lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: ZZMIPZLRKFEGIA-RMKNXTFCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 306.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 353.42, ALogP 2.53, HBA 6, HBD 0, PSA 58.16, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: KXIAPZBSMUEUCE-RMKNXTFCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.24, ALogP 2.51, HBA 5, HBD 0, PSA 48.93, QED 0.69
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: GDFPOIHRMVYESO-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity P2X1 receptor in Apyrase pre-treated human platelets assessed as inhibition of TRAP6-induced platelet aggregation pre-incubated for 30 mins before TRAP6 stimulation by aggregometry
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 333.23, ALogP 4.98, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: YBMQJGHRUVZVEV-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity P2X1 receptor in Apyrase pre-treated human platelets assessed as inhibition of TRAP6-induced platelet aggregation pre-incubated for 30 mins before TRAP6 stimulation by aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.73, ALogP 4.88, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIKey: XJZGVGGXZKPYHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 3.69, HBA 5, HBD 2, PSA 97.97, QED 0.57
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)N(Cc1ccccn1)c1cccnc1
InChIKey: OGXXKPFHNVXBOY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.41, ALogP 4.41, HBA 3, HBD 0, PSA 46.09, QED 0.46
Compound (SMILES): COCCN(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: KYVRRIBUUIKSND-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 352.37, ALogP 3.46, HBA 3, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): N#CCCCN(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: XWUMIHJVMJIXPR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 361.39, ALogP 4.12, HBA 3, HBD 0, PSA 56.99, QED 0.47
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)N(Cc1ccccn1)Cc1ccccn1
InChIKey: DQLNXKOHYMLNQF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.43, ALogP 4.41, HBA 3, HBD 0, PSA 46.09, QED 0.43
Compound (SMILES): CCCN(c1cncnc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: GJNNRVZGIZOTOO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.36, ALogP 3.62, HBA 3, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): CCNCc1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1
InChIKey: PMOYHZUHMRBKJN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 351.84, ALogP 4.02, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: LZRGPVBUCASWQB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 393.88, ALogP 3.74, HBA 6, HBD 0, PSA 55.55, QED 0.53
Compound (SMILES): Cc1nc2ccc(CN3CCN(C)CC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: QINZPNYWORORJH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.92, ALogP 3.65, HBA 6, HBD 0, PSA 49.56, QED 0.52
Compound (SMILES): Cc1nc2ccc(NC3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: YDOZLNHCYOKRDQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 393.88, ALogP 4.5, HBA 6, HBD 1, PSA 64.34, QED 0.55
Compound (SMILES): Cc1nc2ccc(N[C@H]3CC[C@H](O)CC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: KNIOZKBZHBPMPJ-KOMQPUFPSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.91, ALogP 4.62, HBA 6, HBD 2, PSA 75.34, QED 0.52
Compound (SMILES): Cc1nc2ccc(CN3CCC(O)CC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: OIOIOFDJPMGWSE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 407.91, ALogP 3.86, HBA 6, HBD 1, PSA 66.55, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1
InChIKey: MKNKYIBULNNKQR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 366.81, ALogP 4.08, HBA 6, HBD 0, PSA 69.38, QED 0.51
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1
InChIKey: JHNQIJOFPJQWJX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 365.82, ALogP 3.66, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4OC)n3c2c1
InChIKey: HXWSGMZHUJKHOE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 361.41, ALogP 3.01, HBA 6, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4F)n3c2c1
InChIKey: ASJRPPJEYHNNET-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 349.37, ALogP 3.14, HBA 5, HBD 1, PSA 72.18, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccn4)n3c2c1
InChIKey: CBPBGAAUJILPTQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 332.37, ALogP 2.4, HBA 6, HBD 1, PSA 85.07, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4cccnc4OC)n3c2c1
InChIKey: QVUMIQCLVPRUBJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 362.39, ALogP 2.41, HBA 7, HBD 1, PSA 94.3, QED 0.6
Compound (SMILES): Cc1nc2ccc(C(=O)NCc3ccccc3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: LPZCANRRYYLKAQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 427.9, ALogP 4.84, HBA 5, HBD 1, PSA 72.18, QED 0.45
Compound (SMILES): Cc1nc2ccc(C(=O)N(C)Cc3ccccc3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: YHJHPCMSWXKLIU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.92, ALogP 5.18, HBA 5, HBD 0, PSA 63.39, QED 0.39
Compound (SMILES): Cc1nc2ccc(C(=O)NCCc3ccccc3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: XNYYCWIPILCSBL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 441.92, ALogP 4.88, HBA 5, HBD 1, PSA 72.18, QED 0.42
Compound (SMILES): Cc1nc2ccc(C(=O)NCCN3CCCC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: KTVOIZSPBSYWIC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 434.93, ALogP 3.73, HBA 6, HBD 1, PSA 75.42, QED 0.52
Compound (SMILES): CC(=O)c1ccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: ZFGJOSGQTRSQDZ-JXMROGBWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 0, PSA 66, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(C#N)cc3)n2C)n(C)c1=O
InChIKey: FWYHZAHCIAKXRA-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 320.35, ALogP 1.62, HBA 6, HBD 0, PSA 72.72, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: RQLGXOPACNRPQG-RMKNXTFCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 140.8 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.78, ALogP 1.79, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(cc(C#Cc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: MBTQZNCEGZAGQD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.77, ALogP 1.63, HBA 5, HBD 0, PSA 48.93, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(cc(C#Cc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: BQZZHMQADDYTQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.77, ALogP 1.63, HBA 5, HBD 0, PSA 48.93, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(c3ccc(-c4cccc(Cl)c4)cc3n2C)n(C)c1=O
InChIKey: FFECTUSSILZCCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.81, ALogP 3.05, HBA 5, HBD 0, PSA 48.93, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(c3cc(OCc4ccccc4)ccc3n2C)n(C)c1=O
InChIKey: LBLUMRUIHKRZMS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 2.31, HBA 6, HBD 0, PSA 58.16, QED 0.57
Compound (SMILES): COc1cccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: JIFDQSFRBJEEAE-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 390.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 325.37, ALogP 1.75, HBA 6, HBD 0, PSA 58.16, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3cccc(C(F)(F)F)c3)n2C)n(C)c1=O
InChIKey: ABSJQRQXPUIGHS-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.34, ALogP 2.76, HBA 5, HBD 0, PSA 48.93, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(F)cc3)n2C)n(C)c1=O
InChIKey: IRRLLWAWPFWSBH-RMKNXTFCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 423.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 313.33, ALogP 1.89, HBA 5, HBD 0, PSA 48.93, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: CUWBKAWUQFYRQI-RMKNXTFCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 329.79, ALogP 2.4, HBA 5, HBD 0, PSA 48.93, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(C(F)(F)F)cc3)n2C)n(C)c1=O
InChIKey: YAFKHDVBTUJQFW-RMKNXTFCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 530.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 363.34, ALogP 2.76, HBA 5, HBD 0, PSA 48.93, QED 0.7
Compound (SMILES): Cc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: VIZLOCIWSKXQJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Positive allosteric modulation of rat muscarinic M3 receptor assessed as acetylcholine response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.8, ALogP 3.04, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): C[Si](C)(c1ccccc1)c1ccc(O)cc1
InChIKey: QXIQBDCQUFEYPC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-fused ERbeta expressed in HEK293 cells assessed as inhibition of E2-induced transcriptional activation after 24 hrs by luciferase/beta-galactosidase reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 228.37
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1
InChIKey: QIXIXNQUZZMYMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 405.35, ALogP 3.52, HBA 4, HBD 1, PSA 58.36, QED 0.68
Compound (SMILES): O=C1CCCN1C1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
InChIKey: CNUWMYXCQATFJB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.55, ALogP 4.82, HBA 7, HBD 0, PSA 71.7, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: JXGIYKRRPGCLFV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition to SARS-CoV-2 -Mpro assessed as inhibition constant by native mass spectrometric analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.55, ALogP 5.27, HBA 4, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: JXGIYKRRPGCLFV-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to His-tagged SARS-CoV-2 Main protease BetaCoV/Wuhan/WIV04/2019 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant by FRET assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.55, ALogP 5.27, HBA 4, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-c3cccc(OC)c3)n2)c1
InChIKey: WMZQATIJDWATFY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 349.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-c3cccc(OC)c3OC)n2)c1OC
InChIKey: KEKAMKGLDCNNBK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]4-(2-[7-Amino-2-(2-furyl) [1,2,4]triazolo[2,3-alpha] [1,3,5]triazin-5-ylamino]ethyl)phenol from human adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 375.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 409.44, ALogP 3.8, HBA 7, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: WPGRSZLFNFYSPR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 941.05, ALogP 4.89, HBA 12, HBD 4, PSA 216.1, QED 0.09
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: XLNFBXKUCFOQRQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 955.08, ALogP 5.28, HBA 12, HBD 4, PSA 216.1, QED 0.08
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: DRCOOMXUPYOBBW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 983.14, ALogP 6.06, HBA 12, HBD 4, PSA 216.1, QED 0.06
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: BZTZPJQXNWROKR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1011.19
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: BUELAJMDFCPTAV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1039.24
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: FHCIUVTYGHWJQR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1123.41
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccc(C(=O)N4CCCN(C5(c6ccc(Oc7ccccc7)cc6)C(=O)NC(=O)NC5=O)CC4)cc3)CC2)C(=O)N1
InChIKey: UKASSNVNXOWYDK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 918.96, ALogP 4.09, HBA 12, HBD 4, PSA 216.1, QED 0.15
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: PHKLGXHLOXCURO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 870.92, ALogP 2.94, HBA 12, HBD 4, PSA 216.1, QED 0.16
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: XATUMTIXUAJCSA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 884.95, ALogP 3.33, HBA 12, HBD 4, PSA 216.1, QED 0.15
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: HTUSESRFPXTJLY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 898.97, ALogP 3.72, HBA 12, HBD 4, PSA 216.1, QED 0.11
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: LYRSIRCJLISGFP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 913, ALogP 4.11, HBA 12, HBD 4, PSA 216.1, QED 0.1
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: WDDBBBHPBMFFCX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 927.03, ALogP 4.5, HBA 12, HBD 4, PSA 216.1, QED 0.1
Compound (SMILES): O=C(CCCCCONC(=O)Nc1cnc2ccccc2c1)NO
InChIKey: WIIHTSGYTBNRBX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 expressed in insect cells using Boc-K(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 2.35, HBA 5, HBD 4, PSA 112.58, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit D816H mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit D816H mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit D816H mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: LEVUGJCIFKFWLI-ZMOGYAJESA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94181 nM (pChEMBL 4.026000022888184)
Descriptors: MW 536.16, ALogP 4.38, HBA 4, HBD 2, PSA 78.76, QED 0.28
Compound (SMILES): C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: GKDCYDHTHCBRLI-RCCKNPSSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.86, ALogP 3.79, HBA 5, HBD 0, PSA 61.98, QED 0.45
Compound (SMILES): Cn1cccc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: VVDWLSQEGZBOBU-NBVRZTHBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.39, ALogP 2.18, HBA 4, HBD 0, PSA 23.77, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: FOHZDTKASOAAHR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 348.45, ALogP 5.02, HBA 2, HBD 1, PSA 45.33, QED 0.67
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: DSQDJFIPMKAAEA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 368.44, ALogP 5.39, HBA 2, HBD 1, PSA 45.33, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: SGMQGHSYVKSXJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 347.46, ALogP 5.06, HBA 1, HBD 2, PSA 48.13, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: ZIYQEALFXCILIA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.35, ALogP 4.78, HBA 1, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): O=C(Oc1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: SLMXNJGLKVCCJH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 376.33, ALogP 4.45, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): CCCCCc1cccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)c1
InChIKey: NFYNNYWTIHEANH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.47, ALogP 5.16, HBA 3, HBD 2, PSA 65.56, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIKey: AADBLBDNKSDEHY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.45, ALogP 4.73, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: OQHBZCPDRBRRLQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 384.44, ALogP 5.1, HBA 3, HBD 2, PSA 65.56, QED 0.51
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ALVQMTIPUHDWOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 384.44, ALogP 5.1, HBA 3, HBD 2, PSA 65.56, QED 0.51
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)c1
InChIKey: SQFKPPTZMUHVSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.46, ALogP 4.76, HBA 2, HBD 3, PSA 68.36, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIKey: HFOVEBXKPMCLNH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 4.76, HBA 2, HBD 3, PSA 68.36, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: DABLVTLMMGZULL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 375.35, ALogP 4.48, HBA 2, HBD 3, PSA 68.36, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: KMBADDOSUZGLRW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.35, ALogP 4.48, HBA 2, HBD 3, PSA 68.36, QED 0.59
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ROTOWNTYVRPDBF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.45, ALogP 5.13, HBA 2, HBD 3, PSA 68.36, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ACXFNIABNDSHLJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.45, ALogP 5.13, HBA 2, HBD 3, PSA 68.36, QED 0.45
Compound (SMILES): CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: CDZHAJPWVCHDAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 377.49, ALogP 5.32, HBA 2, HBD 3, PSA 68.36, QED 0.54
Compound (SMILES): CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: NMPUQWLHCXWBAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 389.38, ALogP 5.04, HBA 2, HBD 3, PSA 68.36, QED 0.55
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: LWDQBCXSBWLKRA-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.69, ALogP 7.9, HBA 2, HBD 2, PSA 56.33, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIKey: NTWYHWVQCWADJS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 348.45, ALogP 4.37, HBA 2, HBD 2, PSA 56.33, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: IJNSBNQHKKYWOY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 368.44, ALogP 4.74, HBA 2, HBD 2, PSA 56.33, QED 0.54
Compound (SMILES): O=C(Cc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: JKCWMHBVCJOUKA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 382.46, ALogP 4.67, HBA 2, HBD 2, PSA 56.33, QED 0.54
Compound (SMILES): CC(C)(C)c1cccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)c1
InChIKey: IFYAMRAHDMRWCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 364.45, ALogP 4.73, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Affinity On-target Cellular interaction: (TOPFLASH reporter assay, SW480 colon carcinoma cells) EUB0000116c CTNNB1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 548.64, ALogP 4.27, HBA 4, HBD 2, PSA 93.19, QED 0.38
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: ZLZJYPLAARWUEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 448.96, ALogP 4.37, HBA 7, HBD 1, PSA 77.31, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: BAKKPDUWEXRTIN-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorescence assay
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 280.32, ALogP 1.72, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)NOCCCCCC(=O)NO)cc1C
InChIKey: XBQPEXDCROFSOE-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorescence assay
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: VRYZCEONIWEUAV-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorescence assay
Measurement: IC50 = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2C#N)s1
InChIKey: OOKAYBMMWNSBPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 367.39, ALogP 3.47, HBA 9, HBD 2, PSA 129.66, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1
InChIKey: SGOFFNQMBSXTRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.48, ALogP 2.21, HBA 9, HBD 3, PSA 146.68, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: UFUGKBGESCNADR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.51, ALogP 3.04, HBA 9, HBD 2, PSA 116.06, QED 0.63
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: CSSKMDOTUWJHLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.46, ALogP 4.96, HBA 8, HBD 2, PSA 105.87, QED 0.35
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: MFUWMPKHVOQTMZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: MFUWMPKHVOQTMZ-QHCPKHFHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): COc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cell membranes after 30 mins
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): NC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-SECBINFHSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-fusion tagged human SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 (DE3) using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2/FLK1 (unknown origin)
Measurement: IC50 = 13310 nM (pChEMBL 4.880000114440918)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2/FLK1 (unknown origin)
Measurement: IC50 = 15960 nM (pChEMBL 4.800000190734863)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3ccccc3)CCN(C)C2)cc1OC
InChIKey: GYBGSRCFWGEOKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 381.47, ALogP 3.58, HBA 5, HBD 0, PSA 48, QED 0.69