lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: BXGCCZDRUAOMRC-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 457.64, ALogP 3.89, HBA 5, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3C#N)CC2)CC1
InChIKey: PAUUPYPPPJQSIG-ZRZAMGCNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 482.65, ALogP 3.76, HBA 6, HBD 1, PSA 85.67, QED 0.65
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3C#N)CC2)CC1
InChIKey: PAUUPYPPPJQSIG-YHBQERECSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 482.65, ALogP 3.76, HBA 6, HBD 1, PSA 85.67, QED 0.65
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3F)CC2)CC1
InChIKey: MMNXGMKPQQFESW-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3F)CC2)CC1
InChIKey: MMNXGMKPQQFESW-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
InChIKey: HEEKUWDLPPDKMK-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 502.64, ALogP 3.79, HBA 7, HBD 1, PSA 105.02, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
InChIKey: HEEKUWDLPPDKMK-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 502.64, ALogP 3.79, HBA 7, HBD 1, PSA 105.02, QED 0.43
Compound (SMILES): CC(C)Cc1ccc(O)c(-c2cc(-c3cc(Cl)ccc3Cl)c(C#N)c(=O)[nH]2)c1
InChIKey: DLKAUSIPGLKJRN-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 413.3, ALogP 5.79, HBA 3, HBD 2, PSA 76.88, QED 0.57
Compound (SMILES): N#Cc1c(-c2cc(Cl)ccc2Cl)cc(-c2cc(C3CCCCC3)ccc2O)[nH]c1=O
InChIKey: NJHITNNANZJYHI-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 439.34, ALogP 6.64, HBA 3, HBD 2, PSA 76.88, QED 0.48
Compound (SMILES): COc1cccc2c1CC(NCCCc1c[nH]c3ccc(F)cc13)CO2
InChIKey: ICGOJGSVVSAUBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 354.43, ALogP 3.84, HBA 3, HBD 2, PSA 46.28, QED 0.66
Compound (SMILES): Fc1ccc2[nH]cc(CCCNC3COc4ccc5ncccc5c4C3)c2c1
InChIKey: SUYYHJRBIBNGLJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 375.45, ALogP 4.38, HBA 3, HBD 2, PSA 49.94, QED 0.51
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccc(F)c3)CC2)CC1
InChIKey: IMBDRGLQGCAYLF-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccc(F)c3)CC2)CC1
InChIKey: IMBDRGLQGCAYLF-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(-c3cc(Br)ccc3O)[nH]c(=O)c2C#N)c(C)c1
InChIKey: ZAQHRTWFTFLZHD-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.26, ALogP 4.67, HBA 3, HBD 2, PSA 76.88, QED 0.66
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3ncccc3c2C1
InChIKey: IAOGMLSADOILPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.53, ALogP 5.5, HBA 3, HBD 1, PSA 41.15, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: ZDNRYSVLOMAJEZ-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.64, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: ZDNRYSVLOMAJEZ-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.64, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: VZKPTHAFKKTYRC-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: VZKPTHAFKKTYRC-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CCCN(CCc1c[nH]c2ccc(F)cc12)C1COc2ccc3ncccc3c2C1
InChIKey: CQHDSXVWMDCTFE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.5, ALogP 5.11, HBA 3, HBD 1, PSA 41.15, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: UHPXZGGJCMUMGZ-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 535.73, ALogP 3.29, HBA 7, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: UHPXZGGJCMUMGZ-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 535.73, ALogP 3.29, HBA 7, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): Cc1ccc(C)c(-c2cc(-c3cc(Br)ccc3O)[nH]c(=O)c2C#N)c1
InChIKey: XTBKZJJSYXEQSS-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 395.26, ALogP 4.67, HBA 3, HBD 2, PSA 76.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIKey: STAISUAHBRKLLH-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 541.64, ALogP 4.78, HBA 6, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): N#Cc1c(-c2cc(Cl)ccc2Cl)cc(-c2cc(Br)ccc2O)[nH]c1=O
InChIKey: OZBHFRZALVOEJM-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 436.09, ALogP 5.36, HBA 3, HBD 2, PSA 76.88, QED 0.57
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIKey: STAISUAHBRKLLH-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 541.64, ALogP 4.78, HBA 6, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): N#Cc1c(-c2cc(C(F)(F)F)ccc2Cl)cc(-c2cc(Br)ccc2O)[nH]c1=O
InChIKey: DGYHZYBFRYECEG-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 469.64, ALogP 5.72, HBA 3, HBD 2, PSA 76.88, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: YJXYZPLPRPNAPZ-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): N#Cc1c(-c2cc(C(F)(F)F)ccc2Cl)cc(-c2cc(Cl)ccc2O)[nH]c1=O
InChIKey: HDKUBJYDFUJSOG-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.19, ALogP 5.61, HBA 3, HBD 2, PSA 76.88, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: YJXYZPLPRPNAPZ-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)c1
InChIKey: AOESATFDEMWHLJ-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): Fc1ccc2[nH]cc(CCCNC3COc4c(ccc5ncccc45)C3)c2c1
InChIKey: QAFKQHROGWDLNJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 375.45, ALogP 4.38, HBA 3, HBD 2, PSA 49.94, QED 0.51
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)c1
InChIKey: AOESATFDEMWHLJ-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: CHYHMJYTWVQCFW-ZRZAMGCNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 501.69, ALogP 4.2, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(ccc3ncccc23)C1
InChIKey: PVLHJBACUBNDAT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 417.53, ALogP 5.5, HBA 3, HBD 1, PSA 41.15, QED 0.43
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: CHYHMJYTWVQCFW-YHBQERECSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 501.69, ALogP 4.2, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): N#Cc1c(-c2cc(-c3ccccc3)ccc2Cl)cc(-c2cc(Br)ccc2O)[nH]c1=O
InChIKey: MLWSADJBOPYABB-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd > 4300 nM (pChEMBL 5.367000102996826)
Descriptors: MW 477.75, ALogP 6.37, HBA 3, HBD 2, PSA 76.88, QED 0.36
Compound (SMILES): Fc1ccc2[nH]cc(CCCCNC3COc4c(ccc5ncccc45)C3)c2c1
InChIKey: UGYHIEVIMMWPIF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 389.47, ALogP 4.77, HBA 3, HBD 2, PSA 49.94, QED 0.47
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: SHLHJQDYUNFBDK-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.66, ALogP 4.03, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: SHLHJQDYUNFBDK-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.66, ALogP 4.03, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): CCCN(CCCCc1c[nH]c2ccc(F)cc12)C1COc2c(ccc3ncccc23)C1
InChIKey: GWEJVOZVKXCEIR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.56, ALogP 5.89, HBA 3, HBD 1, PSA 41.15, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: XRCQNHQVZIQOBE-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.11, ALogP 4.55, HBA 6, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[nH]2)c1O)C(=O)C1CCCCC1
InChIKey: LVGRTPCFTGPHEC-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 578.42, ALogP 7.15, HBA 4, HBD 2, PSA 97.19, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: XRCQNHQVZIQOBE-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 522.11, ALogP 4.55, HBA 6, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): N#Cc1c(-c2cc(C(F)(F)F)ccc2Cl)cc(-c2cc(Cl)cc(CNC(=O)C3CCCCC3)c2O)[nH]c1=O
InChIKey: GQDRYADBJIAZGH-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 564.39, ALogP 6.81, HBA 4, HBD 3, PSA 105.98, QED 0.32
Compound (SMILES): CC(=O)N1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1
InChIKey: RUSBNYWHSZATPZ-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 621.44, ALogP 5.83, HBA 5, HBD 2, PSA 117.5, QED 0.37
Compound (SMILES): CC(=O)N1CCC(C(=O)NCc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1
InChIKey: HDCCFRZARJMJEW-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 607.42, ALogP 5.49, HBA 5, HBD 3, PSA 126.29, QED 0.35
Compound (SMILES): CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[nH]2)c1O)C(=O)CCN1CCCC1
InChIKey: JJLLLNSQFXKXDY-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 593.43, ALogP 6.06, HBA 5, HBD 2, PSA 100.43, QED 0.35
Compound (SMILES): CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[nH]2)c1O)C(=O)CCN1CCOCC1
InChIKey: XRIKNQGWIFGWFZ-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 609.43, ALogP 5.29, HBA 6, HBD 2, PSA 109.66, QED 0.38
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: MDOKTLACQIDXQG-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 566.56, ALogP 4.66, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: MDOKTLACQIDXQG-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 566.56, ALogP 4.66, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COC1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1
InChIKey: PCMHZCSKRGSJMA-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 608.44, ALogP 6.78, HBA 5, HBD 2, PSA 106.42, QED 0.32
Compound (SMILES): COc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: VXZHIQQSDIJVSS-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 555.66, ALogP 4.91, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[nH]2)c1O)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: ARNVETFRRGWWOB-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 679.52, ALogP 7.22, HBA 6, HBD 2, PSA 126.73, QED 0.29
Compound (SMILES): COc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: VXZHIQQSDIJVSS-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 555.66, ALogP 4.91, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[nH]2)c1O)C(=O)C1CCNCC1
InChIKey: QHEKGIRBBMPYLJ-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 579.41, ALogP 5.57, HBA 5, HBD 3, PSA 109.22, QED 0.37
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: FFXLCCZAXLBJFW-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 532.66, ALogP 3.8, HBA 8, HBD 1, PSA 114.25, QED 0.38
Compound (SMILES): COCC(=O)N1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1
InChIKey: XXQDQNLYFCJEPH-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 651.47, ALogP 5.46, HBA 6, HBD 2, PSA 126.73, QED 0.35
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: FFXLCCZAXLBJFW-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 532.66, ALogP 3.8, HBA 8, HBD 1, PSA 114.25, QED 0.38
Compound (SMILES): CCCC(=O)N1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1
InChIKey: WGLORHLIIYUIIF-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 649.5, ALogP 6.61, HBA 5, HBD 2, PSA 117.5, QED 0.3
Compound (SMILES): CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[nH]2)c1O)C(=O)C1CCN(C(=O)C2CCCCC2)CC1
InChIKey: XYNFLQKEZVDXRD-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 689.56, ALogP 7.39, HBA 5, HBD 2, PSA 117.5, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1Cl
InChIKey: PNMMHGYXIWNCEE-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.11, ALogP 4.85, HBA 5, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1Cl
InChIKey: PNMMHGYXIWNCEE-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 506.11, ALogP 4.85, HBA 5, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): CCCN1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1
InChIKey: IJBUJUGLLLXHLL-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 621.49, ALogP 6.69, HBA 5, HBD 2, PSA 100.43, QED 0.31
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: KAHFZGUOPFFVHW-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 526.53, ALogP 5.19, HBA 5, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CCCCCN1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1
InChIKey: VXJHBGJLIFZTRS-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 649.54, ALogP 7.47, HBA 5, HBD 2, PSA 100.43, QED 0.23
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: KAHFZGUOPFFVHW-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 526.53, ALogP 5.19, HBA 5, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccc(Cl)c3F)CC2)CC1
InChIKey: JOQJONDKZULBPP-BGYRXZFFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccc(Cl)c3F)CC2)CC1
InChIKey: JOQJONDKZULBPP-MXVIHJGJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(Cl)cc3F)CC2)CC1
InChIKey: DGLBBHYIYLVQGF-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3F)CC2)CC1
InChIKey: DGLBBHYIYLVQGF-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cc(Cl)ccc3F)CC2)CC1
InChIKey: NSNRTJGFOUKUCV-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OCC4CC4)CC3)CC2)cc1OC
InChIKey: HBVMKSZWZCERSH-ZRZAMGCNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 529.7, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OCC3CC3)CC2)CC1
InChIKey: HQURDNFFLCLLLC-ZRZAMGCNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 534.12, ALogP 4.55, HBA 6, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCN(c3ccccc3OCC3CC3)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: BQRCXSWHZYCROY-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 522.09, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)CC2)CC1
InChIKey: OCDNDDLEORDHLQ-PSWAGMNNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 471.67, ALogP 4.03, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)CC2)CC1
InChIKey: OCDNDDLEORDHLQ-RQNOJGIXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 471.67, ALogP 4.03, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccnc3)CC2)CC1
InChIKey: XOZBPBSXMJMBOL-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.63, ALogP 3.28, HBA 6, HBD 1, PSA 74.77, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccnc3)CC2)CC1
InChIKey: XOZBPBSXMJMBOL-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 458.63, ALogP 3.28, HBA 6, HBD 1, PSA 74.77, QED 0.69
Compound (SMILES): COc1ccncc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: KCWSSYYCEGZXTI-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 488.65, ALogP 3.29, HBA 7, HBD 1, PSA 84, QED 0.61
Compound (SMILES): COc1ccncc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: KCWSSYYCEGZXTI-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 488.65, ALogP 3.29, HBA 7, HBD 1, PSA 84, QED 0.61
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cnc(Cl)c(Br)c3)CC2)CC1
InChIKey: LASDMXNHWPCZMK-KDURUIRLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 571.97, ALogP 4.7, HBA 6, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cnc(Cl)c(Br)c3)CC2)CC1
InChIKey: LASDMXNHWPCZMK-WGSAOQKQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 571.97, ALogP 4.7, HBA 6, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.Nc1nc(=O)n([C@H]2C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)cc1F
InChIKey: VTTGDKRNIDGLRS-LIAJSWTCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV reverse transcriptase M184I mutant in PBM cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 453.15, ALogP 0.26, HBA 10, HBD 5, PSA 220.73, QED 0.33
Compound (SMILES): COC(=O)COc1ccc(-n2cnc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: BOCCLLGOKLLQJI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 384.44, ALogP 4.76, HBA 5, HBD 0, PSA 53.35, QED 0.45
Compound (SMILES): CCOC(=O)CCCOc1ccc(-n2cnc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: GGLRARBADDSMSO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 426.52, ALogP 5.93, HBA 5, HBD 0, PSA 53.35, QED 0.25
Compound (SMILES): COC(=O)COc1cccc(-n2cnc(-c3ccccc3)c2-c2ccccc2)c1
InChIKey: RYGSHULDICKKAP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 384.44, ALogP 4.76, HBA 5, HBD 0, PSA 53.35, QED 0.45
Compound (SMILES): CCOC(=O)CCCOc1cccc(-n2cnc(-c3ccccc3)c2-c2ccccc2)c1
InChIKey: JJIXHQVIKRMVHG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 426.52, ALogP 5.93, HBA 5, HBD 0, PSA 53.35, QED 0.25
Compound (SMILES): CCOC(=O)CCCCCn1c(CC)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: RNFWCKGWEMYILB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 390.53, ALogP 5.9, HBA 4, HBD 0, PSA 44.12, QED 0.32
Compound (SMILES): CCOC(=O)CCCCCCn1c(CC)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: BAMAEDLXPIBVOC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.55, ALogP 6.29, HBA 4, HBD 0, PSA 44.12, QED 0.28
Compound (SMILES): CCc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCCCC(=O)OC
InChIKey: QSDGZNNCMNZPHF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 404.55, ALogP 6.29, HBA 4, HBD 0, PSA 44.12, QED 0.28
Compound (SMILES): CCOC(=O)CC(C)CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: HVASTZWHTVRDNH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.58, ALogP 6.68, HBA 4, HBD 0, PSA 44.12, QED 0.26
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 9777.1 nM (pChEMBL 5.010000228881836)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCOC(=O)CC(CC)CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: OKDHVEOGLQXMFU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 432.61, ALogP 7.07, HBA 4, HBD 0, PSA 44.12, QED 0.23
Compound (SMILES): CCOC(=O)CC(CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1)C(C)C
InChIKey: RZJZSMOCWTXXTM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.64, ALogP 7.31, HBA 4, HBD 0, PSA 44.12, QED 0.22
Compound (SMILES): CNC(=O)CCCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: UIFLBZNFEYIQKU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.52, ALogP 5.22, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCCC(=O)N(C)C
InChIKey: BYTKLHBAHFDCAO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 389.54, ALogP 5.56, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): CNC(=O)NCCCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: SKGPLXRCLFUACL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 5.01, HBA 3, HBD 2, PSA 58.95, QED 0.5
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Nc1ccccc1
InChIKey: LMYSABYGJNIOLU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.6, ALogP 6.91, HBA 3, HBD 2, PSA 58.95, QED 0.26
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1
InChIKey: KCHOVCICRIAYSX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 453.59, ALogP 6.87, HBA 4, HBD 1, PSA 56.15, QED 0.27
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1F
InChIKey: LHAHTHILLRCRBM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 471.58, ALogP 7.01, HBA 4, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCC(C)NC(=O)Oc1ccccc1F
InChIKey: LXGNTFODLNMYKQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 485.6, ALogP 7.4, HBA 4, HBD 1, PSA 56.15, QED 0.24
Compound (SMILES): CCC(CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1)NC(=O)Oc1ccccc1F
InChIKey: BDZLAFXHYNNBSK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 499.63, ALogP 7.79, HBA 4, HBD 1, PSA 56.15, QED 0.21
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCC(NC(=O)Oc1ccccc1F)C(C)C
InChIKey: HMJCRVRGZFQOMD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 513.66, ALogP 8.04, HBA 4, HBD 1, PSA 56.15, QED 0.21
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCC(NC(=O)Oc1ccccc1F)c1ccccc1
InChIKey: LVGPJSBRMDHIRR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.67, ALogP 8.75, HBA 4, HBD 1, PSA 56.15, QED 0.17
Compound (SMILES): CCN(CCCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1)C(=O)Oc1ccccc1F
InChIKey: OVLAVPWELRYGPU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.63, ALogP 7.75, HBA 4, HBD 0, PSA 47.36, QED 0.2
Compound (SMILES): CCCN(CCCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1)C(=O)Oc1ccccc1F
InChIKey: XHQZICQEPDSWTD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.66, ALogP 8.14, HBA 4, HBD 0, PSA 47.36, QED 0.18
Compound (SMILES): CCOC(=O)CCCCCCn1c(C)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIKey: BZNKOJZOSNRABX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 426.51, ALogP 6.32, HBA 4, HBD 0, PSA 44.12, QED 0.28
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CCCCCCNC(=O)Oc1ccccc1F
InChIKey: FROPPAHABGJTLA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.56, ALogP 7.29, HBA 4, HBD 1, PSA 56.15, QED 0.23
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CCCCCCNC(=O)Oc1c(F)cccc1F
InChIKey: FTFMPYWXZDLNAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 525.55, ALogP 7.43, HBA 4, HBD 1, PSA 56.15, QED 0.17
Compound (SMILES): CCOC(=O)CCCCOc1ccc(-n2cnc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: SNQJSLDTTMYDNY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.54, ALogP 6.32, HBA 5, HBD 0, PSA 53.35, QED 0.21
Compound (SMILES): CCCN(CCC)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: HFWOWAKTWKSIBL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor in CV1 cells measured as inhibition of DHT-stimulated luciferase reporter gene activity by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.34, ALogP 4.17, HBA 2, HBD 1, PSA 36.1, QED 0.9
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)F)ccc2[nH]1
InChIKey: PIEJFKYQUZWPRV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 356.24, ALogP 3.88, HBA 2, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)(F)Cl)ccc2[nH]1
InChIKey: GNGVFMOKCYNONK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 390.69, ALogP 4.45, HBA 2, HBD 1, PSA 36.1, QED 0.6
Compound (SMILES): CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: MZELXAYIZFSQPF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 324.22, ALogP 3.55, HBA 2, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): CCCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: CWFIGPZKUGSTDW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 352.28, ALogP 4.33, HBA 2, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): CCCCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: WJQSBUBHFPBEBS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 366.31, ALogP 4.72, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CC(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: UORGJVLZISAFQQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 352.28, ALogP 4.32, HBA 2, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): CC(C)(C)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: SSCNATXKRJIYOP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 380.33, ALogP 4.96, HBA 2, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): CC(C)(C)CCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: HXTATRHJVMMNPI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.36, ALogP 5.35, HBA 2, HBD 1, PSA 36.1, QED 0.71
Compound (SMILES): CCC(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: RGHUVUPNSICPDI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 366.31, ALogP 4.71, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: ISVCAFNMNCASTQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 374.23, ALogP 4.18, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CCCl)CC(F)(F)F)ccc2[nH]1
InChIKey: SELMPKRPYFWUEW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 372.7, ALogP 4.15, HBA 2, HBD 1, PSA 36.1, QED 0.65