lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-FSGKZVOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): N[C@@]12CC[C@H](C(=O)O)[C@@H]1C2
InChIKey: YFGNHEYEOLSERH-KZLJYQGOSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 141.17, ALogP 0.2, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C3CCCCC3)nn2)cc1
InChIKey: OJVPQOFLERGSTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 306.39, ALogP 1.96, HBA 5, HBD 1, PSA 90.87, QED 0.94
Compound (SMILES): CCCCCc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: AAZAAXDFAJKPGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 370.48, ALogP 3.31, HBA 5, HBD 1, PSA 90.87, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CCBr)nn2)cc1
InChIKey: CJURVRHFOLMLHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 331.19, ALogP 0.85, HBA 5, HBD 1, PSA 90.87, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CCCCl)nn2)cc1
InChIKey: GDEIKYLBOPJGOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 300.77, ALogP 1.09, HBA 5, HBD 1, PSA 90.87, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CCCCCl)nn2)cc1
InChIKey: WKWAXSCEEVXYNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 314.8, ALogP 1.48, HBA 5, HBD 1, PSA 90.87, QED 0.65
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: RAPLEDNXUVIADV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 282.28, ALogP -0.3, HBA 7, HBD 1, PSA 117.17, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: WVZZXHWZHTXPEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 353.4, ALogP 0.94, HBA 7, HBD 2, PSA 129.2, QED 0.84
Compound (SMILES): NCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: QFNFVOBKVKVNFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 253.29, ALogP -0.63, HBA 6, HBD 2, PSA 116.89, QED 0.76
Compound (SMILES): Cc1ccc(-c2cn(-c3c(F)c(F)c(S(N)(=O)=O)c(F)c3F)nn2)cc1
InChIKey: QQUODVLUOFUQJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 386.33, ALogP 2.45, HBA 5, HBD 1, PSA 90.87, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(-c3ccccc3)nn2)c(F)c1F
InChIKey: BQSMCBHXUFYLPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 372.3, ALogP 2.14, HBA 5, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(C3CCCCC3)nn2)c(F)c1F
InChIKey: RAGBVAFIIJNDRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 378.35, ALogP 2.52, HBA 5, HBD 1, PSA 90.87, QED 0.66
Compound (SMILES): CCCCCc1ccc(-c2cn(-c3c(F)c(F)c(S(N)(=O)=O)c(F)c3F)nn2)cc1
InChIKey: GUHUTRHFRIYTOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 442.44, ALogP 3.87, HBA 5, HBD 1, PSA 90.87, QED 0.34
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCBr)nn2)c(F)c1F
InChIKey: JMWBFQICPMCBHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 403.15, ALogP 1.41, HBA 5, HBD 1, PSA 90.87, QED 0.48
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCCCl)nn2)c(F)c1F
InChIKey: IZFJYEAIMMNRBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 372.73, ALogP 1.64, HBA 5, HBD 1, PSA 90.87, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCCCCl)nn2)c(F)c1F
InChIKey: OKGJHKFCKBDZDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 386.76, ALogP 2.03, HBA 5, HBD 1, PSA 90.87, QED 0.36
Compound (SMILES): COC(=O)c1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIKey: SZIXXXYRUPCZBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 354.24, ALogP 0.26, HBA 7, HBD 1, PSA 117.17, QED 0.48
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CO)nn2)c(F)c1F
InChIKey: GXJJZIMHFQIMHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 326.23, ALogP -0.04, HBA 6, HBD 2, PSA 111.1, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIKey: JNDHGMUYOOCXJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 425.36, ALogP 1.5, HBA 7, HBD 2, PSA 129.2, QED 0.56
Compound (SMILES): NCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIKey: MYVKQDUAXMPPSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 325.25, ALogP -0.07, HBA 6, HBD 2, PSA 116.89, QED 0.61
Compound (SMILES): CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](O)[C@@H]12
InChIKey: RJZJEPYCJHLWQR-TUKIKUTGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) incubated for 4 hrs
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 305.76, ALogP 1.69, HBA 5, HBD 1, PSA 68.85, QED 0.9
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3(C)CC3)CC2)c1F
InChIKey: TZEYAXGGRICVIJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 480.52, ALogP 3.05, HBA 9, HBD 0, PSA 120.81, QED 0.61
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2oc1=O
InChIKey: KHQJNNISNSNMII-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of beta-secretase (unknown origin) using 150 nM Rhodamine-EVNLDAEFK-quencher substrate proteolysis by fluorescence resonance energy transfer assay
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.56, ALogP 5.23, HBA 5, HBD 2, PSA 84.23, QED 0.28
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2oc1=O
InChIKey: APOYKHBRRMBQBD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of beta-secretase (unknown origin) using 150 nM Rhodamine-EVNLDAEFK-quencher substrate proteolysis by fluorescence resonance energy transfer assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 469.59, ALogP 5.62, HBA 5, HBD 2, PSA 84.23, QED 0.25
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: JURGVCBNDJKKBG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of beta-secretase (unknown origin) using 150 nM Rhodamine-EVNLDAEFK-quencher substrate proteolysis by fluorescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.61, ALogP 5.93, HBA 5, HBD 2, PSA 84.23, QED 0.23
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2cc(OC(F)(F)F)ccc2oc1=O
InChIKey: QTJIWFKUPQRREG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of beta-secretase (unknown origin) using 150 nM Rhodamine-EVNLDAEFK-quencher substrate proteolysis by fluorescence resonance energy transfer assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 553.58, ALogP 6.52, HBA 6, HBD 2, PSA 93.46, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: JUVUVFRLXMQWRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.06, ALogP 5.62, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: IAKYDYYOYGXWAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.09, ALogP 6.01, HBA 4, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: KKMHGEIPUCNGMV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay.
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 357.38, ALogP 3.47, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: GYIFHGGYNPKLFC-LBPRGKRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay.
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 371.4, ALogP 3.86, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: ICRSQYVYVJRSAL-IKWJTQSMSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 432.65, ALogP 3.71, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: YPFQADFBYRSGKK-HGVDYVRTSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 633.87, ALogP 5.4, HBA 5, HBD 1, PSA 83.91, QED 0.12
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: VCZGDSFNEDWIAL-APPDCXGPSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 683.93, ALogP 6.56, HBA 5, HBD 1, PSA 83.91, QED 0.08
Compound (SMILES): C[N+](C)(CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: JMUFSSHYXINKCS-JKXKHPSBSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 619.8, ALogP 3.76, HBA 6, HBD 1, PSA 96.44, QED 0.11
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-].[Br-]
InChIKey: WXPPKUFPMLKLIE-SGMQLFCJSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 697.92, ALogP 5.55, HBA 6, HBD 1, PSA 96.44, QED 0.07
Compound (SMILES): C[N+](C)(C)CC#CCOC1=NOCC1.[Br-]
InChIKey: OMZJEBASGVBPDJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 197.26, ALogP 0.45, HBA 3, HBD 0, PSA 30.82, QED 0.48
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: YFMZADLVFZBXCN-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 325.5, ALogP 2.08, HBA 3, HBD 0, PSA 30.82, QED 0.37
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)C2CCCC(N3CCC(O)C3)C21
InChIKey: UDULYXFKIFOLFG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 502.49, ALogP 4.24, HBA 4, HBD 1, PSA 47.02, QED 0.66
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCC(O)C3)C21
InChIKey: RDLSULOPTIRHKK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 412.36, ALogP 2.32, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C1CCCC2N1CCC(O)C1
InChIKey: CMXMFMTUSBCGOU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.39, ALogP 2.67, HBA 4, HBD 1, PSA 47.02, QED 0.81
Compound (SMILES): CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: QZYMRJVVDVLWFH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 452.47, ALogP 4.87, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccn2)C2CCCC(N3CCCC3)C21
InChIKey: QBDNZJPBHCOONA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-deltorphine from human delta opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 487.48, ALogP 4.66, HBA 4, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: BEWAPTMRQKYOSC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells after 45 mins by [35S]GTP-gamma-S binding assay in presence of 10 uM of GDP
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.4, ALogP 2.8, HBA 5, HBD 1, PSA 73.32, QED 0.74
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-NOLJZWGESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): C=CCNC(=O)CCCCCCCOc1cc(O)cc(C(C)(C)CCCCCC)c1
InChIKey: IDSPJWVYIKNBSP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by fluorescence assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 417.63, ALogP 6.66, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OCGIYHGXHMLCPX-UKRRQHHQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using bufuralol substrate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 500.98, ALogP 4.04, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: LDZNFFGWKHAEMM-GDBMZVCRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac substrate
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 515.01, ALogP 4.38, HBA 7, HBD 1, PSA 84.42, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ncc(F)cn1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIKey: JLXFCNWPMMNUMM-RHSMWYFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.94, ALogP 4.12, HBA 6, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(Cl)cc4)cn23)cc1
InChIKey: TYMFFISSODJRDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PIK3C2alpha by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.87, ALogP 3.69, HBA 5, HBD 1, PSA 79.6, QED 0.55
Compound (SMILES): N=C(Nc1cccc(COC[C@@H]2C[C@H](OCc3cccc(NC(=N)c4cccs4)c3)CN2)c1)c1cccs1
InChIKey: GPVRORSBZUBDJB-DQEYMECFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition Assay: The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods. (Hevel, J. M.; Marietta, M. A. Nitric-oxide synthase assays. Method Enzymol. 1994, 233, 250-258).
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 545.73, ALogP 6.15, HBA 7, HBD 5, PSA 102.25, QED 0.11
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2Br)c2c1C(=O)CC(C)(C)C2
InChIKey: IXQVTUGHVSDDBK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 412.12, ALogP 4.86, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2Br)c2c1C(=O)CC(C)(C)C2
InChIKey: FBBHGPDDCYKEJF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 367.67, ALogP 4.75, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)c(Br)c1
InChIKey: NQJOKWLIXAPJRW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 347.26, ALogP 4.41, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCN(C)C(=O)C5C4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: QFIIXHNSRPKHPY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 630.15, ALogP 4.01, HBA 8, HBD 1, PSA 112.78, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2Br)c2c1C(O)CC(C)(C)C2
InChIKey: POYRFSUTMLLSAC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.14, ALogP 4.71, HBA 3, HBD 1, PSA 38.05, QED 0.73
Compound (SMILES): CN1CCc2cc(N)c(O)cc2C(c2ccccc2)C1
InChIKey: QZMSOIXRJNNDHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 2.59, HBA 3, HBD 2, PSA 49.49, QED 0.62
Compound (SMILES): CN1CCc2cc(O)c(N)cc2C(c2ccccc2)C1
InChIKey: CRJSRJODHRMHOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 2.59, HBA 3, HBD 2, PSA 49.49, QED 0.62
Compound (SMILES): CN1CCc2cc(NCc3ccccc3)c(O)cc2C(c2ccccc2)C1
InChIKey: CIGXEMMADCNHCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 358.49, ALogP 4.62, HBA 3, HBD 2, PSA 35.5, QED 0.67
Compound (SMILES): Cc1cccc(-c2cc3c(cc2O)C(c2ccccc2)CN(C)CC3)c1
InChIKey: IRKUMRQQBHRFLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 343.47, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: STODTOIHYHWPGO-FBGQUBCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: KAAPXWSYROPAEL-MXVIHJGJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 514.65, ALogP 3.2, HBA 9, HBD 2, PSA 122.47, QED 0.44
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: NDWOEUVAOGUXGP-MEMLXQNLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase activity by an active compound as described herein is determined at the Km for ATP using a microfluidic capillary electrophoresis (MCE) assay in which phosphorylated and unphosphorylated substrate peptides were separated and analyzed using a LabChip EZ Reader.Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μl, of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 mM incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 513.66, ALogP 3.81, HBA 8, HBD 2, PSA 109.58, QED 0.44
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(F)c3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: DCFNMFYAKVXCLN-MEMLXQNLSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 544.7, ALogP 3.86, HBA 8, HBD 2, PSA 103.59, QED 0.42
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCCCN(C)c1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WIVPSHFRGVZOQV-SOAUALDESA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 490.7, ALogP 4.56, HBA 7, HBD 1, PSA 60.66, QED 0.5
Compound (SMILES): CCN(CC)CCCNc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc2ccsc12
InChIKey: KVQXSRPPMDSZLB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.08, ALogP 6.8, HBA 6, HBD 3, PSA 82.18, QED 0.21
Compound (SMILES): CCCCCc1ccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: XOVVMEVNXYGYEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.45, ALogP 4.37, HBA 6, HBD 3, PSA 134.71, QED 0.27
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.Cl
InChIKey: YXTDUJJMGWZGOC-FBGQUBCLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 360.5, ALogP 4.97, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-FSGKZVOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 6.09 nM (pChEMBL 8.210000038146973)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](O)[C@@H]12
InChIKey: RJZJEPYCJHLWQR-TUKIKUTGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin) incubated for 4 hrs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 305.76, ALogP 1.69, HBA 5, HBD 1, PSA 68.85, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: JUVUVFRLXMQWRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B (unknown origin)
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 492.06, ALogP 5.62, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: IAKYDYYOYGXWAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.09, ALogP 6.01, HBA 4, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: ICRSQYVYVJRSAL-IKWJTQSMSA-L
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 432.65, ALogP 3.71, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: YPFQADFBYRSGKK-HGVDYVRTSA-L
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 633.87, ALogP 5.4, HBA 5, HBD 1, PSA 83.91, QED 0.12
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: VCZGDSFNEDWIAL-APPDCXGPSA-L
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 683.93, ALogP 6.56, HBA 5, HBD 1, PSA 83.91, QED 0.08
Compound (SMILES): C[N+](C)(CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: JMUFSSHYXINKCS-JKXKHPSBSA-L
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 619.8, ALogP 3.76, HBA 6, HBD 1, PSA 96.44, QED 0.11
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-].[Br-]
InChIKey: WXPPKUFPMLKLIE-SGMQLFCJSA-L
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 697.92, ALogP 5.55, HBA 6, HBD 1, PSA 96.44, QED 0.07
Compound (SMILES): C[N+](C)(C)CC#CCOC1=NOCC1.[Br-]
InChIKey: OMZJEBASGVBPDJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 197.26, ALogP 0.45, HBA 3, HBD 0, PSA 30.82, QED 0.48
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: YFMZADLVFZBXCN-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.5, ALogP 2.08, HBA 3, HBD 0, PSA 30.82, QED 0.37
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCC(O)C3)C21
InChIKey: RDLSULOPTIRHKK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.36, ALogP 2.32, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-NOLJZWGESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): C=CCNC(=O)CCCCCCCOc1cc(O)cc(C(C)(C)CCCCCC)c1
InChIKey: IDSPJWVYIKNBSP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human recombinant TRPV1 expressed in HEK293 cells assessed as reduction in capsaicin-induced intracellular calcium response pre-incubated 5 mins before capsaicin addition by fluorescence assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 417.63, ALogP 6.66, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OCGIYHGXHMLCPX-UKRRQHHQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac substrate
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 500.98, ALogP 4.04, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: LDZNFFGWKHAEMM-GDBMZVCRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using omeprazole substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.01, ALogP 4.38, HBA 7, HBD 1, PSA 84.42, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ncc(F)cn1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIKey: JLXFCNWPMMNUMM-RHSMWYFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using omeprazole substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.94, ALogP 4.12, HBA 6, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(Cl)cc4)cn23)cc1
InChIKey: TYMFFISSODJRDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of human PIK3C2beta by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.87, ALogP 3.69, HBA 5, HBD 1, PSA 79.6, QED 0.55
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2Br)c2c1C(=O)CC(C)(C)C2
InChIKey: IXQVTUGHVSDDBK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.12, ALogP 4.86, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2Br)c2c1C(=O)CC(C)(C)C2
InChIKey: FBBHGPDDCYKEJF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 367.67, ALogP 4.75, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)c(Br)c1
InChIKey: NQJOKWLIXAPJRW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.26, ALogP 4.41, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCN(C)C(=O)C5C4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: QFIIXHNSRPKHPY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 630.15, ALogP 4.01, HBA 8, HBD 1, PSA 112.78, QED 0.29
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: STODTOIHYHWPGO-FBGQUBCLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: KAAPXWSYROPAEL-MXVIHJGJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 514.65, ALogP 3.2, HBA 9, HBD 2, PSA 122.47, QED 0.44
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: NDWOEUVAOGUXGP-MEMLXQNLSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 513.66, ALogP 3.81, HBA 8, HBD 2, PSA 109.58, QED 0.44
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCN(CC)CCCNc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc2ccsc12
InChIKey: KVQXSRPPMDSZLB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 509.08, ALogP 6.8, HBA 6, HBD 3, PSA 82.18, QED 0.21
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.Cl
InChIKey: YXTDUJJMGWZGOC-FBGQUBCLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 360.5, ALogP 4.97, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-FSGKZVOOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](O)[C@@H]12
InChIKey: RJZJEPYCJHLWQR-TUKIKUTGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at Androgen receptor (unknown origin) transfected in mouse C2C12 cells measured by luciferase reporter assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 305.76, ALogP 1.69, HBA 5, HBD 1, PSA 68.85, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: JUVUVFRLXMQWRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D (unknown origin)
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 492.06, ALogP 5.62, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: IAKYDYYOYGXWAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 506.09, ALogP 6.01, HBA 4, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-NOLJZWGESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): C=CCNC(=O)CCCCCCCOc1cc(O)cc(C(C)(C)CCCCCC)c1
InChIKey: IDSPJWVYIKNBSP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as increase in intracellular calcium level by fluorescence assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 417.63, ALogP 6.66, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OCGIYHGXHMLCPX-UKRRQHHQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using omeprazole substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.98, ALogP 4.04, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(Cl)cc4)cn23)cc1
InChIKey: TYMFFISSODJRDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34 by ADP-Glo kinase assay
Measurement: IC50 = 9199 nM (pChEMBL 5.039999961853027)
Descriptors: MW 419.87, ALogP 3.69, HBA 5, HBD 1, PSA 79.6, QED 0.55
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCN(C)C(=O)C5C4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: QFIIXHNSRPKHPY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 630.15, ALogP 4.01, HBA 8, HBD 1, PSA 112.78, QED 0.29
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: STODTOIHYHWPGO-FBGQUBCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67