lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2c(ccc(=O)n2CC(=O)Nc2scc(Br)c2-c2ncn[nH]2)c1
InChIKey: KBJSPAOJLUYMQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 455.3, ALogP 3.12, HBA 7, HBD 2, PSA 116.46, QED 0.49
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12
InChIKey: LLSXHTXXTKDPRH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.51, ALogP 3.9, HBA 7, HBD 1, PSA 57.93, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1
InChIKey: XFXOOLLVYYZWQL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 491.62, ALogP 3.29, HBA 8, HBD 1, PSA 86.08, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: PYEVUJXYLLDVLP-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 565.7, ALogP 3.05, HBA 10, HBD 2, PSA 115.54, QED 0.32
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIKey: UDDMXLGFVDCGOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1cccc(S(N)(=O)=O)c1
InChIKey: NJYTXODBJNKKHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ASDLWBSDLJPGLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 610.78, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.25
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: AXVQXDKRGPCGGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 624.81, ALogP 6.12, HBA 6, HBD 1, PSA 96.18, QED 0.23
Compound (SMILES): CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: JGEBLDKNWBUGRZ-HXUWFJFHSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.56, ALogP 2.15, HBA 8, HBD 1, PSA 115.65, QED 0.44
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: WYEFRBILENQYOH-CZHHEZJISA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 receptor expressed in HEK293 cells assessed as stimulation of intracellular calcium level using Fluo4-AM dye based fluorimetric assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.6, ALogP 7.79, HBA 2, HBD 2, PSA 40.46, QED 0.29
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XDTMZEAHVJVNJG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 activity by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 1, PSA 72.36, QED 0.65
Compound (SMILES): Cn1nc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)ccc1=O
InChIKey: BDAYYWQLRAMGNO-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.47, ALogP 2.15, HBA 5, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: FUCKCIVGBCBZNP-MRXNPFEDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 480.95, ALogP 0.87, HBA 9, HBD 3, PSA 135.68, QED 0.48
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-ATOGVRKGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards Somatostatin receptor type 1 (hsst1)
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1637.91
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: ITVNLYSUGGIKNZ-NRFANRHFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ29548 from human prostanoid TP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.5, ALogP 4.15, HBA 5, HBD 2, PSA 88.1, QED 0.57
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C
InChIKey: BXGGCTPCRSAPDB-NRFANRHFSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Displacement of [3H]PGF2alpha from mouse prostanoid FP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(CC(=O)O)cc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)c1
InChIKey: LYNRZWODOXOKCD-QFIPXVFZSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Displacement of [3H]PGF2alpha from mouse prostanoid FP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
InChIKey: UQHKLJCYYLWRGF-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Displacement of [3H]PGF2alpha from mouse prostanoid FP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.37, ALogP 5.15, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3F)c(Cl)c2)Oc2ccccc21
InChIKey: NYJIUFYVDCEUIV-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Displacement of [3H]PGF2alpha from mouse prostanoid FP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.91, ALogP 4.63, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: JIQMILPCZGXYEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 433.29, ALogP 2.61, HBA 6, HBD 2, PSA 103.87, QED 0.66
Compound (SMILES): O=C(Cn1c(=O)ccc2cc(F)c(F)cc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: TXUPRVNNKMSBLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 466.27, ALogP 3.53, HBA 6, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): O=C(Cn1c(=O)ccc2cc(C(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: CRWXJGJNJZPMRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 498.28, ALogP 4.27, HBA 6, HBD 2, PSA 92.67, QED 0.44
Compound (SMILES): N#Cc1ccc2c(ccc(=O)n2CC(=O)Nc2scc(Br)c2-c2ncn[nH]2)c1
InChIKey: KBJSPAOJLUYMQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 455.3, ALogP 3.12, HBA 7, HBD 2, PSA 116.46, QED 0.49
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12
InChIKey: LLSXHTXXTKDPRH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.51, ALogP 3.9, HBA 7, HBD 1, PSA 57.93, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1
InChIKey: XFXOOLLVYYZWQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.62, ALogP 3.29, HBA 8, HBD 1, PSA 86.08, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: PYEVUJXYLLDVLP-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 565.7, ALogP 3.05, HBA 10, HBD 2, PSA 115.54, QED 0.32
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIKey: UDDMXLGFVDCGOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1cccc(S(N)(=O)=O)c1
InChIKey: NJYTXODBJNKKHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ASDLWBSDLJPGLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 610.78, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.25
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: AXVQXDKRGPCGGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 624.81, ALogP 6.12, HBA 6, HBD 1, PSA 96.18, QED 0.23
Compound (SMILES): CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: JGEBLDKNWBUGRZ-HXUWFJFHSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.56, ALogP 2.15, HBA 8, HBD 1, PSA 115.65, QED 0.44
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: WYEFRBILENQYOH-CZHHEZJISA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 receptor expressed in HEK293 cells assessed as inhibition of 100 uM allyl isothiocyanate-induced stimulation of intracellular calcium level using Fluo4-AM dye based fluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.6, ALogP 7.79, HBA 2, HBD 2, PSA 40.46, QED 0.29
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XDTMZEAHVJVNJG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR activity by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 1, PSA 72.36, QED 0.65
Compound (SMILES): COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: FUCKCIVGBCBZNP-MRXNPFEDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA in presence of human blood
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 480.95, ALogP 0.87, HBA 9, HBD 3, PSA 135.68, QED 0.48
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-ATOGVRKGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards Somatostatin receptor type 2 (hsst2)
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1637.91
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C
InChIKey: BXGGCTPCRSAPDB-NRFANRHFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ29548 from human prostanoid TP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(CC(=O)O)cc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)c1
InChIKey: LYNRZWODOXOKCD-QFIPXVFZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ29548 from human prostanoid TP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
InChIKey: UQHKLJCYYLWRGF-KRWDZBQOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ29548 from human prostanoid TP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.37, ALogP 5.15, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3F)c(Cl)c2)Oc2ccccc21
InChIKey: NYJIUFYVDCEUIV-KRWDZBQOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ29548 from human prostanoid TP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.91, ALogP 4.63, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12
InChIKey: LLSXHTXXTKDPRH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 414.51, ALogP 3.9, HBA 7, HBD 1, PSA 57.93, QED 0.53
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: PYEVUJXYLLDVLP-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 565.7, ALogP 3.05, HBA 10, HBD 2, PSA 115.54, QED 0.32
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIKey: UDDMXLGFVDCGOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1cccc(S(N)(=O)=O)c1
InChIKey: NJYTXODBJNKKHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ASDLWBSDLJPGLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 610.78, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.25
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: AXVQXDKRGPCGGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 624.81, ALogP 6.12, HBA 6, HBD 1, PSA 96.18, QED 0.23
Compound (SMILES): CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: JGEBLDKNWBUGRZ-HXUWFJFHSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.56, ALogP 2.15, HBA 8, HBD 1, PSA 115.65, QED 0.44
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: WYEFRBILENQYOH-CZHHEZJISA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 receptor expressed in HEK293 cells assessed as inhibition of 0.25 uM icilin-induced stimulation of intracellular calcium level using Fluo4-AM dye based fluorimetric assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 384.6, ALogP 7.79, HBA 2, HBD 2, PSA 40.46, QED 0.29
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XDTMZEAHVJVNJG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R activity by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 1, PSA 72.36, QED 0.65
Compound (SMILES): COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: FUCKCIVGBCBZNP-MRXNPFEDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced YOPRO-1 uptake
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.95, ALogP 0.87, HBA 9, HBD 3, PSA 135.68, QED 0.48
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-ATOGVRKGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards Somatostatin receptor type 3 (hsst3)
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 1637.91
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
InChIKey: UQHKLJCYYLWRGF-KRWDZBQOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP receptor in human platelet rich plasma assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 501.37, ALogP 5.15, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: PYEVUJXYLLDVLP-FQEVSTJZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 565.7, ALogP 3.05, HBA 10, HBD 2, PSA 115.54, QED 0.32
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIKey: UDDMXLGFVDCGOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1cccc(S(N)(=O)=O)c1
InChIKey: NJYTXODBJNKKHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ASDLWBSDLJPGLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 610.78, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.25
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: AXVQXDKRGPCGGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 624.81, ALogP 6.12, HBA 6, HBD 1, PSA 96.18, QED 0.23
Compound (SMILES): CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: JGEBLDKNWBUGRZ-HXUWFJFHSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.56, ALogP 2.15, HBA 8, HBD 1, PSA 115.65, QED 0.44
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: WYEFRBILENQYOH-CZHHEZJISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cells membrane incubated for 90 mins
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 384.6, ALogP 7.79, HBA 2, HBD 2, PSA 40.46, QED 0.29
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XDTMZEAHVJVNJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL activity by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 1, PSA 72.36, QED 0.65
Compound (SMILES): COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: FUCKCIVGBCBZNP-MRXNPFEDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 480.95, ALogP 0.87, HBA 9, HBD 3, PSA 135.68, QED 0.48
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-ATOGVRKGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards Somatostatin receptor type 4 (hsst4)
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 1637.91
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: PYEVUJXYLLDVLP-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human GST-tagged ALK expressed in SF21 insect cells using PLCgamma/GST as substrate after 15 mins by time-resolved fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 565.7, ALogP 3.05, HBA 10, HBD 2, PSA 115.54, QED 0.32
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIKey: UDDMXLGFVDCGOV-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans carbonic anhydrase preincubated for 15 mins at pH 8.3 by stopped flow CO2 hydration method
Measurement: Ki = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1cccc(S(N)(=O)=O)c1
InChIKey: NJYTXODBJNKKHC-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans carbonic anhydrase preincubated for 15 mins at pH 8.3 by stopped flow CO2 hydration method
Measurement: Ki = 4095 nM (pChEMBL 5.389999866485596)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ASDLWBSDLJPGLD-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans carbonic anhydrase preincubated for 15 mins at pH 8.3 by stopped flow CO2 hydration method
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 610.78, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.25
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: AXVQXDKRGPCGGE-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans carbonic anhydrase preincubated for 15 mins at pH 8.3 by stopped flow CO2 hydration method
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 624.81, ALogP 6.12, HBA 6, HBD 1, PSA 96.18, QED 0.23
Compound (SMILES): CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: JGEBLDKNWBUGRZ-HXUWFJFHSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.56, ALogP 2.15, HBA 8, HBD 1, PSA 115.65, QED 0.44
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: WYEFRBILENQYOH-CZHHEZJISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cells membrane incubated for 90 mins
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 384.6, ALogP 7.79, HBA 2, HBD 2, PSA 40.46, QED 0.29
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XDTMZEAHVJVNJG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 activity by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 1, PSA 72.36, QED 0.65
Compound (SMILES): COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: FUCKCIVGBCBZNP-MRXNPFEDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 480.95, ALogP 0.87, HBA 9, HBD 3, PSA 135.68, QED 0.48
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-ATOGVRKGSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards Somatostatin receptor type 5 (hsst5)
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 1637.91
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: PYEVUJXYLLDVLP-FQEVSTJZSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 565.7, ALogP 3.05, HBA 10, HBD 2, PSA 115.54, QED 0.32
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIKey: UDDMXLGFVDCGOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1cccc(S(N)(=O)=O)c1
InChIKey: NJYTXODBJNKKHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ASDLWBSDLJPGLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 610.78, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.25
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: AXVQXDKRGPCGGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 624.81, ALogP 6.12, HBA 6, HBD 1, PSA 96.18, QED 0.23
Compound (SMILES): CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: JGEBLDKNWBUGRZ-HXUWFJFHSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.56, ALogP 2.15, HBA 8, HBD 1, PSA 115.65, QED 0.44
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XDTMZEAHVJVNJG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC activity by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 1, PSA 72.36, QED 0.65
Compound (SMILES): COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: FUCKCIVGBCBZNP-MRXNPFEDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 480.95, ALogP 0.87, HBA 9, HBD 3, PSA 135.68, QED 0.48
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-ATOGVRKGSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Effective concentration on human somatostatin receptor 5
Measurement: EC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 1637.91
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIKey: UDDMXLGFVDCGOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1cccc(S(N)(=O)=O)c1
InChIKey: NJYTXODBJNKKHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ASDLWBSDLJPGLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 610.78, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.25
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: AXVQXDKRGPCGGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 624.81, ALogP 6.12, HBA 6, HBD 1, PSA 96.18, QED 0.23
Compound (SMILES): CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: JGEBLDKNWBUGRZ-HXUWFJFHSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.56, ALogP 2.15, HBA 8, HBD 1, PSA 115.65, QED 0.44
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XDTMZEAHVJVNJG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR activity by TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 1, PSA 72.36, QED 0.65
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-ATOGVRKGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-1) subtype
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1637.91
Compound (SMILES): CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: JGEBLDKNWBUGRZ-HXUWFJFHSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.56, ALogP 2.15, HBA 8, HBD 1, PSA 115.65, QED 0.44
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XDTMZEAHVJVNJG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET activity by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 1, PSA 72.36, QED 0.65