lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cccc(-c2ccc(CC(NC(=O)c3ccc(OC)c(COC)c3)C(=O)NCCN(C)C)cc2)c1
InChIKey: FHGWYOLZGNZKKZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 517.67, ALogP 4.09, HBA 5, HBD 2, PSA 79.9, QED 0.36
Compound (SMILES): COCc1cc(C(=O)NC(Cc2ccc(-c3cccc(C(C)C)c3)cc2)C(=O)NCCN(C)C)ccc1OC
InChIKey: YZGIYVNTXWDDDE-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 531.7, ALogP 4.65, HBA 5, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): COCc1cc(C(=O)NC(Cc2ccc(-c3cccc(C(C)(C)C)c3)cc2)C(=O)NCCN(C)C)ccc1OC
InChIKey: IHFLSIHUBSRYQL-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 545.72, ALogP 4.83, HBA 5, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): COCc1cc(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NCCN(C)C)ccc1OC
InChIKey: UYGJHIPTYRITMS-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.62, ALogP 3.53, HBA 5, HBD 2, PSA 79.9, QED 0.41
Compound (SMILES): CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CCNC2)sc1C
InChIKey: PMTLKNOARSHUJB-ZJSXRUAMSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 560.64, ALogP 4.79, HBA 6, HBD 3, PSA 92.35, QED 0.33
Compound (SMILES): CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)NCCN(C)C)sc1C
InChIKey: YDGPTQNAUYPLFV-XMMPIXPASA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 562.66, ALogP 4.99, HBA 6, HBD 2, PSA 83.56, QED 0.33
Compound (SMILES): CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)nc2)C(=O)NCCN(C)C)sc1C
InChIKey: JVBABXCWGNKUHQ-XMMPIXPASA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 546.66, ALogP 5.11, HBA 5, HBD 2, PSA 74.33, QED 0.35
Compound (SMILES): CCOc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CCNC2)ccc1C
InChIKey: SMNRBVOTAQTPMY-RCZVLFRGSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 556.59, ALogP 4.17, HBA 6, HBD 3, PSA 101.58, QED 0.35
Compound (SMILES): COCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)ccc1OC
InChIKey: CWJYPWMOERGZPQ-AREMUKBSSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 557.61, ALogP 4.55, HBA 5, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): COCc1cc(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)ccc1OC
InChIKey: CWJYPWMOERGZPQ-SANMLTNESA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 557.61, ALogP 4.55, HBA 5, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)sc1C
InChIKey: FCNFVEJKQISIMT-RUZDIDTESA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 545.67, ALogP 5.71, HBA 4, HBD 2, PSA 61.44, QED 0.32
Compound (SMILES): CCCc1cc(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)sc1C
InChIKey: FCNFVEJKQISIMT-VWLOTQADSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 545.67, ALogP 5.71, HBA 4, HBD 2, PSA 61.44, QED 0.32
Compound (SMILES): CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)O)sc1C
InChIKey: UMXWZFMOAXUGQS-OAQYLSRUSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 475.53, ALogP 6.12, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): CCCc1cc(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)O)sc1C
InChIKey: UMXWZFMOAXUGQS-NRFANRHFSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 475.53, ALogP 6.12, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): C/C=C/c1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)N[C@@H]2CCNC2)ccc1C
InChIKey: JBGPTABXBVOSBM-OUSLXHSISA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 535.61, ALogP 5.53, HBA 3, HBD 3, PSA 70.23, QED 0.36
Compound (SMILES): C/C=C/c1cc(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)N[C@@H]2CCNC2)ccc1C
InChIKey: JBGPTABXBVOSBM-UBUADSEMSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 535.61, ALogP 5.53, HBA 3, HBD 3, PSA 70.23, QED 0.36
Compound (SMILES): C/C=C/c1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)O)ccc1C
InChIKey: XLTMFKMBNAYIMC-ISTCRNMPSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 467.49, ALogP 6.14, HBA 2, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): C/C=C/c1cc(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)O)ccc1C
InChIKey: XLTMFKMBNAYIMC-JURIHQFCSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 467.49, ALogP 6.14, HBA 2, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1C(C)C
InChIKey: JPHLCGRVFUCWIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 409.49, ALogP 3.32, HBA 9, HBD 3, PSA 131.96, QED 0.56
Compound (SMILES): Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(S(C)(=O)=O)c2)n1
InChIKey: RFOXDJCJLFNLBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 415.48, ALogP 1.59, HBA 10, HBD 3, PSA 156.87, QED 0.56
Compound (SMILES): Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(S(=O)(=O)c3ccccc3)c2)n1
InChIKey: IOYMOANGBJUQON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 477.55, ALogP 3.02, HBA 10, HBD 3, PSA 156.87, QED 0.38
Compound (SMILES): COc1cc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cnc1OC
InChIKey: BGEXTJGOTZMOEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 397.44, ALogP 2.21, HBA 10, HBD 3, PSA 141.19, QED 0.57
Compound (SMILES): COc1cncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)c1
InChIKey: GIJFIWCYFZUZAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 367.41, ALogP 2.2, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CO)CO
InChIKey: WLQISWHMHISXMV-KUBAVDMBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus infected Sf9 cells using N-(6-methoxypyridin-3-yl)octanamide as substrate measured for 15 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.59, ALogP 4.93, HBA 3, HBD 3, PSA 69.56, QED 0.3
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(O)CO
InChIKey: HZLZMAKGSBGAAI-KUBAVDMBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus infected Sf9 cells using N-(6-methoxypyridin-3-yl)octanamide as substrate measured for 15 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.59, ALogP 4.93, HBA 3, HBD 3, PSA 69.56, QED 0.3
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: OVKKNJPJQKTXIT-JLNKQSITSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.53, ALogP 5.02, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CCNC(=O)Nc1cc(-c2cccc(N3CCc4cc(N(C)C)ccc4C3=O)c2CO)cn(C)c1=O
InChIKey: YPIGJQTWURGHKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.58, ALogP 2.95, HBA 6, HBD 3, PSA 106.91, QED 0.49
Compound (SMILES): CNC(=O)Nc1cc(-c2ccc(F)c(N3CCc4cc(N(C)C)ccc4C3=O)c2CO)cn(C)c1=O
InChIKey: KKGPRNBNMWZGBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 493.54, ALogP 2.7, HBA 6, HBD 3, PSA 106.91, QED 0.51
Compound (SMILES): CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O
InChIKey: NKXNTWJLXPDDIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 580.69, ALogP 3.79, HBA 9, HBD 2, PSA 103.17, QED 0.34
Compound (SMILES): CN(C)c1ccc2c(c1)CCN(c1cc(F)cc(-c3cc(Nc4ccc(N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O
InChIKey: GAULSHKESBIJJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 598.68, ALogP 3.93, HBA 9, HBD 2, PSA 103.17, QED 0.33
Compound (SMILES): CN(C)c1ccc2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cn5)c(=O)n(C)c4)c3CO)ccc2c1
InChIKey: OLRVVVZNPYWNDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 606.68, ALogP 3.53, HBA 10, HBD 2, PSA 121.93, QED 0.29
Compound (SMILES): CN(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cn5)c(=O)n(C)c4)c3CO)ccc2c1
InChIKey: PCVMXQPADBQRFE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 624.67, ALogP 3.66, HBA 10, HBD 2, PSA 121.93, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCc6cc(C(C)(C)C#N)ccc6C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: AGYUPCIZKFOGBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 617.75, ALogP 4.44, HBA 9, HBD 2, PSA 117.73, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCc6cc(C(C)(C)C#N)cc(F)c6C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: AGMLIXLHTZGRPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 635.74, ALogP 4.58, HBA 9, HBD 2, PSA 117.73, QED 0.3
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)ccc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZBEHGOVQAUSDTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 602.74, ALogP 5.01, HBA 9, HBD 2, PSA 95.63, QED 0.26
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: GOXMNRJCRDHRBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 620.73, ALogP 5.15, HBA 9, HBD 2, PSA 95.63, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(Cl)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZIRNDUAARHAZAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 623.16, ALogP 5.27, HBA 9, HBD 2, PSA 95.63, QED 0.26
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)ccc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: YBHPGRVZUMGBFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 619.77, ALogP 4.82, HBA 10, HBD 2, PSA 108.52, QED 0.27
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: WTOWDDDTXKWNMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 637.76, ALogP 4.96, HBA 10, HBD 2, PSA 108.52, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: DYOHWZVHPURBQP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 623.73, ALogP 4.57, HBA 10, HBD 2, PSA 108.52, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1Br)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: UTVAXMHAHQMQHK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged human recombinant SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 402.29, ALogP 6.52, HBA 1, HBD 1, PSA 29.1, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: PSEHMRCGQYJQIJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged human recombinant SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 353.42, ALogP 5.77, HBA 2, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): O=C(Nc1ccccn1)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: CERCKSXZGPTSLS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged human recombinant SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 324.38, ALogP 5.15, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): O=C(Nc1cccnc1)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: PXEIUAXBVZSCML-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged human recombinant SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 324.38, ALogP 5.15, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): O=C(Nc1ccncc1)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: NJNLBELULSCGTI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged human recombinant SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 5.15, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): O=C(Nc1cnccn1)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: RYRANLYNSWIUQP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged human recombinant SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): O=C(Nc1ncccn1)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: LFHNMNSRGMIXAY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged human recombinant SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): O=C(Nc1cccnn1)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: BAHARDUSWCCFJE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged human recombinant SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): O=C(Nc1ccnnc1)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: IZLNWGVHMFIAPD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged human recombinant SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): O=C(Nc1cc[nH]n1)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: MNKDHMSNLSXTME-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged human recombinant SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 313.36, ALogP 4.48, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=C(Nc1nc[nH]n1)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: LJNYLIMAVAWNCA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged human recombinant SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 314.35, ALogP 3.88, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(Nc1nccs1)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: VSURMDLUWJGMPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged human recombinant SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 330.41, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): O=C(Nc1cnccc1Br)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: CPSPDZNAUKTMPS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged human recombinant SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.28, ALogP 5.92, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: BZPWECQJUPAMSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calcium influx incubated for 20 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 647.75, ALogP 5.58, HBA 9, HBD 2, PSA 101.62, QED 0.23
Compound (SMILES): Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: ZSXLSBLFGWIGSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calcium influx incubated for 20 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 648.74, ALogP 4.52, HBA 10, HBD 2, PSA 104.86, QED 0.25
Compound (SMILES): CN1CC(N2CCN(c3ccc(Nc4cc(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)cn(C)c4=O)nc3)CC2)C1
InChIKey: WKCVILZBPCHGNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calcium influx incubated for 20 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 661.78, ALogP 4.44, HBA 10, HBD 2, PSA 98.87, QED 0.25
Compound (SMILES): Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(C(=O)C4CC4)CC3)cn2)c1=O
InChIKey: DJZSEWHZAWIJAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calcium influx incubated for 20 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 660.75, ALogP 5.06, HBA 9, HBD 2, PSA 112.7, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)ccc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: CSYFTNOGJGAJIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calcium influx incubated for 20 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 588.71, ALogP 4.62, HBA 9, HBD 2, PSA 95.63, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6nc(C7CC7)ccc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: QPIVVOHSEVHIRG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calcium influx incubated for 20 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 589.7, ALogP 4.01, HBA 10, HBD 2, PSA 108.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)ncc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: PPQIREHIODVYSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calcium influx incubated for 20 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 589.7, ALogP 4.01, HBA 10, HBD 2, PSA 108.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(N(C)C)ncc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: MTMDQIGYIOXORW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calcium influx incubated for 20 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 592.7, ALogP 3.2, HBA 11, HBD 2, PSA 111.76, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6ccccc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: YTUAMYAWWSABGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incubated for 1 hr by TR-FRET based HTRF kinase assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 548.65, ALogP 3.74, HBA 9, HBD 2, PSA 95.63, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(CNc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)cc2)CC1
InChIKey: ONHQYKGLUMORJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incubated for 1 hr by TR-FRET based HTRF kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 619.74, ALogP 5.23, HBA 8, HBD 2, PSA 82.74, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)cc2)CC1
InChIKey: BJLJQNWEMWZAPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calcium influx incubated for 20 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 633.72, ALogP 4.87, HBA 8, HBD 2, PSA 99.81, QED 0.27
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4)cn(C)c3=O)nc2)CC1
InChIKey: OMKARZOOTQMGSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calcium influx incubated for 20 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 576.68, ALogP 5.26, HBA 8, HBD 1, PSA 75.4, QED 0.3
Compound (SMILES): Cc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O
InChIKey: DDPZNTYDFQHBDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calcium influx incubated for 20 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 590.7, ALogP 5.57, HBA 8, HBD 1, PSA 75.4, QED 0.28
Compound (SMILES): Cc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c(=O)n(C)c2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O
InChIKey: RFRWGHSIAPNITJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calcium influx incubated for 20 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 632.74, ALogP 5.34, HBA 9, HBD 1, PSA 84.63, QED 0.26
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(N3CCN(C)CC3)cn2)c(=O)n(C)c1
InChIKey: HFTNEZGDPAHPNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calcium influx incubated for 20 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 564.73, ALogP 5.8, HBA 7, HBD 2, PSA 82.5, QED 0.31
Compound (SMILES): Cc1c(Nc2ncnc3ccccc23)cccc1-c1c[nH]c(=O)c(Nc2ccc(N3CCN(C)CC3)cn2)c1C
InChIKey: IEXDEOIDEMDRGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incubated for 1 hr by TR-FRET based HTRF kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532.65, ALogP 5.24, HBA 8, HBD 3, PSA 102.07, QED 0.27
Compound (SMILES): Cc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1-c1nc2cc(C(C)(C)C)ccc2[nH]1
InChIKey: XABLCCBGJBNQGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incubated for 1 hr by TR-FRET based HTRF kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 561.73, ALogP 6.09, HBA 7, HBD 2, PSA 82.08, QED 0.27
Compound (SMILES): Cc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1N1C(=O)c2ccc(C(C)(C)C)cc2C1=O
InChIKey: XIIFRYLCYAYLIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incubated for 1 hr by TR-FRET based HTRF kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 590.73, ALogP 5.35, HBA 8, HBD 1, PSA 90.78, QED 0.31
Compound (SMILES): O=C(NCc1ncc(Cl)cc1C(F)(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: XHHOMZJUDICMLT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 672.12, ALogP 5.26, HBA 6, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ncc(C(F)(F)F)cc4F)cc3C3(CCS(=O)(=O)CC3)C2C2CC2)c1
InChIKey: SVNOMGQUPJFQLS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 662.69, ALogP 4.48, HBA 7, HBD 1, PSA 137.3, QED 0.38
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIKey: GMLLSHNRXYDSNG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 738.13, ALogP 6.02, HBA 7, HBD 1, PSA 122.74, QED 0.29
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JJFUUZACIBZWST-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 688.58, ALogP 5.77, HBA 6, HBD 1, PSA 113.51, QED 0.35
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1
InChIKey: ZTUPUNKLDDKVAZ-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human His-tagged OGA using fluorescein mono-beta-D-(2-deoxy-2-A/- acetyl) glucopyranoside as substrate after 60 mins by fluorescence assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 315.44, ALogP 3.48, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(c3cccc(C)c3)CC2)s1
InChIKey: FGDGBQIAOLLRHU-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human His-tagged OGA using fluorescein mono-beta-D-(2-deoxy-2-A/- acetyl) glucopyranoside as substrate after 60 mins by fluorescence assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 329.47, ALogP 3.79, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(F)(c3ccccc3)CC2)s1
InChIKey: HYYWMUDKKSUEQM-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human His-tagged OGA using fluorescein mono-beta-D-(2-deoxy-2-A/- acetyl) glucopyranoside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.43, ALogP 3.56, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): N#CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: MIXWJGSHUABFQY-INIZCTEOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-SP1-7 from NK1 receptor (unknown origin) by scintillation counting analysis
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 323.35, ALogP 2.12, HBA 4, HBD 2, PSA 91.22, QED 0.63
Compound (SMILES): CS(=O)(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JINCVNAITAJQCM-INIZCTEOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-SP1-7 from NK1 receptor (unknown origin) by scintillation counting analysis
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.43, ALogP 1.6, HBA 5, HBD 2, PSA 101.57, QED 0.76
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NO)OCc1ccccc1
InChIKey: UKGDHYIOCFNBIP-HNNXBMFYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-SP1-7 from NK1 receptor (unknown origin) by scintillation counting analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 314.34, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NNC(=O)c1ccccc1)OCc1ccccc1
InChIKey: JHHSDIZOFCKLTQ-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-SP1-7 from NK1 receptor (unknown origin) by scintillation counting analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 417.47, ALogP 2.99, HBA 4, HBD 3, PSA 96.53, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)c1nnc(-c2ccccc2)o1)OCc1ccccc1
InChIKey: MODAQCKIIMLKED-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-SP1-7 from NK1 receptor (unknown origin) by scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.45, ALogP 4.95, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): CCc1ncccc1Oc1cc(CC(C)C)cnc1NC(=O)NC
InChIKey: BALRZLCXFDPYFL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.42, ALogP 3.78, HBA 4, HBD 2, PSA 76.14, QED 0.85
Compound (SMILES): CCOCCc1cnc(NC(=O)NC)c(Oc2cccnc2CC)c1
InChIKey: AKSDQOQLGVSUMM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 344.42, ALogP 3.16, HBA 5, HBD 2, PSA 85.37, QED 0.72
Compound (SMILES): CCc1ncccc1Oc1cc(CCCOC)cnc1NC(=O)NC
InChIKey: RBKTXKCXSZTHRB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 344.42, ALogP 3.16, HBA 5, HBD 2, PSA 85.37, QED 0.72
Compound (SMILES): CCc1ncccc1Oc1cc(CCCCOC)cnc1NC(=O)NC
InChIKey: LSXSKCCBGGKZIS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.44, ALogP 3.55, HBA 5, HBD 2, PSA 85.37, QED 0.67
Compound (SMILES): CCc1ncccc1Oc1cc(CCO)cnc1NC(=O)NC
InChIKey: SPICMKUIWMSNAR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.36, ALogP 2.12, HBA 5, HBD 3, PSA 96.37, QED 0.76
Compound (SMILES): CCc1ncccc1Oc1cc(CCCCO)cnc1NC(=O)NC
InChIKey: MNHUBGMIJUGXJF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 344.42, ALogP 2.9, HBA 5, HBD 3, PSA 96.37, QED 0.64
Compound (SMILES): CCc1ncccc1Oc1cc(CCCC(C)(C)O)cnc1NC(=O)NC
InChIKey: UKIPUFLXFPRFNY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.47, ALogP 3.68, HBA 5, HBD 3, PSA 96.37, QED 0.66
Compound (SMILES): CCc1ncccc1Oc1cc(CC2CCCCC2)cnc1NC(=O)NC
InChIKey: LDRZWXMZIPLJON-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.48, ALogP 4.71, HBA 4, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): CCc1ncccc1Oc1cc(CC2CCOCC2)cnc1NC(=O)NC
InChIKey: QTWXFBQCCJRZJD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 370.45, ALogP 3.55, HBA 5, HBD 2, PSA 85.37, QED 0.81
Compound (SMILES): CCn1nccc1Oc1cc(CCCCOC)cnc1NC(=O)NC
InChIKey: FWITYVKBJMMBMI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 347.42, ALogP 2.81, HBA 6, HBD 2, PSA 90.3, QED 0.68
Compound (SMILES): CCn1nccc1Oc1cc(CCCC(C)(C)O)cnc1NC(=O)NC
InChIKey: ZHXUVGIMXPJNIU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 361.45, ALogP 2.94, HBA 6, HBD 3, PSA 101.3, QED 0.67
Compound (SMILES): CCn1nccc1Oc1cc(CC2CCOCC2)cnc1NC(=O)NC
InChIKey: NLQRZZOZBUYIOK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.43, ALogP 2.81, HBA 6, HBD 2, PSA 90.3, QED 0.83
Compound (SMILES): CCn1nccc1Oc1cc(C(O)C2CCOCC2)cnc1NC(=O)NC
InChIKey: PWILAOBHMITSNB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 375.43, ALogP 2.3, HBA 7, HBD 3, PSA 110.53, QED 0.71
Compound (SMILES): CCn1nccc1Oc1cc(CN2CCOCC2)cnc1NC(=O)NC
InChIKey: FBHHXGVYPKMYLE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.42, ALogP 1.67, HBA 7, HBD 2, PSA 93.54, QED 0.81
Compound (SMILES): CCn1nccc1Oc1cc(C[C@H]2CCO[C@H](COC)C2)cnc1NC(=O)NC
InChIKey: QXNHYYXUTCYDNJ-ZBFHGGJFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 403.48, ALogP 2.83, HBA 7, HBD 2, PSA 99.53, QED 0.7
Compound (SMILES): CCn1nccc1Oc1cc(C[C@@H]2CCO[C@@H](COC)C2)cnc1NC(=O)NC
InChIKey: QXNHYYXUTCYDNJ-GOEBONIOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 403.48, ALogP 2.83, HBA 7, HBD 2, PSA 99.53, QED 0.7