ALogP 2.81, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1
InChIKey: RQHOEQDAYOKRHG-JVVMDBNWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 615.75, ALogP 2.96, HBA 5, HBD 3, PSA 110.85, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CCCCN1
InChIKey: DEMSFZJYAYNEHZ-ZRTHHSRSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 629.78, ALogP 3.35, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCNCC1
InChIKey: DZBWWVGXDVRUHV-RTOKGZNSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 629.78, ALogP 3.2, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: SYYCZXDFWBANLC-WLPVSNDTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 677.82, ALogP 3.92, HBA 5, HBD 3, PSA 110.85, QED 0.22
Compound (SMILES): Cc1sc(N)c(C(=O)c2cccs2)c1C
InChIKey: ANFQRMBWHBVDIF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 237.35, ALogP 3.24, HBA 4, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1ccc([N+](=O)[O-])cc1)n2Cc1ccccc1
InChIKey: XICAPHBCWRUELI-NHDPSOOVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 = 57890 nM (pChEMBL 4.239999771118164)
Descriptors: MW 419.4, ALogP 1.83, HBA 9, HBD 2, PSA 140.21, QED 0.28
Compound (SMILES): C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1)c1ccccc1
InChIKey: DCHGUTAENRAUKO-OYKKKHCWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.43, ALogP 2.31, HBA 7, HBD 2, PSA 97.07, QED 0.4
Compound (SMILES): CN1CCN(Cc2c3c(c(CN4CCN(C)CC4)c4c2CCC4)CCC3)CC1
InChIKey: AHDMXNQQAYOPPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.6, ALogP 2.16, HBA 4, HBD 0, PSA 12.96, QED 0.79
Compound (SMILES): O=C(Cn1c2ccccc2n2ncnc12)c1cccs1
InChIKey: JWAWJPLCMJABNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.33, ALogP 2.63, HBA 6, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): Cc1cc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)co1
InChIKey: UOKBSJKKFHAWNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.46, ALogP 3.22, HBA 8, HBD 1, PSA 107.03, QED 0.55
Compound (SMILES): CNC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZMOPTLXEYOVARP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from adrenergic alpha1A receptor
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 463.02, ALogP 4.75, HBA 3, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): CCOC(=O)CSc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1
InChIKey: RGBSKQRTBGODPP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human intact polymorphonuclear leukocytes assessed as suppression of A23187-induced product formation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 374.85, ALogP 4.08, HBA 7, HBD 1, PSA 77, QED 0.3
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1
InChIKey: OGXCCWPSBAOWEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human intact polymorphonuclear leukocytes assessed as suppression of A23187-induced product formation
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 335.82, ALogP 3.54, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): CCOC(=O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1
InChIKey: DXJHSTIMQDSGRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human intact polymorphonuclear leukocytes assessed as suppression of A23187-induced product formation
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 363.87, ALogP 4.02, HBA 6, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: FHERKDAGTCJXFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.83, ALogP 6, HBA 5, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: GMJBSGFSLCGHEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 158.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 483.85, ALogP 6.39, HBA 5, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NCCCC)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: RYCHPZDRERWDKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.48, ALogP 7.29, HBA 4, HBD 1, PSA 46.92, QED 0.27
Compound (SMILES): CCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: JZTVVSVXEDLCTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 501.48, ALogP 6.5, HBA 5, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): COc1ccc2cc(CNCCOCCOCCNCc3ccc4cc(OC)ccc4c3)ccc2c1.Cl
InChIKey: GZCBAGOWAQOFFP-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 488.63, ALogP 4.92, HBA 6, HBD 2, PSA 60.98, QED 0.23
Compound (SMILES): c1ccc(Nc2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
InChIKey: YHEUXBRFAKWNKQ-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.42, ALogP 5.26, HBA 3, HBD 1, PSA 29.85, QED 0.54
Compound (SMILES): CC(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: FEJYVWPFDRSJOL-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 313.4, ALogP 5.39, HBA 3, HBD 1, PSA 29.85, QED 0.55
Compound (SMILES): c1ccc(C(c2ccc(Nc3ccc4ccccc4c3)cc2)n2ccnc2)cc1
InChIKey: DOYQKEVQXQZQNF-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.48, ALogP 6.42, HBA 3, HBD 1, PSA 29.85, QED 0.38
Compound (SMILES): c1ccc(C(c2ccc(Nc3ccc4c(c3)CCC4)cc2)n2ccnc2)cc1
InChIKey: GVCAGSUKJPDAPR-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.48, ALogP 5.75, HBA 3, HBD 1, PSA 29.85, QED 0.49
Compound (SMILES): c1ccc(C(c2ccc(Nc3nc4ccccc4[nH]3)cc2)n2ccnc2)cc1
InChIKey: ZZMMQVBQBSLCLI-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.44, ALogP 5.14, HBA 4, HBD 2, PSA 58.53, QED 0.45
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12
InChIKey: KQSIXCSOKWANFB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 450.46, ALogP 6.09, HBA 2, HBD 1, PSA 53.17, QED 0.29
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: MAKKWMZWOPJXTB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 427.46, ALogP 4.97, HBA 4, HBD 1, PSA 96.31, QED 0.19
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(OC)cc12
InChIKey: MJGKUYZSYCVYAQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 412.49, ALogP 5.07, HBA 3, HBD 1, PSA 62.4, QED 0.34
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(F)cc12
InChIKey: PJJKQPRNXHWOEQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 400.45, ALogP 5.21, HBA 2, HBD 1, PSA 53.17, QED 0.36
Compound (SMILES): CN1C(=O)C(OCc2ccc(C(=N)N)cc2)Oc2cc(C(=O)N(CC(=O)O)c3ccccc3)ccc21
InChIKey: VFLMZJNMYXEIDM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 488.5, ALogP 2.6, HBA 6, HBD 3, PSA 146.25, QED 0.33
Compound (SMILES): CN1C(=O)C(OCc2ccc(C(=N)N)cc2)Oc2cc(C(=O)Nc3ccccc3)ccc21
InChIKey: DKLZMGFTGWKNCD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 430.46, ALogP 3.12, HBA 5, HBD 3, PSA 117.74, QED 0.41
Compound (SMILES): CN1C(=O)C(OCc2ccc(C(=N)N)cc2)Oc2cc(C(=O)NCCC(=O)O)ccc21
InChIKey: VWMYUWOYJWIBPV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 426.43, ALogP 1.07, HBA 6, HBD 4, PSA 155.04, QED 0.36
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RYOHTLPDVCSHSF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 502.62, ALogP 4.21, HBA 7, HBD 2, PSA 101.11, QED 0.24
Compound (SMILES): N[C@@H](CO)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)CO)cc1C2=O
InChIKey: FKUCNYBNODAXOI-PMACEKPBSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 554.56, ALogP -3.21, HBA 10, HBD 8, PSA 243.04, QED 0.1
Compound (SMILES): NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCN)ccc1C2=O
InChIKey: XWKZROLIICGBRP-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.4, ALogP -0.16, HBA 6, HBD 4, PSA 144.38, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)Cc3ccccc3)ccc1C2=O
InChIKey: RZXMTGNUPIZJCL-ACHIHNKUSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 674.76, ALogP 1.29, HBA 8, HBD 6, PSA 202.58, QED 0.09
Compound (SMILES): C[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@H](C)N)ccc1C2=O
InChIKey: DLNUBDODGHPUFZ-KBPBESRZSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 522.56, ALogP -1.15, HBA 8, HBD 6, PSA 202.58, QED 0.18
Compound (SMILES): NCCCC[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)CCCCN)ccc1C2=O
InChIKey: DUOFBYMNESGALY-UIOOFZCWSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 636.75, ALogP -0.93, HBA 10, HBD 8, PSA 254.62, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)CCCNC(=N)N)ccc1C2=O
InChIKey: LWHMZXKSXOZJTB-ZEQRLZLVSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 692.78, ALogP -2.66, HBA 10, HBD 12, PSA 326.38, QED 0.04
Compound (SMILES): NCC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)CN)ccc1C2=O
InChIKey: UACGXWNPXOERHI-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 494.51, ALogP -1.93, HBA 8, HBD 6, PSA 202.58, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)[C@@H](C)CC)ccc1C2=O
InChIKey: BKXTZIPOBQHMPO-JZWJADFXSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 606.72, ALogP 0.9, HBA 8, HBD 6, PSA 202.58, QED 0.15
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)CC(C)C)ccc1C2=O
InChIKey: LNZTYEDKYGXILC-UIOOFZCWSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 606.72, ALogP 0.9, HBA 8, HBD 6, PSA 202.58, QED 0.15
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)[C@@H](C)O)ccc1C2=O
InChIKey: FLFVCOYRMLTFJO-WRMVBYCNSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 582.61, ALogP -2.43, HBA 10, HBD 8, PSA 243.04, QED 0.1
Compound (SMILES): COc1cc2nccc(Oc3ccc4nc(NC(=O)Cc5ccccc5)sc4c3)c2cc1OC
InChIKey: YZENPKZLUFXKQO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.54, ALogP 5.84, HBA 7, HBD 1, PSA 82.57, QED 0.32
Compound (SMILES): Cc1cc(C2CCN(CCO)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIKey: JPXZSYDJAAJFSV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in transgenic mouse IGFSal cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.02, ALogP 3.36, HBA 7, HBD 4, PSA 114.86, QED 0.3
Compound (SMILES): COCCN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: SVKIVWVOFVHFNK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in transgenic mouse IGFSal cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 510.04, ALogP 4.01, HBA 7, HBD 3, PSA 103.86, QED 0.31
Compound (SMILES): c1ccc(-c2cccc3c2OCC(C2=NCCN2)O3)cc1
InChIKey: MQSPJCMZCOHHPI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 280.33, ALogP 2.5, HBA 4, HBD 1, PSA 42.85, QED 0.92
Compound (SMILES): c1ccc(-c2ccc3c(c2)OCC(C2=NCCN2)O3)cc1
InChIKey: MOEPMTDKDUFBNH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 280.33, ALogP 2.5, HBA 4, HBD 1, PSA 42.85, QED 0.92
Compound (SMILES): c1ccc(-c2ccc3c(c2)OC(C2=NCCN2)CO3)cc1
InChIKey: CENDKGWAICPCEX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 280.33, ALogP 2.5, HBA 4, HBD 1, PSA 42.85, QED 0.92
Compound (SMILES): c1ccc(-c2cccc3c2OC(C2=NCCN2)CO3)cc1
InChIKey: LOGUSYSMQQMCJG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 280.33, ALogP 2.5, HBA 4, HBD 1, PSA 42.85, QED 0.92
Compound (SMILES): COC1(C2=NCCN2)COc2c(cccc2-c2ccccc2)O1
InChIKey: NXCHMDJNSMDGIA-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.35, ALogP 2.47, HBA 5, HBD 1, PSA 52.08, QED 0.95
Compound (SMILES): COC1(C2=NCCN2)COc2cccc(-c3ccccc3)c2O1
InChIKey: TVDZYHOTHAFPBR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 310.35, ALogP 2.47, HBA 5, HBD 1, PSA 52.08, QED 0.95
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CCNC(C)=O)cc1
InChIKey: HKKFHCWTCWJBML-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 341.52, ALogP 3.32, HBA 5, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): CN(C)Cc1ccccc1C(O)c1ccc(Cl)c(Cl)c1
InChIKey: JKBJIWKBKAEYBB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 310.22, ALogP 4.14, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CN(C)Cc1ccccc1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: RYTIZBPXUHTIDS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 308.21, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CNCc1ccccc1Cc1ccc(SC)cc1
InChIKey: GVAGNJNCGNKLIE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 257.4, ALogP 3.72, HBA 2, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CSc1ccc(Cc2ccccc2CN(C)C)cc1
InChIKey: QBOITYXCKDGUNE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 271.43, ALogP 4.06, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1
InChIKey: UKWSMBRBDLPKHS-OYRHEFFESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.56, ALogP 5.37, HBA 3, HBD 2, PSA 61.85, QED 0.47
Compound (SMILES): COc1ccc(CNc2nccc(-c3ncn(Cc4cccc(C#N)c4)c3-c3ccc(F)cc3)n2)cc1
InChIKey: ZJSXVYABUZSHMK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.54, ALogP 5.69, HBA 7, HBD 1, PSA 88.65, QED 0.3
Compound (SMILES): N#Cc1cccc(Cn2cnc(-c3ccnc(N)n3)c2-c2ccc(F)cc2)c1
InChIKey: YIMMERKBHAKBMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.39, ALogP 3.65, HBA 6, HBD 1, PSA 93.41, QED 0.59
Compound (SMILES): C[C@H](Nc1nccc(-c2ncn(Cc3cccc(C#N)c3)c2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: VYUVZCVIJUCKMF-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.54, ALogP 6.24, HBA 6, HBD 1, PSA 79.42, QED 0.3
Compound (SMILES): N#Cc1cccc(Cn2cnc(-c3ccnc(NC4CC4)n3)c2-c2ccc(F)cc2)c1
InChIKey: WSGLIOCKVSXDGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.46, ALogP 4.64, HBA 6, HBD 1, PSA 79.42, QED 0.5
Compound (SMILES): CNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)cc1.Cl
InChIKey: NWDCTHGBQQCMAC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity of human PGE2 receptor expressed in CHOK1 cells assessed as inhibition of intracellular calcium mobilisation by FLIPR assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.98, ALogP 4.9, HBA 5, HBD 2, PSA 68.18, QED 0.5
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCc3cccc(Cl)c3)c2n1
InChIKey: IFEOEIUGSUDPPW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.3, ALogP 5.44, HBA 4, HBD 0, PSA 54.5, QED 0.44
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCN3CCCCC3)c2n1
InChIKey: JGJYMHKQTUZDAV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.9, ALogP 4.03, HBA 5, HBD 0, PSA 57.74, QED 0.67
Compound (SMILES): COc1ccc(Cc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1
InChIKey: OWIUZHNSDNFERG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 374.49, ALogP 4.87, HBA 5, HBD 0, PSA 63.73, QED 0.62
Compound (SMILES): N#Cc1ncc2cc(CC3CCCCC3)n(CCC3CCCCC3)c2n1
InChIKey: RMSJOHUGXMLJBV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.51, ALogP 5.4, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): CCCC(=S)SCC(=O)c1ccc(OC)cc1
InChIKey: AZUXMHLRMMAHNL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 268.4, ALogP 3.74, HBA 4, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): CCOC(=S)SCC(=O)c1ccc(OC)cc1
InChIKey: KSWPZVIUUGDWGZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 270.38, ALogP 2.93, HBA 5, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCNC(=S)SCC(=O)c1ccc(OC)cc1
InChIKey: QBMCUBDJDLZMHL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 269.39, ALogP 2.51, HBA 4, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): CCOC(=O)SCC(=O)c1ccc(OC)cc1
InChIKey: SABHFVXDKFDQPI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 254.31, ALogP 2.77, HBA 5, HBD 0, PSA 52.6, QED 0.6
Compound (SMILES): CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: XJMYIJPPDSZOPN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 302.29, ALogP 1.99, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): CNCc1ccccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: GJORZJNPTHLFPB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.35, ALogP 4.58, HBA 2, HBD 1, PSA 12.03, QED 0.89
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: JIIHYINDBVZYIB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.37, ALogP 4.92, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Sc1cccc(C(F)(F)F)c1
InChIKey: TVYXGLWTICSLOM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 311.37, ALogP 4.92, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Sc1cccc(Cl)c1
InChIKey: IRKCYPUGOBXCFU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 277.82, ALogP 4.55, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CSc1ccc(Sc2ccccc2CN(C)C)cc1
InChIKey: DVFKWYNNNBWGRC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 289.47, ALogP 4.62, HBA 3, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1
InChIKey: UKWSMBRBDLPKHS-MEMLXQNLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 423.56, ALogP 5.37, HBA 3, HBD 2, PSA 61.85, QED 0.47
Compound (SMILES): Cn1cc([C@H]2CC[C@@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIKey: OTRPSWLBRPYFGX-SZPZYZBQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 232.9 nM (pChEMBL 6.630000114440918)
Descriptors: MW 437.59, ALogP 5.38, HBA 4, HBD 1, PSA 50.99, QED 0.47
Compound (SMILES): Cn1cc([C@H]2CC[C@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIKey: OTRPSWLBRPYFGX-HZCBDIJESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 437.59, ALogP 5.38, HBA 4, HBD 1, PSA 50.99, QED 0.47
Compound (SMILES): CCn1cc([C@H]2CC[C@@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIKey: MOSKUJJUMANAJX-ZRZAMGCNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 563.5 nM (pChEMBL 6.25)
Descriptors: MW 451.62, ALogP 5.86, HBA 4, HBD 1, PSA 50.99, QED 0.42
Compound (SMILES): COc1nccc(-c2ncn(Cc3cccc(C#N)c3)c2-c2ccc(F)cc2)n1
InChIKey: RRLSPIJQPKXPLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.4, ALogP 4.07, HBA 6, HBD 0, PSA 76.62, QED 0.52
Compound (SMILES): C[C@H](Nc1nccc(-c2ncn(Cc3ccc(C#N)cc3)c2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: NCHNRPIZKHSQIT-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.54, ALogP 6.24, HBA 6, HBD 1, PSA 79.42, QED 0.3