lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1=CCOCc2cc(ccc2OCCN2CCCCC2)Nc2nccc(n2)-c2cccc(c2)COC1
InChIKey: VLNBTEQPYIXIMB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 486.62, ALogP 5.35, HBA 7, HBD 1, PSA 68.74, QED 0.5
Compound (SMILES): O=C1CCCN1CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: HWPAUBMGDYJWHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.57, ALogP 4.49, HBA 7, HBD 1, PSA 85.81, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCc1ccc(O)c(/C=N/O)n1)CC2
InChIKey: OPEXRHHTTCQEDE-MTDXEUNCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to tabun-human AChE complex
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 461.56, ALogP 4.58, HBA 7, HBD 2, PSA 87.41, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCc1ccc(O)c(/C=N/O)n1)CC2
InChIKey: OKSPDBSTEZCWNM-VUTHCHCSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to tabun-human AChE complex
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 475.59, ALogP 4.97, HBA 7, HBD 2, PSA 87.41, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCCc1ccc(O)c(/C=N/O)n1)CC2
InChIKey: CQUMHRFRPNTKHI-TWKHWXDSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-human AChE complex
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 489.62, ALogP 5.36, HBA 7, HBD 2, PSA 87.41, QED 0.16
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4F)cc3)[C@@H]1C2.[I-]
InChIKey: DMLCHMQYXTYEEH-IUQUCOCYSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.53, ALogP 6.06, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc(Cl)c4)cc3)[C@@H]1C2.[I-]
InChIKey: ZSYUSEHSDXCBLV-XYOGLKKJSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.98, ALogP 6.58, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: LEINOXRFIYQSFV-ZPGRZCPFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of human wild type CXCR3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 644.82, ALogP 5.17, HBA 5, HBD 3, PSA 121.6, QED 0.12
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCC(=O)OC)CN2.Cl
InChIKey: RMEOAJCQENJBFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 306.36, ALogP 2.6, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(C#N)cc3)n2)ncn1
InChIKey: OYWKFCBFFWYLCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [18F]FITM from mGlu1 receptor in rat brain homogenates after 1 hr by gamma counting
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.46, ALogP 3.57, HBA 7, HBD 1, PSA 94.8, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N(C)c2nc(-c3cc(NC(C)C)ncn3)cs2)cc1
InChIKey: YWMSMVNZMJXUKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [18F]FITM from mGlu1 receptor in rat brain homogenates after 1 hr by gamma counting
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 367.48, ALogP 4.01, HBA 6, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(Cl)cc3)n2)ncn1
InChIKey: RZWIAMDYZKVZRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [18F]FITM from mGlu1 receptor in rat brain homogenates after 1 hr by gamma counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 387.9, ALogP 4.35, HBA 6, HBD 1, PSA 71.01, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1
InChIKey: WQBAZXIQANTUOY-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsome using midazolam as substrate by TDI shift assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.57, ALogP 2.86, HBA 8, HBD 2, PSA 108.4, QED 0.58
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIKey: LLUZGJRVXAFKKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.57, ALogP 6.65, HBA 4, HBD 0, PSA 48.67, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3O)c(=O)oc2c1
InChIKey: XBZIGRIVQPZHKB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation using [3H]-cAMP after 5 mins by liquid scintillation counter
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 394.51, ALogP 6.04, HBA 4, HBD 2, PSA 70.67, QED 0.36
Compound (SMILES): CCCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIKey: GLBHDBKJJWTLPC-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.59, ALogP 7.04, HBA 4, HBD 0, PSA 48.67, QED 0.24
Compound (SMILES): CCCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3O)c(=O)oc2c1
InChIKey: YNWOMOUVWNKICO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.54, ALogP 6.43, HBA 4, HBD 2, PSA 70.67, QED 0.32
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4ccccc4OC)c(=O)oc3c2)CCCC1
InChIKey: JDYPQQKFCAAXRZ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.55, ALogP 6.4, HBA 4, HBD 0, PSA 48.67, QED 0.4
Compound (SMILES): CCCCC1(c2cc(O)c3cc(Cc4ccccc4O)c(=O)oc3c2)CCCC1
InChIKey: XMUYRWBIWMWOQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation using [3H]-cAMP after 5 mins by liquid scintillation counter
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 392.5, ALogP 5.8, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4ccccc4OC)c(=O)oc3c2)CCCCC1
InChIKey: HFQQAEKLEDHEFF-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 6.79, HBA 4, HBD 0, PSA 48.67, QED 0.37
Compound (SMILES): CCCCC1(c2cc(O)c3cc(Cc4ccccc4O)c(=O)oc3c2)CCCCC1
InChIKey: BTQAIJPHDOPKAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 406.52, ALogP 6.19, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): Cc1cc(O)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: BBAXUAQXLWCMCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 3.71, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): Cc1ccc(Cc2cc3c(O)cc(C)cc3oc2=O)cc1
InChIKey: XDYGWSPHHHOZMW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 3.71, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): Cc1ccc(C(C)C)c2cc(Cc3ccccc3O)c(=O)oc12
InChIKey: LPJIGZWNPQFFEE-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 4.52, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1cccc(Cc2cc3c(OC)cccc3oc2=O)c1
InChIKey: FMMFFKBTDPPMMY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.32, ALogP 3.4, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COc1cccc(Cc2cc3c(OC)cc(Br)cc3oc2=O)c1
InChIKey: RQYLUIOUNCYUQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 375.22, ALogP 4.16, HBA 4, HBD 0, PSA 48.67, QED 0.64
Compound (SMILES): COc1cccc(Cc2cc3c(OC)cc(CBr)cc3oc2=O)c1
InChIKey: WENLBRLGGKESMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 389.25, ALogP 4.3, HBA 4, HBD 0, PSA 48.67, QED 0.48
Compound (SMILES): COc1cccc(Cc2cc3c(OC)cc(CO)cc3oc2=O)c1
InChIKey: BBUFFGPKCMWCSB-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.35, ALogP 2.89, HBA 5, HBD 1, PSA 68.9, QED 0.73
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(N)(=O)=O
InChIKey: CRSZBBYHHDCMTP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 266.32, ALogP 1.91, HBA 4, HBD 1, PSA 86.19, QED 0.9
Compound (SMILES): CCNS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1C
InChIKey: RTJPPXVTEHIEDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 294.38, ALogP 2.57, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N(C)C1CCCC1
InChIKey: ONUKWYBZXUKVSG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.47, ALogP 3.53, HBA 5, HBD 0, PSA 72.64, QED 0.81
Compound (SMILES): CCN(C1CCCC1)S(=O)(=O)c1cc(-c2c(C)noc2C)ccc1OC
InChIKey: HONVADOKRZTBCS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.49, ALogP 3.92, HBA 5, HBD 0, PSA 72.64, QED 0.76
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCCC1
InChIKey: NPQVJTLWIZJTET-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 320.41, ALogP 3.05, HBA 4, HBD 0, PSA 63.41, QED 0.87
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCCCC1
InChIKey: QKIZLQASTHBCLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.44, ALogP 3.44, HBA 4, HBD 0, PSA 63.41, QED 0.86
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCNCC1
InChIKey: HYOQSAJMQNECHX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.43, ALogP 1.86, HBA 5, HBD 1, PSA 75.44, QED 0.93
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCNCC1
InChIKey: XQWKMFVPDAAVEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.43, ALogP 1.56, HBA 6, HBD 1, PSA 84.67, QED 0.9
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: MLINPHLNCWOFRX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 336.41, ALogP 2.29, HBA 5, HBD 0, PSA 72.64, QED 0.86
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: BMGQMFHTPSJIIW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 352.41, ALogP 1.99, HBA 6, HBD 0, PSA 81.87, QED 0.84
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCNCC1
InChIKey: JJMLGJLFFAUARR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 349.46, ALogP 2.3, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCNCC1
InChIKey: VIAPGKPJAXZIMP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 365.46, ALogP 2, HBA 6, HBD 2, PSA 93.46, QED 0.84
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCNC1
InChIKey: MBPQBSOJNLSBMQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 349.46, ALogP 2.3, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCNC1
InChIKey: UPPXBXOYPZLBFZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.46, ALogP 2, HBA 6, HBD 2, PSA 93.46, QED 0.84
Compound (SMILES): Cc1noc(C)c1-c1cccc(S(=O)(=O)NC2CC2)c1
InChIKey: NKCXFZUAZYBPGA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 292.36, ALogP 2.4, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1noc(C)c1-c1ccc(O)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: PGPYYMNVIROGNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.41, ALogP 2.88, HBA 5, HBD 2, PSA 92.43, QED 0.9
Compound (SMILES): Cc1noc(C)c1-c1ccc(OCCN2CCNCC2)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: HOSLTVHKUMGQOX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 448.59, ALogP 2.46, HBA 7, HBD 2, PSA 96.7, QED 0.64
Compound (SMILES): Cc1noc(C)c1-c1ccc(OCCCN2CCOCC2)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: AXHJWOJNGFRTGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 463.6, ALogP 3.28, HBA 7, HBD 1, PSA 93.9, QED 0.57
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CC1
InChIKey: DRXUCZBMTLNYCO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.39, ALogP 2.71, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CC1
InChIKey: JZOMZTBBAILTQJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.39, ALogP 2.41, HBA 5, HBD 1, PSA 81.43, QED 0.91
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: YTFPNQZFSVSZGW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.44, ALogP 3.49, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: UVCXALYNQLGUTJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 350.44, ALogP 3.19, HBA 5, HBD 1, PSA 81.43, QED 0.9
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCCC1
InChIKey: PAXZSBFZQIWSKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.47, ALogP 3.88, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccccc1
InChIKey: MVONBAJIJXJZNV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 342.42, ALogP 4.07, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccccc1
InChIKey: QXAPWPVUMQBBCB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 358.42, ALogP 3.77, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: WGMAQYUYNQXUDX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 376.87, ALogP 4.72, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: QQHAEBNIGSWFDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 392.86, ALogP 4.42, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: RCYMFVYTSIXHHI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.87, ALogP 4.72, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: UGZJMSVKXJNNSN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 376.87, ALogP 4.72, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1C
InChIKey: ZZWKKPJOUHFHRP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.45, ALogP 4.08, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1OC
InChIKey: QJXGOABVFOATSF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 388.45, ALogP 3.78, HBA 6, HBD 1, PSA 90.66, QED 0.69
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2C)c1
InChIKey: JSUYLKKHYGOFLO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.45, ALogP 4.08, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2OC)c1
InChIKey: GVZJAPYHAKPDMB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.45, ALogP 3.78, HBA 6, HBD 1, PSA 90.66, QED 0.69
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2C)cc1
InChIKey: AJEBJZBGRXUSEV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 372.45, ALogP 4.08, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2OC)cc1
InChIKey: CBDNQLWEBDFRNQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.45, ALogP 3.78, HBA 6, HBD 1, PSA 90.66, QED 0.69
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCc1ccccc1
InChIKey: WWWXTNNNFFUVPX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 356.45, ALogP 3.75, HBA 4, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCc1ccccc1
InChIKey: QKQSHKXIHWMZBP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.45, ALogP 3.45, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCCc1ccccc1
InChIKey: HUJNTKAIOQIUQI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 370.47, ALogP 3.79, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCCCc1ccccc1
InChIKey: DRGJJHYJRRBMNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 384.5, ALogP 4.18, HBA 4, HBD 1, PSA 72.2, QED 0.62
Compound (SMILES): COCCNS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1C
InChIKey: YEJMUBAWJLSIGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 324.4, ALogP 2.19, HBA 5, HBD 1, PSA 81.43, QED 0.82
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCCCO
InChIKey: CSJAANWZLHJVMP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 324.4, ALogP 1.93, HBA 5, HBD 2, PSA 92.43, QED 0.79
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC(C)(C)C
InChIKey: ZPZYOXJIFOEOCZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.43, ALogP 3.34, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: MPEHLMJOBXIHAL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.44, ALogP 4.77, HBA 3, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: JBSNALXXNTWUEC-SFQUDFHCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 562.67, ALogP 6.29, HBA 5, HBD 3, PSA 113.32, QED 0.22
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: ICSJJGLAKDSPMF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from recombinant human prostanoid DP1 receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.37, ALogP 3.94, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: CJMNXSKEVNPQOK-LVEJAMMSSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.46, ALogP 0.92, HBA 8, HBD 4, PSA 142.75, QED 0.35
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3F)c(C(=O)O)cnc2c1
InChIKey: BQHNXKHTIUBEHE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.38, ALogP 5.09, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): COc1cc2c(Nc3ccccc3F)ccnc2cc1-c1c(C)noc1C
InChIKey: CVBSGMKDMQGNAG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 363.39, ALogP 5.4, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@@H](C)c3ccccn3)c12
InChIKey: VUVUVNZRUGEAHB-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.45, ALogP 4.16, HBA 7, HBD 1, PSA 98.83, QED 0.47
Compound (SMILES): CO[C@H](C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: OMMVFRZSBCRMQD-LJYZBVLISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 553.7, ALogP 3.86, HBA 8, HBD 3, PSA 111.17, QED 0.41
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2ccncc2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: JSYZFOJZNAGVKR-OIFRRMEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 572.75, ALogP 4.8, HBA 7, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2ccccn2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: KSQJUIXMCGQLTA-OIFRRMEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 572.75, ALogP 4.8, HBA 7, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2ncco2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: ZSKDOJWDZUSTHX-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 562.71, ALogP 4.4, HBA 8, HBD 3, PSA 118.74, QED 0.31
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2nccn2C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: OWSUWCSVFOZIGR-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 575.75, ALogP 4.14, HBA 8, HBD 3, PSA 110.53, QED 0.32
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: JVNKLECJDZSZDR-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 578.78, ALogP 4.86, HBA 8, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2cncs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: QQEJGTCLITVFBA-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 578.78, ALogP 4.86, HBA 8, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2cscn2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: PRYJXFKQLNPQBU-UNCTUWKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 578.78, ALogP 4.86, HBA 8, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2cn1
InChIKey: HTBCXNBZJPZOBH-FCHUYYIVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 372.47, ALogP 3.07, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): O=C(c1ccno1)N1CC2CNCC2C1
InChIKey: DFVICVZMQQSUPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): O=C(c1cnco1)N1CC2CNCC2C1
InChIKey: CRHHYTWGPWXCHF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1cccnc1
InChIKey: WQVOCWHVRYZKFN-MDWZMJQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as induction of intracellular Ca2+ influx by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 200.28, ALogP 2.19, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): O=C(C1CC1)N1CC2CNCC2C1
InChIKey: OEWOQZPDLZUIGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 180.25, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(C1CC1)N1CC2CNCC(C2)C1
InChIKey: SKFPODQWUBSOEM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 194.28, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CC2CNC(C2)C1
InChIKey: HFALPZZGNQXIMP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: HFALPZZGNQXIMP-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: HFALPZZGNQXIMP-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC2C1
InChIKey: UXOBDWKUWQKDRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC(C2)C1
InChIKey: PSXPQUNJMZAIKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CC2CNC(C2)C1
InChIKey: JYUTVPNZUICOSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: JYUTVPNZUICOSN-BDAKNGLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: JYUTVPNZUICOSN-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC2C1
InChIKey: HZQBHNQELXWIPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C/C(=O)O)c1
InChIKey: GNFSYBNDPOBXLJ-SNAWJCMRSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 234.21, ALogP 0.36, HBA 3, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)O)c1
InChIKey: GNFSYBNDPOBXLJ-PLNGDYQASA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.21, ALogP 0.36, HBA 3, HBD 3, PSA 109.49, QED 0.65