lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1(C(=O)NC(c2ccc(Cl)cc2)C2CC2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: BMNSOVCKJXEHNM-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.94, ALogP 3.18, HBA 5, HBD 3, PSA 99.93, QED 0.58
Compound (SMILES): NC1(C(=O)NC(c2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: LEFZGZYEAILDKJ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.97, ALogP 3.81, HBA 5, HBD 3, PSA 99.93, QED 0.42
Compound (SMILES): NC1(C(=O)NC(Cc2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QGYPCOPTJYNXJQ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 475, ALogP 4.01, HBA 5, HBD 3, PSA 99.93, QED 0.39
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccccc1
InChIKey: YNLYLPHADLWJIV-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 364.45, ALogP 2.13, HBA 5, HBD 3, PSA 99.93, QED 0.66
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(F)cc1
InChIKey: NYQLHIXUWWCSBD-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 382.44, ALogP 2.27, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1cccnc1
InChIKey: YUZRIQNBQFPWRI-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 365.44, ALogP 1.53, HBA 6, HBD 3, PSA 112.82, QED 0.65
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccccn1
InChIKey: ZBHPPMORCCNMSS-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 8065 nM (pChEMBL 5.090000152587891)
Descriptors: MW 365.44, ALogP 1.53, HBA 6, HBD 3, PSA 112.82, QED 0.65
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(S(C)(=O)=O)cc1
InChIKey: VEWPUFBIMQZXRG-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 442.55, ALogP 1.54, HBA 7, HBD 3, PSA 134.07, QED 0.55
Compound (SMILES): COc1ccc(C(C)NC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1OC
InChIKey: IYQIOQXDNPZMSK-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 2893 nM (pChEMBL 5.539999961853027)
Descriptors: MW 424.51, ALogP 2.15, HBA 7, HBD 3, PSA 118.39, QED 0.55
Compound (SMILES): CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: VZOXJFOAJQVTTK-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.99, ALogP 2.72, HBA 6, HBD 3, PSA 103.17, QED 0.51
Compound (SMILES): CN(C)CCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RVLXAFFPKAXSFU-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.02, ALogP 3.11, HBA 6, HBD 3, PSA 103.17, QED 0.47
Compound (SMILES): NC1(C(=O)NC(CCCN2CCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: PUOMPMDYBUMBMJ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 496.06, ALogP 3.64, HBA 6, HBD 3, PSA 103.17, QED 0.44
Compound (SMILES): NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: BAVQTLJQZAGNJY-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 512.06, ALogP 2.88, HBA 7, HBD 3, PSA 112.4, QED 0.43
Compound (SMILES): NC1(C(=O)NC(CCCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: YHWQEGXKPZBDKS-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.09, ALogP 4.03, HBA 6, HBD 3, PSA 103.17, QED 0.42
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RCUDMUZVZCVJCO-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.9, ALogP 2.79, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2O)CCN1
InChIKey: CDVWLKDMFLAJTO-MGPUTAFESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 400.46, ALogP 2.05, HBA 7, HBD 4, PSA 110.19, QED 0.53
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2C#N)CCN1
InChIKey: VCVVTOKATIJIQL-HRAATJIYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 409.47, ALogP 2.22, HBA 7, HBD 3, PSA 113.75, QED 0.61
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2CO)CCN1
InChIKey: ZWFTUJOJJZSCMP-HRAATJIYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 414.49, ALogP 1.84, HBA 7, HBD 4, PSA 110.19, QED 0.5
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2F)CCN1
InChIKey: SDEAUNNPTULCST-MGPUTAFESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.45, ALogP 2.48, HBA 6, HBD 3, PSA 89.96, QED 0.62
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2Cl)CCN1
InChIKey: HXWARSZQGAFXJM-MGPUTAFESA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKC eta (unknown origin)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 418.9, ALogP 3, HBA 6, HBD 3, PSA 89.96, QED 0.6
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: PDSONWYECZHBAE-MGPUTAFESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 384.46, ALogP 2.34, HBA 6, HBD 3, PSA 89.96, QED 0.64
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(Cl)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: DBENCPRFMOMLTO-MGPUTAFESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 400.91, ALogP 2.86, HBA 6, HBD 3, PSA 89.96, QED 0.62
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: XCOCBCMPDCQQRX-MGPUTAFESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 434.47, ALogP 3.22, HBA 6, HBD 3, PSA 89.96, QED 0.58
Compound (SMILES): c1cc(-c2n[nH]c3ncccc23)nc(N2CCNCC2)c1
InChIKey: QQTVBLADGKPBRJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 280.33, ALogP 1.43, HBA 5, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): Fc1ccc(N2CCNCC2)nc1-c1n[nH]c2ncccc12
InChIKey: AFICENYJQYURCA-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 298.32, ALogP 1.57, HBA 5, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@@H]1CCCC[C@@H]1C(=O)O)c1sccc1C
InChIKey: WVEAQTILSGURKS-PKOBYXMFSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 403.61, ALogP 5.82, HBA 4, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCCC=C1C(=O)O)c1sccc1C
InChIKey: MTVVZKYZYJUBSB-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 401.6, ALogP 5.74, HBA 4, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@H]1CCCC[C@@H]1C(=O)O)c1sccc1C
InChIKey: WVEAQTILSGURKS-HKUYNNGSSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK293 cells after 3 mins by scintillation counting analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 403.61, ALogP 5.82, HBA 4, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1
InChIKey: QTIHYHWTRJKJLY-AONLMZAKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 465.08, ALogP 6.73, HBA 2, HBD 0, PSA 23.55, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)Cc2ccccc2)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1
InChIKey: DVDYCLRLKJHNDC-BNWMHBKRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.64, ALogP 6.07, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCc4cn(CC5COc6ccccc6O5)nn4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: AWCSWPAAFIXQFA-GWCQTFJGSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Displacement of [3H]E2 from human recombinant ERalpha receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 543.71, ALogP 5.68, HBA 7, HBD 2, PSA 89.63, QED 0.37
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCc4cn(-c5cc6ccc(O)cc6oc5=O)nn4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: YPLWXUBAJNIFDO-UGVMDCGZSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Displacement of [3H]E2 from human recombinant ERalpha receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 555.68, ALogP 5.64, HBA 8, HBD 3, PSA 121.61, QED 0.21
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc(-c5ccno5)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: BTKBDYIATAATDW-SSRAHALTSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Displacement of [3H]E2 from human recombinant ERalpha receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 481.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 495.66, ALogP 7.1, HBA 4, HBD 2, PSA 66.49, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(C#CCCCC[C@@H]3Cc4cc(O)ccc4[C@H]4CC[C@]5(C)[C@@H](O)CC[C@H]5[C@H]34)cc2)CC1
InChIKey: ASVAJAKZUJMJRU-IKFDYBCKSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Displacement of [3H]E2 from human recombinant ERalpha receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 567.4 nM (pChEMBL 6.25)
Descriptors: MW 612.86, ALogP 7.5, HBA 5, HBD 2, PSA 73.24, QED 0.27
Compound (SMILES): N[C@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-RXMQYKEDSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 174.99
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O
InChIKey: CHPILBYRQPOXMV-CYBMUJFWSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 286.18
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncn(C)n4)cc23)CC1
InChIKey: QHNXJRSEHMJHRM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prazosine from hamster alpha1B adrenoceptor expressed in Rat1 cells after 20 mins by scintillation counting analysis
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 389.48, ALogP 4.37, HBA 5, HBD 0, PSA 38.88, QED 0.52
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1OCc1cccc(OC)c1
InChIKey: FPWCECQCQIIXNN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured for 3 mins by FLIPR assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 357.45, ALogP 3.74, HBA 4, HBD 1, PSA 56.79, QED 0.66
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1C#Cc1cccc(OC)c1
InChIKey: ABJOHSLYSRTJAR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human MT2 receptor expressed in CHO cells after 60 mins by microbeta scintillation method
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 351.45, ALogP 3.56, HBA 3, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1CCc1cccc(OC)c1
InChIKey: IOONFKRLIIMOMT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human MT2 receptor expressed in CHO cells after 60 mins by microbeta scintillation method
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 355.48, ALogP 3.95, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1Cc1cccc(OC)c1
InChIKey: GJRIGACGWLYZAO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human MT2 receptor expressed in CHO cells after 60 mins by microbeta scintillation method
Measurement: Ki = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 341.45, ALogP 3.75, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1-c1cccc(OC)c1
InChIKey: ZNOFYIUJRHQQNE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human MT2 receptor expressed in CHO cells after 60 mins by microbeta scintillation method
Measurement: Ki = 0.339 nM (pChEMBL 9.470000267028809)
Descriptors: MW 327.42, ALogP 3.83, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: WFFGLCACXZWRGE-BQYZZHICSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Competitive inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK293T cells after 4 hrs by SDS-PAGE analysis in presence of BODIPY-BODIPY-TMR-epoxomicin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 702.88, ALogP 3.49, HBA 8, HBD 5, PSA 222.24, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: VSAACOMACMBQKJ-YWIYQGBMSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Competitive inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK293T cells after 4 hrs by SDS-PAGE analysis in presence of BODIPY-BODIPY-TMR-epoxomicin
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 716.91, ALogP 3.37, HBA 8, HBD 5, PSA 222.24, QED 0.07
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)[C@@]1(C)CO1)C(C)C
InChIKey: ALBAKAPRKLPXLJ-BCGYLUKHSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome in human RPMI-8226 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 534.61, ALogP -0.96, HBA 8, HBD 8, PSA 219.26, QED 0.06
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: LGCCDZDUQFDBDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.99, ALogP 5.58, HBA 3, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: GRJVQDCAARFQCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 446.98, ALogP 5.72, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: UCDUZZSIFKDOFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.43, ALogP 6.24, HBA 3, HBD 0, PSA 40.62, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: DGMHOJDWFLMYCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.01, ALogP 5.59, HBA 4, HBD 0, PSA 49.85, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IMQWZYVHJQJIKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 443.01, ALogP 5.89, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2cccc(C)c2)cc1
InChIKey: HPEHCTLESOYBRN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 443.01, ALogP 5.89, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIKey: QRSVPKVXMPRRCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 441.4, ALogP 6.62, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)C2CCCCC2)c2ccc(Cl)cc2)cc1
InChIKey: MRLOMFVLKPVMAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 398.98, ALogP 6.3, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: QZZGNGJACXGZKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.57, ALogP 5.24, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: SWLJKGMUZJJJMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 426.56, ALogP 5.38, HBA 3, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DEHAAMLMSFLDOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.01, ALogP 5.89, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: FKEFNETYRMRPCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 1297 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.59, ALogP 5.25, HBA 4, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FJCFYPJSQWGLSW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 422.59, ALogP 5.55, HBA 3, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2cccc(C)c2)cc1
InChIKey: HPLNPAFSORALKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 422.59, ALogP 5.55, HBA 3, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: PYKDQCQBGBQOPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 450.65, ALogP 6.36, HBA 3, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)Cc2ccccc2)c2ccc(C)cc2)cc1
InChIKey: YJWAFGIHWKDOSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 386.54, ALogP 5.62, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
InChIKey: JHLCXAWIXFCLOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 420.98, ALogP 6.27, HBA 2, HBD 0, PSA 23.55, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)C2CCCCC2)c2ccc(C)cc2)cc1
InChIKey: VKXJDFPRMZJEGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 378.56, ALogP 5.95, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2ccccc2)cc1
InChIKey: FBEIDYFIKKHICI-ZBSQZWCYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 452.66, ALogP 5.69, HBA 3, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: DHTVNYAYGCAZCX-KRPBIIQHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 4268 nM (pChEMBL 5.369999885559082)
Descriptors: MW 470.65, ALogP 5.83, HBA 3, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: QVGAPTFMIRGGIO-KRPBIIQHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 487.11, ALogP 6.35, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: ZMBWVAUSVZVSNH-YJJGEVPSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 482.69, ALogP 5.7, HBA 4, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RWNXFLWSKUKEHF-FQHCLVNXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 466.69, ALogP 6, HBA 3, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2cccc(C)c2)cc1
InChIKey: WWJXKEKZWRGHMF-FQHCLVNXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.69, ALogP 6, HBA 3, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)C2CCCCC2)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1
InChIKey: KWDXOIZSYUMTSI-YJJGEVPSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 422.66, ALogP 6.41, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(N3CCNCC3)c2)c1
InChIKey: VRUCVWIGIZZYJZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 430.6, ALogP 3.24, HBA 6, HBD 3, PSA 93.09, QED 0.53
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCCN)cc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: TUMIYXWSFLIVFR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 403.57, ALogP 3.72, HBA 5, HBD 3, PSA 103.84, QED 0.51
Compound (SMILES): Cc1cc(N)nc(CCc2ccc(CCCN)c(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: KSYDDSWEHNSQGZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.57, ALogP 3.72, HBA 5, HBD 3, PSA 103.84, QED 0.51
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: JCCJTHWRJDOXTL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 375.52, ALogP 3.29, HBA 5, HBD 3, PSA 103.84, QED 0.59
Compound (SMILES): Cc1cc(N)nc(CCc2cc(C#N)cc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: IXUSJKAERUMZME-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 371.49, ALogP 3.7, HBA 5, HBD 2, PSA 101.61, QED 0.69
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1
InChIKey: UIVFNXLDHQCJRY-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 414.45, ALogP 4.16, HBA 4, HBD 1, PSA 80.67, QED 0.6
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: XXBXRJDBCMCGGD-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.4, ALogP 3.95, HBA 3, HBD 1, PSA 71.44, QED 0.74
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(NC(=O)CF)cc2)cc1
InChIKey: CREFCFAJHQSGNR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.45, ALogP 3.72, HBA 4, HBD 2, PSA 100.54, QED 0.6
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: YEKVAIMYYCZDLI-MCPYQZEQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in HEK293t cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.52, ALogP 4.16, HBA 6, HBD 1, PSA 77.46, QED 0.73
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cnco1)CC3
InChIKey: NMJMSKLEZGNFJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 300.39, ALogP 2.47, HBA 6, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cscn1)CC3
InChIKey: KFUGNQAXLKYRFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 316.45, ALogP 2.94, HBA 6, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cnc[nH]1)CC3
InChIKey: HCQFHRLKBNOPPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 299.4, ALogP 2.2, HBA 5, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ncon1)CC3
InChIKey: FYQHJBWTSJMLHO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.37, ALogP 1.86, HBA 7, HBD 1, PSA 81.07, QED 0.78
Compound (SMILES): Cn1cc(CN2CCc3cc4nc(N)sc4cc3CC2)cn1
InChIKey: MGAPVOBBWDUNPY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 313.43, ALogP 2.21, HBA 6, HBD 1, PSA 59.97, QED 0.79
Compound (SMILES): Cn1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)n1
InChIKey: NCWVNDFDZCITBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 313.43, ALogP 2.21, HBA 6, HBD 1, PSA 59.97, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(CCO)CC3
InChIKey: XHEBHLZOXYYZHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 263.37, ALogP 1.27, HBA 5, HBD 2, PSA 62.38, QED 0.86
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(C(=O)c1ccccc1)CC3
InChIKey: PKCKYGUNWTVCMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 323.42, ALogP 3.12, HBA 4, HBD 1, PSA 59.22, QED 0.75
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ccccc1)CC3
InChIKey: RRGCMCQNBGLNIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 309.44, ALogP 3.48, HBA 4, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ccc(F)cc1)CC3
InChIKey: MKDLXJCYMYXNFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 327.43, ALogP 3.62, HBA 4, HBD 1, PSA 42.15, QED 0.78
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cccc(F)c1)CC3
InChIKey: JGVMWDMAURDGRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 327.43, ALogP 3.62, HBA 4, HBD 1, PSA 42.15, QED 0.78
Compound (SMILES): COc1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1
InChIKey: PSUZWXPLCPNBMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): COc1cccc(CN2CCc3cc4nc(N)sc4cc3CC2)c1
InChIKey: BZZOYRXQTHGWNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): CN(C)C(=O)c1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1
InChIKey: DJFZOPTYMZKMLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 380.52, ALogP 3.18, HBA 5, HBD 1, PSA 62.46, QED 0.76
Compound (SMILES): CN(C)C(=O)c1cccc(CN2CCc3cc4nc(N)sc4cc3CC2)c1
InChIKey: QYXHDXVSRFUNRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 380.52, ALogP 3.18, HBA 5, HBD 1, PSA 62.46, QED 0.76
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ccccn1)CC3
InChIKey: AXPYIOMRILIFDB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cccnc1)CC3
InChIKey: JPKHZHOYEQNEDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ccncc1)CC3
InChIKey: BRTSZCMNYQGHSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCNCC3
InChIKey: LHRPHLZKEFNWMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 219.31, ALogP 1.57, HBA 4, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): CN1CCc2cc3nc(N)sc3cc2CC1
InChIKey: CVHMNBOWZFIXEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 233.34, ALogP 1.91, HBA 4, HBD 1, PSA 42.15, QED 0.76
Compound (SMILES): CCN1CCc2cc3nc(N)sc3cc2CC1
InChIKey: JWBVNNFHWXWIGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 247.37, ALogP 2.3, HBA 4, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(C1CC1)CC3
InChIKey: OTVFQSZCLHMKKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 259.38, ALogP 2.44, HBA 4, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(CC(F)(F)F)CC3
InChIKey: GRPNKXLCPYIYSQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.34, ALogP 2.84, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CN(C)C(=O)CN1CCc2cc3nc(N)sc3cc2CC1
InChIKey: RQPDIRHNVASJQG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.42, ALogP 1.37, HBA 5, HBD 1, PSA 62.46, QED 0.91
Compound (SMILES): O=C(NCCCCCCc1ccccc1)Oc1cccc(N2CCNCC2)c1
InChIKey: URQZAWXPNLXLOK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.52, ALogP 3.99, HBA 4, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): O=S1(=O)C=Cc2cc(O)ccc2O1
InChIKey: VAQVBXKIUYUXIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 198.2, ALogP 1.09, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): COS(=O)(=O)c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: NTUIGAAQJSDCJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 276.29, ALogP 0.71, HBA 6, HBD 0, PSA 86.74, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2cc(OCc3ccccc3)ccc2O1
InChIKey: NTJZZKMLOPYFGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 288.32, ALogP 2.96, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=S1(=O)C=Cc2c(ccc3ccccc23)O1
InChIKey: CTICYRBFRXPYCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.26, ALogP 2.53, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): O=S1(=O)C=Cc2cc(Br)ccc2O1
InChIKey: BYPOCOXKCSGRRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 261.1, ALogP 2.14, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: NXOYKLJCFGWVSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 227.2, ALogP 1.29, HBA 5, HBD 0, PSA 86.51, QED 0.41
Compound (SMILES): Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: GQUUECLXAQBCKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 197.22, ALogP 0.96, HBA 4, HBD 1, PSA 69.39, QED 0.5