lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(Cl)c(Cn2cnnc2-c2cccc(Cl)c2Cl)c1
InChIKey: CWPGEZRCELDUIC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 373.07, ALogP 5.61, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): CC(c1ccccc1)n1cnnc1-c1cccc(Cl)c1Cl
InChIKey: NJTYIEGTHYCFOZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 318.21, ALogP 4.86, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: PFPQINANHHJKFH-LJQANCHMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 404.43, ALogP 2.06, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC(C)C3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RWKNBRIIHLUCGT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.45, ALogP 2.45, HBA 5, HBD 3, PSA 109.42, QED 0.53
Compound (SMILES): CC(C)(c1ccccc1)n1cnnc1-c1cccc(Cl)c1Cl
InChIKey: MEGFRYXTTWRDSY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 332.23, ALogP 5.04, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UEOYACNTKVVWRI-HFZDXXHNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 458.52, ALogP 3.83, HBA 5, HBD 3, PSA 109.42, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UEOYACNTKVVWRI-QFQXNSOFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.52, ALogP 3.83, HBA 5, HBD 3, PSA 109.42, QED 0.5
Compound (SMILES): Clc1cccc(-c2nncn2[C@@H]2CCc3ccccc32)c1Cl
InChIKey: BFQHGADJAGFRFX-OAHLLOKOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 330.22, ALogP 4.79, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-XHCCPWGMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-UZTOHYMASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): Clc1cccc(-c2nncn2[C@H]2CCc3ccccc32)c1Cl
InChIKey: BFQHGADJAGFRFX-HNNXBMFYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.22, ALogP 4.79, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3CCCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-WINIVTDRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: FXJADKGLMYYRPW-AJTFRIOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SXQXJOREJVFQQR-ATIYNZHBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 458.52, ALogP 3.37, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SXQXJOREJVFQQR-BKMJKUGQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 458.52, ALogP 3.37, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UTQFFMUHRGYGFM-YIXXDRMTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 472.55, ALogP 3.76, HBA 5, HBD 3, PSA 109.42, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)CC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: BNMNXPAFKBDIBX-WIZGVZBGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 545.6, ALogP 3.05, HBA 7, HBD 3, PSA 138.96, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNCC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: CVQRCKDPFUCDTJ-CGHJUBPDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.48, ALogP 1.4, HBA 6, HBD 4, PSA 121.45, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)C)CC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: ATCZHZRQAQJGGH-YFIOFSHDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.57, ALogP 2.3, HBA 6, HBD 3, PSA 129.73, QED 0.43
Compound (SMILES): CCCS(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(C)(=O)=O)cc1
InChIKey: QYFIFXVXTJTVGP-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 480.03, ALogP 2.97, HBA 6, HBD 1, PSA 114.45, QED 0.62
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccn2)cc1
InChIKey: XOGONVHELNXUGU-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 515.03, ALogP 3.01, HBA 7, HBD 1, PSA 127.34, QED 0.51
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2cccc[n+]2[O-])cc1
InChIKey: SFXHABYITZFPJU-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 531.03, ALogP 2.25, HBA 7, HBD 1, PSA 141.39, QED 0.36
Compound (SMILES): Cc1occc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(C)(=O)=O)cc1
InChIKey: STGWLWSVADKLHF-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 518.03, ALogP 3.52, HBA 7, HBD 1, PSA 127.59, QED 0.51
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: ANPQMNNWBKNDGO-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 565.09, ALogP 4.16, HBA 7, HBD 1, PSA 127.34, QED 0.36
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)C2CCCCC2)cc1
InChIKey: IZDRJTIAQHGZMN-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 520.09, ALogP 3.89, HBA 6, HBD 1, PSA 114.45, QED 0.59
Compound (SMILES): CCCCCCc1ccccc1N1C(=O)c2ccccc2C1=O
InChIKey: USXHUJLIZBGCGH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells assessed as inhibition of T0901317-induced transcriptional activation by luciferase assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 307.39, ALogP 4.61, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1CCc1ccccc1
InChIKey: XGSWAPNRKGOSKD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 327.38, ALogP 4.27, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(C)(=O)=O)cc1
InChIKey: HTFSKZZOGPPCRP-NSHDSACASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 466.99, ALogP 1.69, HBA 6, HBD 2, PSA 126.48, QED 0.64
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)N(C)C)cc1
InChIKey: PLGYPOOLKDEANJ-LBPRGKRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.02, ALogP 2.03, HBA 6, HBD 1, PSA 117.69, QED 0.65
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)NS(C)(=O)=O)cc1
InChIKey: FCTQIZMJCVLLNV-NSHDSACASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 2749 nM (pChEMBL 5.559999942779541)
Descriptors: MW 531.06, ALogP 1.02, HBA 8, HBD 2, PSA 160.62, QED 0.51
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: YVXGRBGGZCGCQZ-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 586.01, ALogP 4.64, HBA 6, HBD 1, PSA 114.45, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: VZPDFSOLBKFEDK-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 495.98, ALogP 4.34, HBA 5, HBD 1, PSA 97.38, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2[N+](=O)[O-])CC1
InChIKey: YJKNISLFURSVJE-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 425.32, ALogP 4.61, HBA 7, HBD 3, PSA 119, QED 0.44
Compound (SMILES): NCC1CCC(CNc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2C(F)(F)F)CC1
InChIKey: HSSMMKKQRAUAIH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 448.32, ALogP 5.72, HBA 5, HBD 3, PSA 75.86, QED 0.53
Compound (SMILES): NCC1CCC(CNc2nc(Nc3cccc(Cl)c3)ncc2[N+](=O)[O-])CC1
InChIKey: XWIXFBKCZKHECC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.88, ALogP 3.96, HBA 7, HBD 3, PSA 119, QED 0.48
Compound (SMILES): NCC1CCC(CNc2nc(Nc3cccc(Cl)c3)ncc2C(F)(F)F)CC1
InChIKey: VPIUEXVYBNHQDD-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 413.88, ALogP 5.07, HBA 5, HBD 3, PSA 75.86, QED 0.62
Compound (SMILES): C[C@H](NC(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: HCDXKFVDVPDYPB-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 549.95, ALogP 4.88, HBA 5, HBD 1, PSA 97.38, QED 0.44
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3)ncc2[N+](=O)[O-])CC1
InChIKey: VQXBDKNPNREVKF-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.46, ALogP 3.17, HBA 7, HBD 3, PSA 119, QED 0.48
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CCNC(=O)N[C@@H](C)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: DHWQNBJTQJTVQJ-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 525.02, ALogP 4.52, HBA 5, HBD 2, PSA 109.41, QED 0.47
Compound (SMILES): NCC1CCC(CNc2nc(NCc3cccc(Cl)c3)ncc2[N+](=O)[O-])CC1
InChIKey: VBAXIUUDXRYICH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccc(Cl)cc3)ncc2[N+](=O)[O-])CC1
InChIKey: LGIWSQQYQRPBQH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): C[C@H](N)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: BNYQCLBSRNFGPY-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 3953 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.94, ALogP 4.16, HBA 5, HBD 1, PSA 94.3, QED 0.63
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3F)ncc2[N+](=O)[O-])CC1
InChIKey: XRNYTVVZDIZMTC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 388.45, ALogP 3.31, HBA 7, HBD 3, PSA 119, QED 0.47
Compound (SMILES): NCC1CCC(CNc2nc(NCc3cccc(F)c3)ncc2[N+](=O)[O-])CC1
InChIKey: HFSZBBGEFLVMEJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 388.45, ALogP 3.31, HBA 7, HBD 3, PSA 119, QED 0.47
Compound (SMILES): C[C@H](NCC(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: QXYCFPVYNBKMMB-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 535.97, ALogP 5.36, HBA 5, HBD 1, PSA 80.31, QED 0.41
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccc(F)cc3)ncc2[N+](=O)[O-])CC1
InChIKey: PZJOMNRCXPOSIR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 388.45, ALogP 3.31, HBA 7, HBD 3, PSA 119, QED 0.47
Compound (SMILES): COc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: TVXLIXGOPOXRMM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 400.48, ALogP 3.18, HBA 8, HBD 3, PSA 128.23, QED 0.43
Compound (SMILES): C[C@H](NCCC(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: JJIGRATYXIQCKI-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 550, ALogP 5.75, HBA 5, HBD 1, PSA 80.31, QED 0.36
Compound (SMILES): COc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1
InChIKey: POUPXWBYQNVIPM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 400.48, ALogP 3.18, HBA 8, HBD 3, PSA 128.23, QED 0.43
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: DKEWQHMCEHMKEU-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 551.56, ALogP 3.99, HBA 6, HBD 1, PSA 114.45, QED 0.44
Compound (SMILES): COc1ccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)cc1
InChIKey: FWLJLVJHLRCNGN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 400.48, ALogP 3.18, HBA 8, HBD 3, PSA 128.23, QED 0.43
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(O)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: CERWNYNSYAOQPJ-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 567.56, ALogP 3.7, HBA 7, HBD 2, PSA 134.68, QED 0.42
Compound (SMILES): Cc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: GXHCTHMMBNJNKU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 384.48, ALogP 3.48, HBA 7, HBD 3, PSA 119, QED 0.47
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: NZGSTGQQXZPWQE-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 635.56, ALogP 4.89, HBA 7, HBD 1, PSA 123.68, QED 0.35
Compound (SMILES): Cc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1
InChIKey: QNYQMKAUTZNFAF-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 384.48, ALogP 3.48, HBA 7, HBD 3, PSA 119, QED 0.47
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3C(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIKey: ARVQSIYISUWHIO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.45, ALogP 4.19, HBA 7, HBD 3, PSA 119, QED 0.42
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIKey: HKOWATVSFKRXRW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.45, ALogP 4.07, HBA 8, HBD 3, PSA 128.23, QED 0.38
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3C(F)F)ncc2[N+](=O)[O-])CC1
InChIKey: UTDDXICEXBLEER-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.46, ALogP 4.11, HBA 7, HBD 3, PSA 119, QED 0.41
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3SC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIKey: IZUBUBBDKDIPKI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.52, ALogP 4.79, HBA 8, HBD 3, PSA 119, QED 0.27
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Br)ncc2[N+](=O)[O-])CC1
InChIKey: VTVIUYYZONFPMX-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.35, ALogP 3.94, HBA 7, HBD 3, PSA 119, QED 0.41
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3-c3ccccc3)ncc2[N+](=O)[O-])CC1
InChIKey: MAQYKHDNQAQWIO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 446.56, ALogP 4.84, HBA 7, HBD 3, PSA 119, QED 0.32
Compound (SMILES): CCOc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc2)c(S(=O)(=O)c2ccccc2F)c1
InChIKey: OBCSDSHYTFJHSC-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 595.61, ALogP 4.39, HBA 7, HBD 1, PSA 123.68, QED 0.36
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3[N+](=O)[O-])ncc2[N+](=O)[O-])CC1
InChIKey: IQMIYYLFUPVURX-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.45, ALogP 3.08, HBA 9, HBD 3, PSA 162.14, QED 0.41
Compound (SMILES): NCC1CCC(CNc2nc(NCc3cccc(F)c3F)ncc2[N+](=O)[O-])CC1
InChIKey: VHQULGJLLIBSPH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.44, ALogP 3.45, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): COCCOc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc2)c(S(=O)(=O)c2ccccc2F)c1
InChIKey: DSEHSTJUDXRTMH-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 625.64, ALogP 4.02, HBA 8, HBD 1, PSA 132.91, QED 0.25
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: VQOWMIYJNKMYKK-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 619.56, ALogP 5.01, HBA 6, HBD 1, PSA 114.45, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc2)c(S(=O)(=O)c2ccccc2F)c1
InChIKey: HQIYCFVTNCPHPF-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 565.59, ALogP 4.3, HBA 6, HBD 1, PSA 114.45, QED 0.43
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccc(F)cc3F)ncc2[N+](=O)[O-])CC1
InChIKey: BTTRVTAXKXHUPL-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.44, ALogP 3.45, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C3CC3)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: MIYHSWOLOIVKNM-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 591.63, ALogP 4.87, HBA 6, HBD 1, PSA 114.45, QED 0.37
Compound (SMILES): NCC1CCC(CNc2nc(NCc3cc(F)ccc3F)ncc2[N+](=O)[O-])CC1
InChIKey: GQYODXLHBCMWLI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 406.44, ALogP 3.45, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): NCC1CCC(CNc2nc(NCc3c(F)cccc3F)ncc2[N+](=O)[O-])CC1
InChIKey: BMXSARXRDRGPLX-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 406.44, ALogP 3.45, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): NCC1CCC(CNc2nc(NCc3cccc(Cl)c3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: ZDPPDDUFJSLJBY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.35, ALogP 4.48, HBA 7, HBD 3, PSA 119, QED 0.41
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccc(Cl)cc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: ADURJIGIBOQRQJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.35, ALogP 4.48, HBA 7, HBD 3, PSA 119, QED 0.41
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(N)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: PMIRIEIFLULQEW-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 566.58, ALogP 3.57, HBA 7, HBD 2, PSA 140.47, QED 0.33
Compound (SMILES): NCC1CCC(CNc2nc(NCc3cc(Cl)ccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: SUFSJERCNYBASZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.35, ALogP 4.48, HBA 7, HBD 3, PSA 119, QED 0.41
Compound (SMILES): Cc1c(Cl)cccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: SIHMBCMIDYTYIB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 418.93, ALogP 4.14, HBA 7, HBD 3, PSA 119, QED 0.43
Compound (SMILES): Cc1ccc(Oc2ccc(F)cc2CN(C)C)c(N)c1
InChIKey: RFEHSKWKBMZDQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat brain
Measurement: Ki = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 274.34, ALogP 3.57, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): Cc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1C
InChIKey: BCHYIPDVESELSI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.51, ALogP 3.79, HBA 7, HBD 3, PSA 119, QED 0.46
Compound (SMILES): CN(C)Cc1cc(Cl)ccc1Oc1ccc(F)cc1N
InChIKey: VGWZWTUCXSHPLP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.76, ALogP 3.92, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): Cc1ccc(C)c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1
InChIKey: BIEMHEZHLKVDAG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 398.51, ALogP 3.79, HBA 7, HBD 3, PSA 119, QED 0.46
Compound (SMILES): Cc1ccc(Sc2ccc(F)cc2CN(C)C)c(N)c1
InChIKey: AXPUUJUJROBSFI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat brain
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 290.41, ALogP 3.93, HBA 3, HBD 1, PSA 29.26, QED 0.87
Compound (SMILES): NCC1CCC(CNc2nc(NCc3cc(Cl)cc(Cl)c3)ncc2[N+](=O)[O-])CC1
InChIKey: PCDRKUYQBURZHB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.35, ALogP 4.48, HBA 7, HBD 3, PSA 119, QED 0.41
Compound (SMILES): CN(C)Cc1cc(F)ccc1Sc1ccc(Cl)cc1N
InChIKey: OHJFVDWSPOXOQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat brain
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 310.82, ALogP 4.27, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): COc1cc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)cc(OC)c1
InChIKey: WCFVFQFDUILXMN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 430.51, ALogP 3.19, HBA 9, HBD 3, PSA 137.46, QED 0.38
Compound (SMILES): CN(C)Cc1cc(F)ccc1Oc1ccc(C#N)cc1N
InChIKey: RFKOISXFALCBEY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat brain
Measurement: Ki = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 285.32, ALogP 3.13, HBA 4, HBD 1, PSA 62.28, QED 0.88
Compound (SMILES): CN(C)Cc1cc(F)ccc1Sc1ccc(C#N)cc1N
InChIKey: SDYRCKWDADUUIF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.39, ALogP 3.49, HBA 4, HBD 1, PSA 53.05, QED 0.88
Compound (SMILES): NCC1CCC(CNc2nc(NC(=O)c3ccccc3Br)ncc2[N+](=O)[O-])CC1
InChIKey: XTLFCIBDNGKLHI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 463.34, ALogP 3.58, HBA 7, HBD 3, PSA 136.07, QED 0.42
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(F)cc1N
InChIKey: SCBUYXVBPQGCET-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat brain
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 260.31, ALogP 3.26, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): CC(C)(Nc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1)c1ccccc1
InChIKey: KSDROGZDDBNPPC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.51, ALogP 3.91, HBA 7, HBD 3, PSA 119, QED 0.46
Compound (SMILES): C[C@H](Nc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1)c1ccccc1
InChIKey: KOLPTTNAAHLCKG-FHERZECASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 384.48, ALogP 3.73, HBA 7, HBD 3, PSA 119, QED 0.47
Compound (SMILES): C[C@@H](Nc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1)c1ccccc1
InChIKey: KOLPTTNAAHLCKG-QQFBHYJXSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 384.48, ALogP 3.73, HBA 7, HBD 3, PSA 119, QED 0.47
Compound (SMILES): NCC1CCC(CNc2nc(N[C@H]3CCc4ccccc43)ncc2[N+](=O)[O-])CC1
InChIKey: SZXUFUNUMFMUEH-JMLCCBQJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 396.5, ALogP 3.66, HBA 7, HBD 3, PSA 119, QED 0.48
Compound (SMILES): NCC1CCC(CNc2nc(N[C@@H]3CCc4ccccc43)ncc2[N+](=O)[O-])CC1
InChIKey: SZXUFUNUMFMUEH-JTTJXQCZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 396.5, ALogP 3.66, HBA 7, HBD 3, PSA 119, QED 0.48
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(NC3CC3)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: VTJMJXFRSYOKKK-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 606.64, ALogP 4.57, HBA 7, HBD 2, PSA 126.48, QED 0.34
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(N3CCNCC3)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: AQQTZODZRROJFT-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 635.68, ALogP 3.4, HBA 8, HBD 2, PSA 129.72, QED 0.36
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(F)cccc2F)cc1
InChIKey: ZWRBQWNIYZAUOH-LBPRGKRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 604, ALogP 4.78, HBA 6, HBD 1, PSA 114.45, QED 0.39
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccn2)cc1
InChIKey: DAUPFGNJNALKJX-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 569, ALogP 3.9, HBA 7, HBD 1, PSA 127.34, QED 0.46
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ncccn2)cc1
InChIKey: FCJZUIIFVFEMRW-LBPRGKRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 569.99, ALogP 3.3, HBA 8, HBD 1, PSA 140.23, QED 0.43
Compound (SMILES): NCC1CCC(CNc2nc(NC3Cc4ccccc4C3)ncc2[N+](=O)[O-])CC1
InChIKey: RQTZIFAEZRXGJH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.5, ALogP 3.14, HBA 7, HBD 3, PSA 119, QED 0.49
Compound (SMILES): NCC1CCC(CNc2nc(NCCc3ccccc3)ncc2[N+](=O)[O-])CC1
InChIKey: LRFCVKGJYBOEAO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 384.48, ALogP 3.22, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): NCC1CCC(CNc2nc(NCCCc3ccccc3)ncc2[N+](=O)[O-])CC1
InChIKey: LNAVMMOBJWLQAI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 398.51, ALogP 3.61, HBA 7, HBD 3, PSA 119, QED 0.32
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(N)cccc2F)cc1
InChIKey: ASXWXYDLQSHXSE-LBPRGKRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 601.02, ALogP 4.23, HBA 7, HBD 2, PSA 140.47, QED 0.31
Compound (SMILES): NCC1CCC(CNc2nc(NCCCCc3ccccc3)ncc2[N+](=O)[O-])CC1
InChIKey: NZDNZFDJXBYRBZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.54, ALogP 4, HBA 7, HBD 3, PSA 119, QED 0.29
Compound (SMILES): Cc1ccccc1CCNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: CJZCITRTCZYOMY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 398.51, ALogP 3.52, HBA 7, HBD 3, PSA 119, QED 0.44
Compound (SMILES): NCC1CCC(CNc2nc(NCCc3ccccc3F)ncc2[N+](=O)[O-])CC1
InChIKey: LYQFQWWBCAZYID-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.47, ALogP 3.36, HBA 7, HBD 3, PSA 119, QED 0.43
Compound (SMILES): NCC1CCC(CNc2nc(NCCc3cccc(F)c3)ncc2[N+](=O)[O-])CC1
InChIKey: WSQBNABVOGQVPU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 402.47, ALogP 3.36, HBA 7, HBD 3, PSA 119, QED 0.43
Compound (SMILES): NCC1CCC(CNc2nc(NCCc3ccc(F)cc3)ncc2[N+](=O)[O-])CC1
InChIKey: AEZKSDQQNDEHNH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 402.47, ALogP 3.36, HBA 7, HBD 3, PSA 119, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cnc(NCc2ccccc2Cl)nc1NCC1CCCCC1
InChIKey: VNTICGQHBTXWMX-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.86, ALogP 4.64, HBA 6, HBD 2, PSA 92.98, QED 0.54
Compound (SMILES): NC[C@H]1CC[C@@H](CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-OKILXGFUSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): NC[C@H]1CC[C@H](CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-HDJSIYSDSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): NCc1ccc(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])cc1
InChIKey: PYODZGWTIFVFTJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.85, ALogP 3.72, HBA 7, HBD 3, PSA 119, QED 0.39
Compound (SMILES): CN(C)CC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: JIEPFEWJSJUYOR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 432.96, ALogP 4.43, HBA 7, HBD 2, PSA 96.22, QED 0.45
Compound (SMILES): CC(=O)NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TZULVOQMJGKZTP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.94, ALogP 4, HBA 7, HBD 3, PSA 122.08, QED 0.39
Compound (SMILES): NCC1CCCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])C1
InChIKey: UMWYQPRNJCZAEF-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): NCc1cccc(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])c1
InChIKey: DSTNHNFVDNKYGF-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.85, ALogP 3.72, HBA 7, HBD 3, PSA 119, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cnc(NCc2ccccc2Cl)nc1NCC1CCNCC1
InChIKey: COCZJEZLXFFSJJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.85, ALogP 3.06, HBA 7, HBD 3, PSA 105.01, QED 0.5
Compound (SMILES): NCCCNc1nc(NCc2ccccc2Cl)ncc1[N+](=O)[O-]
InChIKey: GOALAEFONKNLFW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.78, ALogP 2.41, HBA 7, HBD 3, PSA 119, QED 0.38
Compound (SMILES): NCCCCCNc1nc(NCc2ccccc2Cl)ncc1[N+](=O)[O-]
InChIKey: JTYCDYIFDQQCCR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 364.84, ALogP 3.19, HBA 7, HBD 3, PSA 119, QED 0.34
Compound (SMILES): NCCCCCCCNc1nc(NCc2ccccc2Cl)ncc1[N+](=O)[O-]
InChIKey: ZHRPDCBTUCUNAX-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by FP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.89, ALogP 3.97, HBA 7, HBD 3, PSA 119, QED 0.28
Compound (SMILES): CNc1cccc(F)c1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc1
InChIKey: ODUDHSGVPPLXOQ-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 615.05, ALogP 4.69, HBA 7, HBD 2, PSA 126.48, QED 0.35
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(F)cccc2NC2CC2)cc1
InChIKey: MIAWUKVACKCINL-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 641.09, ALogP 5.22, HBA 7, HBD 2, PSA 126.48, QED 0.31
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(F)cccc2N(C)C)cc1
InChIKey: HDISCPHXDLSWKV-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 629.08, ALogP 4.71, HBA 7, HBD 1, PSA 117.69, QED 0.36
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(F)cccc2N2CCOCC2)cc1
InChIKey: PFDGOGZICDKRKH-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 671.11, ALogP 4.48, HBA 8, HBD 1, PSA 126.92, QED 0.35
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)NC(C)(C)C)cc1
InChIKey: DFNXDXLOUCEKHQ-LBPRGKRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 563.04, ALogP 3.75, HBA 6, HBD 2, PSA 126.48, QED 0.53
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)N2CCCCC2)cc1
InChIKey: NQIISEUTDQNSEQ-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 575.05, ALogP 3.85, HBA 6, HBD 1, PSA 117.69, QED 0.54
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1
InChIKey: KOSOGUVRRYONSO-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 577.02, ALogP 2.69, HBA 7, HBD 1, PSA 126.92, QED 0.54
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: VQOMRPVLCGWPHT-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.45, ALogP 2.88, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1ccccn1)C(=O)Nc1ccccc1)NO
InChIKey: YHQKDNPPABJMQX-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.44, ALogP 2.27, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccccc1)NO
InChIKey: GIJJTHCRRBPSST-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.5, ALogP 3.43, HBA 5, HBD 4, PSA 120.42, QED 0.22
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: ALFREMIRVGCWKP-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.47, ALogP 3.38, HBA 5, HBD 4, PSA 116.76, QED 0.26
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc2cccnc12)NO
InChIKey: SSUQSWVDYYVPHT-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 434.5, ALogP 3.43, HBA 5, HBD 4, PSA 120.42, QED 0.22