lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition binding assay)) EUB0001547a PIM1
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Selectivity interaction (Enzymatic assay ) EUB0001547a PIM1
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition binding assay)) EUB0001547a PIM2
Measurement: Kd = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Selectivity interaction (Enzymatic assay ) EUB0001547a PIM2
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0001547a CDK7
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Homeodomain-interacting protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H422
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0001547a HIPK3
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition binding assay)) EUB0001547a MAPK15
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3C4)C2)c1
InChIKey: QTFANGXLYPOILI-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human TE-671 cells
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3CC4)C2)c1
InChIKey: RHQJWLPJMQCJOF-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human TE-671 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 243.35, ALogP 2.15, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(C2)C2CCN3CC2)c1
InChIKey: LIWBYJGLHCGRCM-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human TE-671 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3C4)C2)c1
InChIKey: QTFANGXLYPOILI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells assessed as calcium flux by fluorescence analysis
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3CC4)C2)c1
InChIKey: RHQJWLPJMQCJOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells assessed as calcium flux by fluorescence analysis
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 243.35, ALogP 2.15, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(C2)C2CCN3CC2)c1
InChIKey: LIWBYJGLHCGRCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells assessed as calcium flux by fluorescence analysis
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3C4)C2)c1
InChIKey: QTFANGXLYPOILI-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human TE-671 cells
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3CC4)C2)c1
InChIKey: RHQJWLPJMQCJOF-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human TE-671 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 243.35, ALogP 2.15, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(C2)C2CCN3CC2)c1
InChIKey: LIWBYJGLHCGRCM-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human TE-671 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3C4)C2)c1
InChIKey: QTFANGXLYPOILI-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human TE-671 cells
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3CC4)C2)c1
InChIKey: RHQJWLPJMQCJOF-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human TE-671 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 243.35, ALogP 2.15, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(C2)C2CCN3CC2)c1
InChIKey: LIWBYJGLHCGRCM-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human TE-671 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(N)ccc1N2
InChIKey: KOQSEURLFTUQRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 323.79, ALogP 4.18, HBA 4, HBD 3, PSA 79.09, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cn(C)c(C(C)(O)C(F)(F)F)n1
InChIKey: KEQKJYAUPNCMBM-VCQTYVLVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 518.46, ALogP 3.25, HBA 6, HBD 1, PSA 78.67, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1nc(C(C)(O)C(F)(F)F)n(C)n1
InChIKey: WCHWVXBWPCIHNH-HQNRFAHOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 519.44, ALogP 2.64, HBA 7, HBD 1, PSA 91.56, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)s1
InChIKey: KMOODFIUONBYCX-VCQTYVLVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.49, ALogP 4.58, HBA 5, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)s1
InChIKey: KMOODFIUONBYCX-PIGZYNQJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO cells using [3H]-Cortisone as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.49, ALogP 4.58, HBA 5, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)s1
InChIKey: KMOODFIUONBYCX-DIFFPNOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.49, ALogP 4.58, HBA 5, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ccc(C(N)=O)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)s1
InChIKey: CGZVGIXYFOOWKJ-ADLMAVQZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 545.53, ALogP 3.54, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(C(N)=O)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)s1
InChIKey: CGZVGIXYFOOWKJ-ZMZPIMSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 545.53, ALogP 3.54, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)cc1
InChIKey: XTHPPYUOTCUZNL-CWTRNNRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 543.46, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](O)(C(N)=O)C(F)(F)F)cc1
InChIKey: XTHPPYUOTCUZNL-BLVKFPJESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 543.46, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): Cn1ccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)n1
InChIKey: VXQKJSJDMHOFMA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 530.03 nM (pChEMBL 6.28000020980835)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: DGJCJCIPRDSFMQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 530.03 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.5, ALogP 5.41, HBA 6, HBD 1, PSA 92.08, QED 0.42
Compound (SMILES): O=S(=O)(Nc1cccnn1)c1ccc(Oc2ccc(Cl)cc2-c2ccnnc2)c(Cl)c1
InChIKey: KXCSWZYVAOQRQO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 540.01 nM (pChEMBL 6.269999980926514)
Descriptors: MW 474.33, ALogP 4.83, HBA 7, HBD 1, PSA 106.96, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1cc(F)ccc1-c1ccn[nH]1
InChIKey: SKJPGSVOBMKSMW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 540.01 nM (pChEMBL 6.269999980926514)
Descriptors: MW 475.91, ALogP 4.79, HBA 7, HBD 2, PSA 120.76, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccnn1CC(F)(F)F
InChIKey: RRKJKWSPCTUZMD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 540.01 nM (pChEMBL 6.269999980926514)
Descriptors: MW 523.49, ALogP 5.17, HBA 8, HBD 1, PSA 109.9, QED 0.33
Compound (SMILES): Nc1ccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)nc1
InChIKey: CMAJFZOMLUHYIJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 540.01 nM (pChEMBL 6.269999980926514)
Descriptors: MW 495.92, ALogP 4.71, HBA 8, HBD 2, PSA 120.09, QED 0.4
Compound (SMILES): O=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(OC(F)(F)F)cc2-c2cn[nH]c2)c(F)c1
InChIKey: HRUQUMBOTQRXFX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 540.01 nM (pChEMBL 6.269999980926514)
Descriptors: MW 500.46, ALogP 5.16, HBA 7, HBD 2, PSA 106.2, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)nn1-c1ccc(F)cc1F
InChIKey: QCTWZKBUFOAFCQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 340.02 nM (pChEMBL 6.46999979019165)
Descriptors: MW 528.44, ALogP 4.49, HBA 9, HBD 1, PSA 122.79, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCOCC2)ncn1
InChIKey: AISRUCCQZNEVRH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 340.02 nM (pChEMBL 6.46999979019165)
Descriptors: MW 556.03, ALogP 3.95, HBA 11, HBD 1, PSA 143.22, QED 0.36
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1F
InChIKey: QZWBIGCCTOIIPA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 340.02 nM (pChEMBL 6.46999979019165)
Descriptors: MW 523.49, ALogP 5.17, HBA 8, HBD 1, PSA 109.9, QED 0.35
Compound (SMILES): CCn1nc(C(F)(F)F)c(Cl)c1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: LNXNKBCHXIRVHA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 340.02 nM (pChEMBL 6.46999979019165)
Descriptors: MW 553.98, ALogP 6.16, HBA 8, HBD 1, PSA 109.9, QED 0.29
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2ccccc2)c(F)c1
InChIKey: QEEWZPPBEKHAQP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 340.02 nM (pChEMBL 6.46999979019165)
Descriptors: MW 485.44, ALogP 4.47, HBA 8, HBD 1, PSA 99, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(CN2CC(F)(F)C2)n1
InChIKey: YIIGMOHMUPXOSO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 350.03 nM (pChEMBL 6.460000038146973)
Descriptors: MW 575.02, ALogP 5.17, HBA 9, HBD 1, PSA 121.1, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)CC1
InChIKey: WQVUVDFXHZOZJA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 350.03 nM (pChEMBL 6.460000038146973)
Descriptors: MW 576.1, ALogP 5.77, HBA 9, HBD 1, PSA 134.51, QED 0.39
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: RDPUYEVMJJXGRV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 350.03 nM (pChEMBL 6.460000038146973)
Descriptors: MW 459.89, ALogP 4.26, HBA 7, HBD 1, PSA 99, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2cc(Cl)cn2)c(Cl)c1
InChIKey: RTKBCQCCCSZANA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 350.03 nM (pChEMBL 6.460000038146973)
Descriptors: MW 492.37, ALogP 5.1, HBA 8, HBD 1, PSA 109.9, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccc(F)c(F)c1
InChIKey: HYBWSTJEGRIAFA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 470.48, ALogP 4.95, HBA 7, HBD 1, PSA 104.97, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1Oc1ccc(F)cc1
InChIKey: JIOCUCAXXQVZEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 468.49, ALogP 4.93, HBA 8, HBD 1, PSA 114.2, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1CN1CCC(F)(F)CC1
InChIKey: FWVYMVYAWQQZCO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 525, ALogP 5.49, HBA 7, HBD 1, PSA 95.32, QED 0.44
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1F
InChIKey: VBYPIXFFEYTPKZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 537.52, ALogP 5.65, HBA 8, HBD 1, PSA 109.9, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)ccn2)cc1
InChIKey: NSZRJRNFGPIZHF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 502.5, ALogP 5.69, HBA 7, HBD 1, PSA 104.97, QED 0.36
Compound (SMILES): Cn1nccc1-c1cc(F)ccc1Oc1c(F)cc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: GHCRJKFYNXMJED-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 474.47, ALogP 3.68, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1cc(F)ccc1F
InChIKey: KNJGEWAGTOUVEF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 380.01 nM (pChEMBL 6.420000076293945)
Descriptors: MW 488.47, ALogP 5.09, HBA 7, HBD 1, PSA 104.97, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccc(F)cc1F
InChIKey: RAGJZTDAFUUXPP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 380.01 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.48, ALogP 4.95, HBA 7, HBD 1, PSA 104.97, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc(F)cn1)c1cc(F)c(Oc2ccc(Cl)cc2C2CCNCC2)cc1F
InChIKey: WORTXXPPFWVXJE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 380.01 nM (pChEMBL 6.420000076293945)
Descriptors: MW 497.93, ALogP 5.21, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2ccc(Cl)nn2)cc1F
InChIKey: LHUITYPTBUGSKO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 390.03 nM (pChEMBL 6.409999847412109)
Descriptors: MW 549.89, ALogP 5.54, HBA 8, HBD 1, PSA 106.96, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(I)cc1-c1cn[nH]c1
InChIKey: CHFCXBXDFRVJNR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 390.03 nM (pChEMBL 6.409999847412109)
Descriptors: MW 550.36, ALogP 4, HBA 8, HBD 2, PSA 133.65, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1CN1CCC(O)C1
InChIKey: XOACVFZZSMTOQI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 390.03 nM (pChEMBL 6.409999847412109)
Descriptors: MW 490.99, ALogP 3.83, HBA 8, HBD 2, PSA 115.55, QED 0.52
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Br)cc1CN1CCCC1
InChIKey: IPJNLIMBHHOKHB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 400.04 nM (pChEMBL 6.400000095367432)
Descriptors: MW 519.45, ALogP 4.97, HBA 7, HBD 1, PSA 95.32, QED 0.47
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N
InChIKey: BHDFEYXQMOLKGD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 400.04 nM (pChEMBL 6.400000095367432)
Descriptors: MW 483.91, ALogP 4.74, HBA 7, HBD 1, PSA 109.9, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2nc(C(F)F)cc2CO)cc1
InChIKey: VDUMTEZJAGTELN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 400.04 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.51, ALogP 4.22, HBA 9, HBD 2, PSA 130.13, QED 0.37
Compound (SMILES): COCc1ccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: STIRUPVTMRVNHV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 410.02 nM (pChEMBL 6.389999866485596)
Descriptors: MW 495.56, ALogP 5.56, HBA 7, HBD 1, PSA 101.31, QED 0.34
Compound (SMILES): CCn1nc(C(C)(C)C#N)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: DCZNLQPWOVGVOP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 410.02 nM (pChEMBL 6.389999866485596)
Descriptors: MW 518.62, ALogP 5.29, HBA 9, HBD 1, PSA 133.69, QED 0.33
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(CO)cc1
InChIKey: PNXOICBVKSECIZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 419.95 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.53, ALogP 4.91, HBA 7, HBD 2, PSA 112.31, QED 0.39
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(CCO)cc1
InChIKey: HVDHMJTUZXMCLJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 419.95 nM (pChEMBL 6.380000114440918)
Descriptors: MW 495.56, ALogP 4.95, HBA 7, HBD 2, PSA 112.31, QED 0.36
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnnc1
InChIKey: LTGKHAUHHYETBE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 419.95 nM (pChEMBL 6.380000114440918)
Descriptors: MW 470.92, ALogP 4.11, HBA 9, HBD 1, PSA 130.75, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1
InChIKey: HMZKMJVGXYUFBR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 430.03 nM (pChEMBL 6.369999885559082)
Descriptors: MW 459.51, ALogP 4.54, HBA 8, HBD 1, PSA 128.76, QED 0.45
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2ccnn2CC(F)(F)F)c(F)c1
InChIKey: SMMWHJNZTCQIMA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 430.03 nM (pChEMBL 6.369999885559082)
Descriptors: MW 516.47, ALogP 5.44, HBA 7, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): CC(C)(C)n1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)c(F)c2)cc1
InChIKey: QNNMJOOJAPCIAA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 430.03 nM (pChEMBL 6.369999885559082)
Descriptors: MW 540.56, ALogP 6.51, HBA 7, HBD 1, PSA 86.11, QED 0.28
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2F)cc1
InChIKey: ITVNIXARCSDYDX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 260.02 nM (pChEMBL 6.579999923706055)
Descriptors: MW 516.47, ALogP 5.43, HBA 7, HBD 1, PSA 86.11, QED 0.35
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncccn3)cc2Cl)C1
InChIKey: JSXVGWIEIORPHX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 270.02 nM (pChEMBL 6.570000171661377)
Descriptors: MW 549.42, ALogP 4.87, HBA 8, HBD 1, PSA 102.24, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)nn1-c1ccccc1F
InChIKey: AYBGTGAPZHIVTP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 270.02 nM (pChEMBL 6.570000171661377)
Descriptors: MW 510.45, ALogP 4.35, HBA 9, HBD 1, PSA 122.79, QED 0.38
Compound (SMILES): Cn1nccc1-c1nc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: NEQWANUCZNWNFZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 270.02 nM (pChEMBL 6.570000171661377)
Descriptors: MW 533.92, ALogP 5.34, HBA 8, HBD 1, PSA 99, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ccc(F)cn1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2C2CCNCC2)cc1F
InChIKey: QXQPHUYQYSHKRG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 270.02 nM (pChEMBL 6.570000171661377)
Descriptors: MW 531.48, ALogP 5.58, HBA 5, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): N#Cc1cncc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c1
InChIKey: BIZLHSRXDPDCAL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 280.03 nM (pChEMBL 6.550000190734863)
Descriptors: MW 555.92, ALogP 5.88, HBA 8, HBD 1, PSA 117.86, QED 0.3
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1F
InChIKey: QYPGKOADPBRYPH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 280.03 nM (pChEMBL 6.550000190734863)
Descriptors: MW 483.91, ALogP 4.46, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): Cc1nn(C(C)(C)C)cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIKey: FYGSMFDAKDGORX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 556.47, ALogP 6.5, HBA 8, HBD 1, PSA 99, QED 0.29
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)nn1Cc1ccccc1
InChIKey: VBZQRUNTLHEDOI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 506.49, ALogP 4.27, HBA 9, HBD 1, PSA 122.79, QED 0.4
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(-c2ccnn2C)c1
InChIKey: WPBZMTFYCVAZIH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 496.53, ALogP 3.19, HBA 11, HBD 1, PSA 149.09, QED 0.38
Compound (SMILES): CCn1nc(C)c(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1C
InChIKey: CFTBUDDENGLIAR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.58, ALogP 4.5, HBA 9, HBD 1, PSA 122.79, QED 0.41
Compound (SMILES): CCOCn1nncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: XTGVATSSTRZVNQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.99, ALogP 4.51, HBA 10, HBD 1, PSA 132.02, QED 0.34
Compound (SMILES): Cn1cnc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)n1
InChIKey: TZGUKURZFTWOSE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)s2)cc1F
InChIKey: IWWZQNOMHZMGDN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.47, ALogP 4.55, HBA 7, HBD 1, PSA 86.11, QED 0.45
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3n[nH]c(=O)n3-c3ccccc3Cl)sc1-2
InChIKey: RZCPZQWWGJRSCI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.9, ALogP 3.64, HBA 6, HBD 2, PSA 103, QED 0.51
Compound (SMILES): CC(C)n1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2
InChIKey: DJWGTNCIAUYYCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 354.44, ALogP 3.29, HBA 6, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): CC(C)Cn1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2
InChIKey: VUWJKFVIFGXVMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.46, ALogP 3.36, HBA 6, HBD 1, PSA 83.03, QED 0.77
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3ncnn3C3CCC3)sc1-2
InChIKey: UOVIUUFDXQXCAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 366.45, ALogP 3.43, HBA 6, HBD 1, PSA 83.03, QED 0.77
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3ncnn3CCO)sc1-2
InChIKey: QZYZDPHHGGFVAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.41, ALogP 1.7, HBA 7, HBD 2, PSA 103.26, QED 0.74
Compound (SMILES): CN(C)CCn1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2
InChIKey: KISFQROBPOGKFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.48, ALogP 2.27, HBA 7, HBD 1, PSA 86.27, QED 0.73
Compound (SMILES): CC(C)(O)Cn1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2
InChIKey: LAXUUDAEPBMNGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 384.46, ALogP 2.48, HBA 7, HBD 2, PSA 103.26, QED 0.72
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3ncnn3CC(F)(F)F)sc1-2
InChIKey: YUZLYCJCTIGOKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 394.38, ALogP 3.27, HBA 6, HBD 1, PSA 83.03, QED 0.74
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccc(F)cc1F
InChIKey: LTFMGVLICZZZOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 371.41, ALogP 4.9, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ncccc1OCC2)c1ccccc1Cl
InChIKey: FWNWKYWPHOIMQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 370.86, ALogP 4.68, HBA 4, HBD 0, PSA 42.43, QED 0.66
Compound (SMILES): Clc1ccccc1-n1cnnc1-c1cc2c(s1)-c1ccccc1OCC2
InChIKey: AXGHOMHLXIXSFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 379.87, ALogP 5.25, HBA 5, HBD 0, PSA 39.94, QED 0.48
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3nncn3-c3ccccc3Cl)sc1-2
InChIKey: HQQMOSDGLIFYLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 422.9, ALogP 4.35, HBA 6, HBD 1, PSA 83.03, QED 0.53
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3nnnn3-c3ccccc3Cl)sc1-2
InChIKey: SYPGHHRNCWLZDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 423.89, ALogP 3.75, HBA 7, HBD 1, PSA 95.92, QED 0.54
Compound (SMILES): Clc1ccccc1-c1ocnc1-c1cc2c(s1)-c1ncccc1OCC2
InChIKey: PIZTWUVVLIIWOV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.86, ALogP 5.72, HBA 5, HBD 0, PSA 48.15, QED 0.45
Compound (SMILES): Fc1ccc(-n2ncnc2-c2cc3c(s2)-c2ccccc2OCC3)c(F)c1
InChIKey: QLOARIPJKPDUBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 381.41, ALogP 4.88, HBA 5, HBD 0, PSA 39.94, QED 0.5
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3ncnn3-c3ccc(F)cc3F)sc1-2
InChIKey: UIQRHODPZSKEAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 424.43, ALogP 3.97, HBA 6, HBD 1, PSA 83.03, QED 0.54
Compound (SMILES): NC(=O)c1cnc2c(c1)OCCc1cc(-c3n[nH]nc3-c3ccc(F)cc3F)sc1-2
InChIKey: DCRLRAYKNYJGRE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.42, ALogP 3.57, HBA 6, HBD 2, PSA 106.78, QED 0.52
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3n[nH]cc3-c3ccccc3Cl)sc1-2
InChIKey: XCYRFSCCDMLRDP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.91, ALogP 5.16, HBA 4, HBD 2, PSA 81, QED 0.48
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccc(CN2CCCC2)cc1
InChIKey: YUXNQCGWTHODOD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.52, ALogP 4.81, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccc(CN2Cc3ccccc3C2)cc1
InChIKey: YXDJXWNOSXNEIR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 432.57, ALogP 5.73, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): CCN(CC)Cc1ccc(CNC(=O)Cc2ccc(-c3ccccc3)cc2)cc1
InChIKey: ABMCRHVRUHLJOQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.54, ALogP 5.05, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CC[N+](CC)(CC)Cc1ccc(CNC(=O)Cc2ccc(-c3ccccc3)cc2)cc1
InChIKey: YSYSBDGUWHCMCK-UHFFFAOYSA-O
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.6, ALogP 5.59, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C)c(Cl)c3C)CC2)ccc1Cl
InChIKey: LCJYLJUHFKSLAO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.31, ALogP 3.16, HBA 5, HBD 0, PSA 50.6, QED 0.8
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(C)C)c(Cl)c3C)CC2)ccc1Cl
InChIKey: CEWDBXQYSHILEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.36, ALogP 3.98, HBA 5, HBD 0, PSA 50.6, QED 0.73
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(C)(C)O)c(Cl)c3C)CC2)ccc1Cl
InChIKey: COYLRJDCJLFLMR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.36, ALogP 3.08, HBA 6, HBD 1, PSA 70.83, QED 0.77
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(Br)c(Cl)c3C)CC2)ccc1Cl
InChIKey: RCWPUZCODLWDRP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.18, ALogP 3.62, HBA 5, HBD 0, PSA 50.6, QED 0.7
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C#N)c(Cl)c3C)CC2)ccc1Cl
InChIKey: DRGKPDHHIJCGIK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.29, ALogP 2.73, HBA 6, HBD 0, PSA 74.39, QED 0.78
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(S(C)(=O)=O)c(Cl)c3C)CC2)ccc1Cl
InChIKey: VPLNAQRCBLIMNX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.37, ALogP 2.26, HBA 7, HBD 0, PSA 84.74, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(N)c(Cl)c3C)CC2)ccc1Cl
InChIKey: VGXBFQKKHHKYHN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.29, ALogP 2.44, HBA 6, HBD 1, PSA 76.62, QED 0.86
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(CO)c(Cl)c3C)CC2)ccc1Cl
InChIKey: SXLFRXWZGBCUNM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 413.31, ALogP 2.35, HBA 6, HBD 1, PSA 70.83, QED 0.82
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(CN)c(Cl)c3C)CC2)ccc1Cl
InChIKey: NFDPIZLOMFJWTL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.32, ALogP 2.31, HBA 6, HBD 1, PSA 76.62, QED 0.82