lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)N=C1N
InChIKey: BASHYZBACCLMHK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 324.82, ALogP 3.8, HBA 4, HBD 1, PSA 63.63, QED 0.93
Compound (SMILES): CC1=NC(c2cccc(-c3cccnc3)c2)(C2CCCCC2)N=C1N
InChIKey: LQZWYEXWILDROH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 332.45, ALogP 4.31, HBA 4, HBD 1, PSA 63.63, QED 0.91
Compound (SMILES): COc1cccc(-c2cccc(C3(C4CCOCC4)N=C(C)C(N)=N3)c2)c1
InChIKey: INFFTYDAVRHZHS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.46, ALogP 3.77, HBA 5, HBD 1, PSA 69.2, QED 0.9
Compound (SMILES): COc1cccc(-c2cccc(C3(C4CCN(C(C)=O)CC4)N=C(C)C(N)=N3)c2)c1
InChIKey: YPIBLSYFISDICP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.51, ALogP 3.61, HBA 5, HBD 1, PSA 80.28, QED 0.85
Compound (SMILES): CC#Cc1cncc(-c2cccc(C3(C4CC4)N=C(C)C(N)=N3)c2)c1
InChIKey: TWHSRVVFCICXII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 328.42, ALogP 3.51, HBA 4, HBD 1, PSA 63.63, QED 0.88
Compound (SMILES): C[C@@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2ccccc2)C1
InChIKey: KKFKLLKJGDFZBA-AWEZNQCLSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in insect Sf9 cells using [3H]-cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 379.46, ALogP 3.06, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)c(F)c2)C1
InChIKey: YNMBLAQBTDEPTA-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in insect Sf9 cells using [3H]-cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.46, ALogP 2.31, HBA 8, HBD 1, PSA 109.06, QED 0.65
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)c(Cl)c2)C1
InChIKey: LQTMIIHZFHLYPP-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in insect Sf9 cells using [3H]-cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 454.92, ALogP 2.82, HBA 8, HBD 1, PSA 109.06, QED 0.63
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)c(C#N)c2)C1
InChIKey: DNRDSQSNTVMZSL-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 438.46, ALogP 2.31, HBA 8, HBD 1, PSA 109.06, QED 0.65
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ncccn2)C1
InChIKey: IJNPZLODDCNVFR-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 397.44, ALogP 1.09, HBA 9, HBD 1, PSA 111.05, QED 0.68
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ncccn2)C1
InChIKey: IJNPZLODDCNVFR-GFCCVEGCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.44, ALogP 1.09, HBA 9, HBD 1, PSA 111.05, QED 0.68
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(c2ncccn2)C1
InChIKey: HJXAXXUTIBEZHT-GFCCVEGCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.44, ALogP 2.19, HBA 7, HBD 1, PSA 92.59, QED 0.76
Compound (SMILES): CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2ccccc2)C1
InChIKey: KKFKLLKJGDFZBA-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 379.46, ALogP 3.06, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2ccccc2)C1
InChIKey: KKFKLLKJGDFZBA-CQSZACIVSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 379.46, ALogP 3.06, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccccc2)C1
InChIKey: FHBANDDJQJAZOQ-CQSZACIVSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 2.3, HBA 7, HBD 1, PSA 85.27, QED 0.71
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)cc2)C1
InChIKey: XYRJHICAYZEKEV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.45, ALogP 2.43, HBA 7, HBD 1, PSA 85.27, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: CJRFPYRTUCUEQI-UVHONZKJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: CJRFPYRTUCUEQI-ICWQIYEDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: KVWMHWJBYNASMC-IZTVGRIKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 630.71, ALogP -0.71, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): CC1(C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: XERCILUAUFHEFR-XOOUMMMVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 658.76, ALogP 0.07, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: QCLHZONUTQHUOD-XZPLZKNLSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 644.73, ALogP -0.32, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: QCLHZONUTQHUOD-VTXLNBTNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 644.73, ALogP -0.32, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: VJIZFHDDLLOXMB-UIPQRRKWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 698.83, ALogP 1, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCNCC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: FLOLLEJUJLEBHA-PGKQERGFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 699.81, ALogP -0.58, HBA 8, HBD 10, PSA 239.66, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCN(C(=N)N)CC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: WWPCRDDECGQCSV-PGKQERGFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 741.85, ALogP -0.98, HBA 8, HBD 11, PSA 280.74, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: AHIBDGUAPIVODQ-UVHONZKJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 687.8, ALogP -0.6, HBA 8, HBD 10, PSA 253.65, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: RJCUBCIUDKCEMM-JGEPAZAQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 720.83, ALogP 0.91, HBA 7, HBD 9, PSA 227.63, QED 0.06
Compound (SMILES): CC(C)OC(=O)N1c2ccccc2Oc2ccccc21
InChIKey: USSSANRHRXBTLY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 4.48, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): O=C(OCc1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: KGVCOYMLGBNCDW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell-based calcium influx assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.34, ALogP 5.27, HBA 3, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): Cc1ccc(COC(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: NVOWNIGGPNJGNW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 5.58, HBA 3, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): Clc1c2ccccc2nc2ccccc12
InChIKey: BPXINCHFOLVVSG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 213.67, ALogP 4.04, HBA 1, HBD 0, PSA 12.89, QED 0.51
Compound (SMILES): OC1(c2ccccc2)c2ccccc2N(Cc2ccccc2)c2ccccc21
InChIKey: PEMLUSSWDFVTHU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell-based calcium influx assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 363.46, ALogP 5.62, HBA 2, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: DHZNMEIBMACSFH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.63, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): O=C(NCCc1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: PTLRJNRRUGVPRK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.88, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCCN(CCC)C(=O)N1c2ccccc2Oc2ccccc21
InChIKey: NRAODVLMMWJCCA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell-based calcium influx assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 5.17, HBA 2, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C1CN=C(c2cccc(Br)c2)c2oc3ccccc3c2N1
InChIKey: NKYMVQPXXTZHSF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in HEK cells assessed as reduction in ATP induced calcium influx
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 355.19, ALogP 3.98, HBA 3, HBD 1, PSA 54.6, QED 0.72
Compound (SMILES): CC(=O)N1c2ccccc2Oc2ccccc21
InChIKey: MXVOQCUXOQFIHU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Time dependent inhibition of recombinant Trypanosoma brucei trypanothione reductase preincubated with protein for 10 to 180 mins followed by NADPH, trypanothione disulphide addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 3.48, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(F)(F)F)cc3)c3c(N)ncnc32)C1
InChIKey: VLDHVXBVOGCJAR-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.41, ALogP 3.44, HBA 6, HBD 1, PSA 89.93, QED 0.66
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc32)C1
InChIKey: YEVHVFSOXUYCOT-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 416.41, ALogP 3.44, HBA 6, HBD 1, PSA 89.93, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: MOLFFFRLZHZCTJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 539.47, ALogP 6.28, HBA 7, HBD 1, PSA 85.17, QED 0.33
Compound (SMILES): CC(C)NC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: JDJNTSQEVVKDDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 524.46, ALogP 5.47, HBA 6, HBD 2, PSA 87.97, QED 0.36
Compound (SMILES): CCCNC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: MBDFEYSTWDVXOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 524.46, ALogP 5.47, HBA 6, HBD 2, PSA 87.97, QED 0.35
Compound (SMILES): CCCCNC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: FZKJYQKVIPMHPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 538.48, ALogP 5.86, HBA 6, HBD 2, PSA 87.97, QED 0.29
Compound (SMILES): CS(=O)(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: GTUBFFSVRFOGEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 517.44, ALogP 4.31, HBA 7, HBD 1, PSA 93.01, QED 0.42
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: JLMDPVAMPFPKSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Displacement Assay (CP55940): Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values were determined. Selectivity of these compounds at CB1 versus CB2 was also determined by obtaining Ki values at either receptor using displacement of [3H]CP55940 in membranes of CHO-K1 cells over-expressing either receptor. Data reported are average values from 3-6 measurements.
Measurement: Ki = 10649 nM (pChEMBL 4.96999979019165)
Descriptors: MW 543.46, ALogP 6.19, HBA 6, HBD 1, PSA 75.94, QED 0.29
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: VTAYCQBRFIDJBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 579.51, ALogP 5.74, HBA 7, HBD 1, PSA 93.01, QED 0.28
Compound (SMILES): NC(=O)C1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: NICTYBVLEDAXEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 543.46, ALogP 5.81, HBA 6, HBD 1, PSA 89.93, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: DUEDSPYMVNBUKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 615.57, ALogP 7.81, HBA 7, HBD 1, PSA 85.17, QED 0.22
Compound (SMILES): NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: XQBGHGICHOVVTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 515.45, ALogP 6.24, HBA 6, HBD 1, PSA 72.86, QED 0.31
Compound (SMILES): CS(=O)(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: CYDCEEAUKMSWFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 593.54, ALogP 5.83, HBA 7, HBD 1, PSA 93.01, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: OZQOPTUHOUIUGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 614.58, ALogP 7.38, HBA 6, HBD 2, PSA 87.97, QED 0.22
Compound (SMILES): CCNC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: JLVAHQKGPMYULG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 586.53, ALogP 6.6, HBA 6, HBD 2, PSA 87.97, QED 0.23
Compound (SMILES): CC(C)NC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RCISLYYUAFRAKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 600.55, ALogP 6.99, HBA 6, HBD 2, PSA 87.97, QED 0.22
Compound (SMILES): CCCNC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: CVMCUOXJDFHVPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 600.55, ALogP 6.99, HBA 6, HBD 2, PSA 87.97, QED 0.21
Compound (SMILES): CCCCNC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: CHIFDHZBNSYDBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 614.58, ALogP 7.38, HBA 6, HBD 2, PSA 87.97, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: NSNQHMACSLZVFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 539.47, ALogP 6.6, HBA 7, HBD 1, PSA 85.17, QED 0.31
Compound (SMILES): CCCCNC(=O)N1CCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RKCFSDNIHLDNEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 3343 nM (pChEMBL 5.480000019073486)
Descriptors: MW 538.48, ALogP 6.18, HBA 6, HBD 2, PSA 87.97, QED 0.27
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccccc12
InChIKey: HSCRHSNGDUAFBE-PZJWPPBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 375.47, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): Cc1ccc2oc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)cc2c1
InChIKey: MLWYWGHZOHABMH-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.47, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): Cc1ccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc2c1
InChIKey: STZQGKJXRVFJDJ-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.47, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(O)ccc2o1
InChIKey: YRSRVRMUNDNIIH-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.44, ALogP 2.97, HBA 5, HBD 2, PSA 78.6, QED 0.73
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(F)ccc2o1
InChIKey: NQINNTGTVUJDLU-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.44, ALogP 3.4, HBA 4, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(F)cc12
InChIKey: YTCKDPPOQBIMBR-PZJWPPBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.46, ALogP 3.71, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2c(F)cccc12
InChIKey: FZKCWERKKAIZGP-VQTJNVASSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.46, ALogP 3.71, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): Cc1ccc2oc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)c(C)c2c1
InChIKey: GLDKDAVDPFANSF-RBBKRZOGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.5, ALogP 3.88, HBA 4, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(Cl)cc12
InChIKey: MQPOCGSNWJOACW-PZJWPPBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.92, ALogP 4.22, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2c(Cl)cccc12
InChIKey: TTYPEICBBIVUBR-VQTJNVASSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 409.92, ALogP 4.22, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): COc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(Cl)cc12
InChIKey: OIRQDWMLNIFQQH-AZUAARDMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.92, ALogP 3.93, HBA 5, HBD 1, PSA 67.6, QED 0.67
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(Cl)cc(Br)c2o1
InChIKey: MFHBGUOACJIVFG-AZUAARDMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 474.79, ALogP 4.68, HBA 4, HBD 1, PSA 58.37, QED 0.6
Compound (SMILES): COc1ccccc1-c1cccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc12
InChIKey: GJGCMSZTXVMITL-RPLLCQBOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.57, ALogP 4.94, HBA 5, HBD 1, PSA 67.6, QED 0.44
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cccc(-c3ccccn3)c2o1
InChIKey: RHEXLHIHPNHWGB-UKILVPOCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 438.53, ALogP 4.33, HBA 5, HBD 1, PSA 71.26, QED 0.5
Compound (SMILES): O=C(N[C@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-NQIIRXRSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 361.45, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): O=C(N[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-RXVVDRJESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 361.45, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): CCCC1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)C2c1ccc(-c2ccccc2)cc1
InChIKey: SELHMJJKAWZPBV-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 415.53, ALogP 5.52, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1
InChIKey: ULFUJLFTRWWLPO-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 415.53, ALogP 5.52, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(-c2ccc3[nH]ccc3c2)c1
InChIKey: UXNDYTBILLMXOH-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.54, ALogP 5.61, HBA 4, HBD 2, PSA 71.19, QED 0.52
Compound (SMILES): O=C1c2ccc(Sc3ccc(Br)cc3)cc2C(=O)c2cc(O)c(O)cc21
InChIKey: SIRXSEBHGHTHGO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 after 30 mins by florescence polarization assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 427.27, ALogP 4.79, HBA 5, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccc3c(c2)C(=O)c2cc(O)c(O)cc2C3=O)cc1
InChIKey: HCYYGYJUUDXTAS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 after 30 mins by florescence polarization assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 362.41, ALogP 4.33, HBA 5, HBD 2, PSA 74.6, QED 0.52
Compound (SMILES): O=C1c2ccc(Sc3ccccc3)cc2C(=O)c2cc(O)c(O)cc21
InChIKey: JPNPTHYSPUJGKU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 after 30 mins by florescence polarization assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 348.38, ALogP 4.02, HBA 5, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): CC(C)c1ccc(Sc2ccc3c(c2)C(=O)c2cc(O)c(O)cc2C3=O)cc1
InChIKey: LMCZCWWAGOARCM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 after 30 mins by florescence polarization assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.46, ALogP 5.15, HBA 5, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): O=C1c2ccc(Br)cc2C(=O)c2cc(O)c(O)cc21
InChIKey: KYLYKQAFRDSXIV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 after 30 mins by florescence polarization assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 319.11, ALogP 2.64, HBA 4, HBD 2, PSA 74.6, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(O)c(O)cc21
InChIKey: KQSBZNJFKWOQQK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 after 30 mins by florescence polarization assay
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1\SCC(=O)N1c1ccccc1
InChIKey: ZVSRDAJEMDFAEZ-SKEWSFOLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin S using ZFR-pNA as substrate preincubated for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.42, ALogP 3.58, HBA 5, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CCC1S/C(=N/N=C(\C)COc2ccccc2)N(c2ccccc2)C1=O
InChIKey: HHWCSSUMRGPJBL-XYKDRVBHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin S using ZFR-pNA as substrate preincubated for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.47, ALogP 4.36, HBA 5, HBD 0, PSA 54.26, QED 0.56
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1\SC(C(C)C)C(=O)N1c1ccccc1
InChIKey: RRXTULKMGZYRRL-ZVGWPXEBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin S using ZFR-pNA as substrate preincubated for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.5, ALogP 4.6, HBA 5, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1\SC(c2ccccc2)C(=S)N1c1ccccc1
InChIKey: REAYFAMTWKXWBD-FNEGYYEFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.59, ALogP 6.12, HBA 5, HBD 0, PSA 37.19, QED 0.27
Compound (SMILES): CCC1S/C(=N/N=C(\C)COc2ccccc2)NC1=S
InChIKey: MKGCUMBPNPGKDW-MHWRWJLKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin L using ZFR-pNA as substrate preincubated for 45 mins
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 307.44, ALogP 3.24, HBA 5, HBD 1, PSA 45.98, QED 0.52
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1/NC(=O)CS1
InChIKey: FOAQVLYLTYHFNO-NTEUORMPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin L using ZFR-pNA as substrate preincubated for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.32, ALogP 1.66, HBA 5, HBD 1, PSA 63.05, QED 0.66
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: IQTCDSQBHHTVBN-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 432.5, ALogP 4.89, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 2197.87 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: XVWPXHVWMMHZOG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3C)nc2c1
InChIKey: XMPIBGQRSIGLJS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. The measured signal can be converted to activity relative to an uninhibited control (100%) and IC50 values can be calculated using the Xlfit extension to EXCEL.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 331.42, ALogP 3.53, HBA 5, HBD 0, PSA 48.01, QED 0.57
Compound (SMILES): Cc1ncc(C)n2nc(CCc3nc(-c4ccccc4)cn3C)nc12
InChIKey: NBKCQLCLNHGTJU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. The measured signal can be converted to activity relative to an uninhibited control (100%) and IC50 values can be calculated using the Xlfit extension to EXCEL.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 332.41, ALogP 2.93, HBA 6, HBD 0, PSA 60.9, QED 0.58
Compound (SMILES): Cc1ncc(C)n2nc(CCc3c[nH]c(-c4cccs4)n3)nc12
InChIKey: MQTYGQLGNQWMJT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 324.41, ALogP 2.98, HBA 6, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): COc1ccc(-n2c(CN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1
InChIKey: ZXOGMFSXRWAZPB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 411.42, ALogP 3.19, HBA 6, HBD 0, PSA 81.5, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccc(O)c1O)c1ccc(O)cc1O
InChIKey: IUKUGGBBLOTFNV-QPJJXVBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1O)c1ccc(O)cc1O
InChIKey: SCYSZHQHDOOZQM-ORCRQEGFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: XRPUJSGGRFQZPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 353.85, ALogP 5.83, HBA 2, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): Cc1nc2ccccc2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: FPVPQIOUSAJQDM-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to recombinant HIV-1 integrase catalytic core domain expressed in Escherichia coli assessed as inhibition of interaction with LEDFG/P75 by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.51, ALogP 5.92, HBA 4, HBD 1, PSA 68.65, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(CNC(=N)N)c2)cc1
InChIKey: IJMFAQGRFMHTGK-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Binding affinity to Staphylococcus aureus FtsZ I228R mutant expressed in Escherichia coli BL21 (DE3) at 25 degC by fluorescence anisotropy assay
Measurement: Kd = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 281.4, ALogP 3.63, HBA 1, HBD 3, PSA 61.9, QED 0.59
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C1c1ccccc1)C2
InChIKey: UYLMAOOKHVVQNI-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by spectrophotometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 614.75, ALogP 6.93, HBA 6, HBD 2, PSA 98.82, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1CC3=C(CC(C)(C)CC3=O)Nc3ccccc31)C2
InChIKey: OUMIPKBUGNYVSL-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by spectrophotometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 538.65, ALogP 5.19, HBA 6, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]1c1ccccc1)[C@H]2c1ccccc1
InChIKey: ZZOKRSQSLSCEAE-LQDDJWCHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by spectrophotometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 690.84, ALogP 8.67, HBA 6, HBD 2, PSA 98.82, QED 0.2
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C1c1ccccc1)C2c1ccccc1
InChIKey: PJVQXDSKKPSYQW-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by spectrophotometric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 740.85, ALogP 9.31, HBA 6, HBD 2, PSA 98.82, QED 0.2