lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ncccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIKey: JKNCXKNOUNKWSO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human 293GT cells after 1 hr by luminescence-based spectrophotometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 534.65, ALogP 2.6, HBA 9, HBD 2, PSA 138.82, QED 0.35
Compound (SMILES): COc1cccnc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12
InChIKey: SYEQKNIMSSBEHO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human 293GT cells after 1 hr by luminescence-based spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.54, ALogP 3.21, HBA 8, HBD 2, PSA 110.67, QED 0.44
Compound (SMILES): Cc1cc(-c2ccccc2N(C)S(C)(=O)=O)n2nc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)ncc12
InChIKey: IZXVMYGSHYBFKM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human 293GT cells after 1 hr by luminescence-based spectrophotometry
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 547.69, ALogP 3.51, HBA 8, HBD 2, PSA 125.93, QED 0.35
Compound (SMILES): CN(c1ccccc1-c1cc(Cl)c2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIKey: DUKPHDKHHJUGAK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human 293GT cells after 1 hr by luminescence-based spectrophotometry
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 568.1, ALogP 3.85, HBA 8, HBD 2, PSA 125.93, QED 0.33
Compound (SMILES): CO[C@H]1CC[C@@H](n2nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: NDFKHRWYNVKHBS-SLFFLAALSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at FPR1 in human neutrophils assessed as AB/fMLF-stimulated upregulation of CD11b expression preincubated for 30 mins before AB/FMLF challenge measured after 50 mins using FITC staining by flow cytometry
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.67, ALogP 4.6, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIKey: RFWSNJBXMGANOQ-KRWDZBQOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.65, ALogP 4.39, HBA 6, HBD 2, PSA 102.32, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: FJLLCFOEVGFGGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 288.3, ALogP 3.38, HBA 4, HBD 1, PSA 85.23, QED 0.53
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C)c1C
InChIKey: GWAMSPSBBZHZRN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 302.33, ALogP 3.39, HBA 5, HBD 0, PSA 74.37, QED 0.49
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(-c2ccccc2)c1C
InChIKey: FSSQIHUVFUXSIC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 364.4, ALogP 4.85, HBA 5, HBD 0, PSA 74.37, QED 0.37
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: CSRPJQSEAQGGNZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.43, ALogP 4.91, HBA 5, HBD 0, PSA 74.37, QED 0.35
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CC2CCCCC2)c1C
InChIKey: WVFUTQGXQMYXGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 384.48, ALogP 5.44, HBA 5, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CCc2ccccc2)c1C
InChIKey: YISCUJVWOCQXGL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 392.46, ALogP 5.1, HBA 5, HBD 0, PSA 74.37, QED 0.32
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C(=O)c2ccccc2)c1C
InChIKey: MVNIYTMIQYQCPO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.41, ALogP 4.55, HBA 6, HBD 0, PSA 91.44, QED 0.36
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(S(=O)(=O)c2ccccc2)c1C
InChIKey: HGLOBLYGOSCYIW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 428.47, ALogP 4.09, HBA 7, HBD 0, PSA 108.51, QED 0.33
Compound (SMILES): COC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: LXWRILRNBOXLJS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.4, ALogP 4.52, HBA 5, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): Cc1c(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: QCONXDTVGZBBCZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.37, ALogP 4.43, HBA 4, HBD 1, PSA 85.37, QED 0.54
Compound (SMILES): Cc1c(CO)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: GGFDZIYIMIQGQP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 336.39, ALogP 4.22, HBA 4, HBD 1, PSA 68.3, QED 0.56
Compound (SMILES): CC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: PWYQJOKDOYINBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.4, ALogP 4.93, HBA 4, HBD 0, PSA 65.14, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: CVDJDRAWVYKTHO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 306.37, ALogP 4.73, HBA 3, HBD 0, PSA 48.07, QED 0.52
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c(C)n(Cc2ccccc2)c1C
InChIKey: IMCAVVBMLNWDHV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.4, ALogP 4.61, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): COC(=O)c1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: JUXWNWZQJCZNMT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 344.41, ALogP 4.48, HBA 4, HBD 0, PSA 55.02, QED 0.66
Compound (SMILES): COC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2ccccc2)c1C
InChIKey: QHWMJSSCJIDRQU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.41, ALogP 5.5, HBA 4, HBD 0, PSA 55.02, QED 0.53
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccccc1
InChIKey: ADPDINVHVCYFSE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 311.39, ALogP 4.56, HBA 3, HBD 0, PSA 52.51, QED 0.71
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cccnc1
InChIKey: JPZKWDFVGUHCCG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 312.38, ALogP 3.96, HBA 4, HBD 0, PSA 65.4, QED 0.73
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)nc1
InChIKey: DPXPYXUNICXZGV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.82, ALogP 4.61, HBA 4, HBD 0, PSA 65.4, QED 0.65
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cncc(CO)c1
InChIKey: RIFOOQKXMRKWKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 342.4, ALogP 3.45, HBA 5, HBD 1, PSA 85.63, QED 0.79
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIKey: IZCIDCXQRIZGGM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 376.85, ALogP 4.1, HBA 5, HBD 1, PSA 85.63, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(C#N)cc2)c(C#N)cn1Cc1cnc(Cl)c(CO)c1
InChIKey: HXNGLJMNMVEDSS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 85.63, QED 0.72
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)cn1Cc1cnc(Cl)c(CO)c1
InChIKey: PGVYHCQLTIGGKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 85.63, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: UEIFAMIUBPSKHA-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Agonist activity at dog PPARalpha
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1
InChIKey: IJPAKYRAIQFUJK-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-tagged PPARdelta (unknown origin)
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 435.55, ALogP 4.52, HBA 5, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): COCCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: ADRZQEOBUFIYAZ-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 401.57, ALogP 4.19, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
InChIKey: MCIKCKGVVBUURA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.03, ALogP 7.03, HBA 5, HBD 1, PSA 50.28, QED 0.25
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: WKHCFGWBMMFLHU-NVQRDWNXSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Non-competitive inhibition of human HinT1 using tryptamine 5'-adenosine phosphoramidate as substrate compound pre-incubated for 30 secs prior substrate addition measured for 2 mins by Dixon plot analysis
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 469.46, ALogP -0.23, HBA 10, HBD 6, PSA 193.4, QED 0.22
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: WTAIERVWPQNXDM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.63, ALogP 4.49, HBA 2, HBD 2, PSA 61.54, QED 0.52
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
InChIKey: PVEUUUJZCFCCIZ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 480.21, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: IFSUDRKRFIOLEE-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 494.23, ALogP 4.25, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(Cl)cc1
InChIKey: VFALVCAGLMEJLW-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 514.65, ALogP 4.6, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: WLACYMKJIFQEMV-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 537.26, ALogP 3.9, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): N#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: JAALGXQNNUUENT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 505.22, ALogP 3.81, HBA 4, HBD 3, PSA 102.22, QED 0.28
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(I)cc1
InChIKey: VQRZUDVUZCFTDO-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 606.1, ALogP 4.55, HBA 3, HBD 3, PSA 78.43, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1C
InChIKey: FDDOLFDMTDIZNX-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 508.26, ALogP 4.56, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: OUDVCJKXBXYAJV-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): CCc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)c1
InChIKey: BPSRISCSIVKJDI-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 508.26, ALogP 4.5, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2cn(-c3ccccc3)nn2)cc1
InChIKey: DEECQNVLWFLNTJ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 623.35, ALogP 5.19, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIKey: GESAHKRRNZDSAD-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 604.35, ALogP 6.84, HBA 3, HBD 3, PSA 78.43, QED 0.09
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: NRJBJQJGONXISQ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 563.32, ALogP 5.07, HBA 5, HBD 3, PSA 91.32, QED 0.23
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2cnnn2-c2ccccc2)cc1
InChIKey: DAIFBJJFPUJAIH-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 623.35, ALogP 5.19, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc2ccccc12
InChIKey: CXTGQWXMAKACCU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 530.27, ALogP 5.1, HBA 3, HBD 3, PSA 78.43, QED 0.25
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: RFDGYNNXFQVRFM-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2ccccc2c1
InChIKey: RRWQSJCXNLQODI-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 530.27, ALogP 5.1, HBA 3, HBD 3, PSA 78.43, QED 0.25
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1-c1ccccc1
InChIKey: AQHUSSNCQKXHOD-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2cc3ccccc3cc2c1
InChIKey: JUVWQWOADPQPFM-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cc2ccccc2c2ccccc12
InChIKey: HJRQSMKNJOBECK-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc2cc3ccccc3cc12
InChIKey: OOPMTJXKNGQOOY-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
InChIKey: MOKUJYDZSIDWRN-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 540.3, ALogP 6.08, HBA 2, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: PXYUUQSMMYUYSP-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.42, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: CUMDJLVCVBQTKA-YSSOQSIOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 329.44, ALogP 2.8, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1
InChIKey: YPQYVVMLRSSTFW-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 3.19, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1O
InChIKey: SDJKQYUTPDOVQI-JLHYYAGUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 24320 nM (pChEMBL 4.610000133514404)
Descriptors: MW 274.32, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)O
InChIKey: MUMVNZHARHFSLP-SFHVURJKSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 430.51, ALogP 4.1, HBA 6, HBD 2, PSA 109.5, QED 0.48
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S
InChIKey: DAYICSHGSODSCK-BKUYFWCQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using pNPP as substrate
Measurement: IC50 = 24450 nM (pChEMBL 4.610000133514404)
Descriptors: MW 471.56, ALogP 4.98, HBA 6, HBD 1, PSA 75.43, QED 0.33
Compound (SMILES): O=C(O)CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: CBZKOVALZBMLBQ-NDENLUEZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using pNPP as substrate
Measurement: IC50 = 28150 nM (pChEMBL 4.550000190734863)
Descriptors: MW 532.47, ALogP 6.3, HBA 6, HBD 1, PSA 75.43, QED 0.21
Compound (SMILES): CS(=O)(=O)CCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: QEWJHGKQGHFKCH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.55, ALogP 3.21, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): O=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: OZMRAMSUYZLMIG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.56, ALogP 3.35, HBA 5, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): O=S1(=O)CCC(COc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: BITWXVYTBYRISR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.59, ALogP 3.6, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): CN(C)C(=O)CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: XRZMHKTZJWSXPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.49, ALogP 3.49, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): Fc1ccc(Cn2c(C3CCCN(Cc4ncco4)C3)nc3ccccc32)cc1
InChIKey: LUFOXAFMTZDQHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 390.46, ALogP 4.59, HBA 5, HBD 0, PSA 47.09, QED 0.5
Compound (SMILES): Cc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1
InChIKey: IGUBZXXWVQQSPY-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by whole cell patch clamp electrophysiology
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 307.4, ALogP 3.05, HBA 4, HBD 1, PSA 39.08, QED 0.81
Compound (SMILES): Fc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1
InChIKey: XFQZALCRWJDNNK-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.36, ALogP 2.88, HBA 4, HBD 1, PSA 39.08, QED 0.81
Compound (SMILES): Cc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: MCVGJQYUOLRXOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 323.47, ALogP 3.77, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): Fc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: SWFSQSZMVIJILA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.43, ALogP 3.6, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): Fc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1
InChIKey: SWFSQSZMVIJILA-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 327.43, ALogP 3.6, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): COc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1
InChIKey: SWDWBOARDFBZAD-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 339.46, ALogP 3.47, HBA 5, HBD 1, PSA 39.08, QED 0.79
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccoc4)ccc23)CC1
InChIKey: ZULPGIJFVSVHRG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in HEK293T cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 1, PSA 71.42, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccsc4)ccc23)CC1
InChIKey: PRWLDKKWXOINJS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in HEK293T cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 325.44, ALogP 2.69, HBA 6, HBD 1, PSA 58.28, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccco4)ccc23)CC1
InChIKey: ICIGFIHEQAKGAX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in HEK293T cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 1, PSA 71.42, QED 0.78
Compound (SMILES): Nc1nc(N2CCNCC2)c2ccc(-c3ccco3)cc2n1
InChIKey: UBEJREHBDACTGD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in HEK293T cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.35, ALogP 1.88, HBA 6, HBD 2, PSA 80.21, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)CNCC3
InChIKey: WDRSQVMCYDMWAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 331.37, ALogP 3.05, HBA 4, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): CC1(C)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: RNCHJFORGOZCAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 359.42, ALogP 3.79, HBA 4, HBD 1, PSA 59.31, QED 0.76
Compound (SMILES): CC1(C(F)F)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: KJOGLIKJNJFQMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 395.4, ALogP 4.03, HBA 4, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOCC1)NCC3
InChIKey: MWYHJSSIWDLJIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 401.46, ALogP 3.56, HBA 5, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCCOC1)NCC3
InChIKey: OVDCCBDDPCBOAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed human astrocytoma cells assessed as inhibition of 5-HT-induced cAMP accumulation after 1 hr preincubation by HTRF assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 401.46, ALogP 3.56, HBA 5, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): Cn1cc2nc(N)n3nc(-c4ccco4)nc3c2c1
InChIKey: FEOXDFKSJXVOAD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 254.25, ALogP 1.46, HBA 7, HBD 1, PSA 87.17, QED 0.56
Compound (SMILES): CCCn1cc2nc(N)n3nc(-c4ccco4)nc3c2c1
InChIKey: DMKJPAYMGBCNOU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 282.31, ALogP 2.33, HBA 7, HBD 1, PSA 87.17, QED 0.62
Compound (SMILES): Nc1nc2cn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: RWFVLGJFYKITLB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 344.38, ALogP 3.16, HBA 7, HBD 1, PSA 87.17, QED 0.54
Compound (SMILES): Nc1nc2cn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SFBLPDYRMGKGLC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.41, ALogP 3.55, HBA 7, HBD 1, PSA 87.17, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: JCTPGWIOTVQRJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 403.4, ALogP 3.53, HBA 8, HBD 2, PSA 111.51, QED 0.47
Compound (SMILES): CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2c1
InChIKey: ICGBCZUFVWBFGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 431.46, ALogP 4.4, HBA 8, HBD 2, PSA 111.51, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: OGKVNXXLANFINB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 493.53, ALogP 5.23, HBA 8, HBD 2, PSA 111.51, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZMRKZXCDAWJGSF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.55, ALogP 5.62, HBA 8, HBD 2, PSA 111.51, QED 0.28
Compound (SMILES): Cn1cc2nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc3c2c1
InChIKey: BVFLIOSLDNOXBH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.36, ALogP 2.92, HBA 8, HBD 2, PSA 115.17, QED 0.5
Compound (SMILES): Cn1ncc2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: JGOMPASXQKCRSZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 255.24, ALogP 0.85, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CCCn1ncc2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: JMHRTCFPAQIVHC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 283.3, ALogP 1.73, HBA 8, HBD 1, PSA 100.06, QED 0.61
Compound (SMILES): Nc1nc2cnn(CCc3ccccc3)c2c2nc(-c3ccco3)nn12
InChIKey: SLRFMWZADWPTCV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Nc1nc2cnn(CCCc3ccccc3)c2c2nc(-c3ccco3)nn12
InChIKey: XVPZIZMCZVRQNF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cnn(C)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: IORKPLVQKDZOMP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCCn1ncc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c21
InChIKey: ZAVIFQMSACOIGK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cnn(CCc4ccccc4)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: PCKMSZPDNZRROL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 494.52, ALogP 4.63, HBA 9, HBD 2, PSA 124.4, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cnn(CCCc4ccccc4)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: WITHCVZZZSWRQW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): Cn1cc2nc(N)n3nc(-c4ccco4)nc3c2n1
InChIKey: YNPWLGCKDUFABF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 255.24, ALogP 0.85, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CCCn1cc2nc(N)n3nc(-c4ccco4)nc3c2n1
InChIKey: ZAZPRMLVZGANMF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 283.3, ALogP 1.73, HBA 8, HBD 1, PSA 100.06, QED 0.61
Compound (SMILES): Nc1nc2cn(CCc3ccccc3)nc2c2nc(-c3ccco3)nn12
InChIKey: DVVJRAYQCKIHRD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Nc1nc2cn(CCCc3ccccc3)nc2c2nc(-c3ccco3)nn12
InChIKey: MTHYDGIDFZWZRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(C)nc3c3nc(-c4ccco4)nn23)cc1
InChIKey: CZFJGXTZYVGVHN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2n1
InChIKey: QSRHFDVVIAWOBB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)nc3c3nc(-c4ccco4)nn23)cc1
InChIKey: RAZBLCNSYCEXMB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 494.52, ALogP 4.63, HBA 9, HBD 2, PSA 124.4, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)nc3c3nc(-c4ccco4)nn23)cc1
InChIKey: XWFPABOZDIPVNP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): Cn1ncc2nc(NC3CCCCC3)n3nc(-c4ccco4)nc3c21
InChIKey: PVBJDBLCPLGLCH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 337.39, ALogP 3.02, HBA 8, HBD 1, PSA 86.07, QED 0.62