lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C(=O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: PYYCTSSONOEHSO-GORAVFDGSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.66, ALogP 4.48, HBA 5, HBD 2, PSA 75.99, QED 0.56
Compound (SMILES): C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5C(=O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: WLRBBKMWBNEBAR-RHEOOMQSSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.64, ALogP 4.68, HBA 5, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)CC[N+]4(C)C)C1=O.[Cl-]
InChIKey: VOZFNTDIENSXMG-VQIWEWKSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine-2,3-dioxygenase
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 492.51, ALogP 0.79, HBA 7, HBD 3, PSA 146.03, QED 0.41
Compound (SMILES): CN(C)CCc1ccc(O)c(O)c1C1=C(C2C(=O)N(C)C(=O)N2C)C(=O)c2c(CCN)c[nH]c2C1=O
InChIKey: PWDFSLXNDJPPRQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine-2,3-dioxygenase
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 495.54, ALogP 0.76, HBA 8, HBD 4, PSA 160.27, QED 0.32
Compound (SMILES): CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)[C@H](O)C[N+]4(C)C)C1=O.[Cl-]
InChIKey: SBRGFGRKJMMCLR-KTMIROBJSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine-2,3-dioxygenase
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 508.51, ALogP 0.28, HBA 8, HBD 4, PSA 166.26, QED 0.33
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2cccc([N+](=O)[O-])c2F)c1
InChIKey: JVICZIHMMQVVQK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.51, ALogP 4.57, HBA 8, HBD 1, PSA 104.1, QED 0.28
Compound (SMILES): Cc1ccccc1-c1c2c(=O)n(C)c(=O)n(C)c2c2n1-c1ccccc1NC2c1cccc([N+](=O)[O-])c1
InChIKey: WFVMMEFNBRPDBA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 493.52, ALogP 4.43, HBA 8, HBD 1, PSA 104.1, QED 0.3
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3F)n3c(c2n(C)c1=O)C(c1cccc(Cl)c1)Nc1ccccc1-3
InChIKey: XELCQYIJOUOMQF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.93, ALogP 5, HBA 6, HBD 1, PSA 60.96, QED 0.38
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccccc2F)c1
InChIKey: HUOMRXPRBMUFML-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.52, ALogP 4.66, HBA 6, HBD 1, PSA 60.96, QED 0.41
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production by luciferase reporter gene assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)C1
InChIKey: DKZZMCPITLUCAV-SFTDATJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.08, ALogP 2.35, HBA 6, HBD 2, PSA 132.96, QED 0.56
Compound (SMILES): Cc1cc(-n2ccccc2=O)ccc1NC(=O)[C@H]1CN(S(C)(=O)=O)C[C@@H]1C(=O)Nc1ccc(Cl)cc1
InChIKey: PSIRUHYHRKZHRX-SFTDATJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 529.02, ALogP 2.88, HBA 6, HBD 2, PSA 117.58, QED 0.51
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(N3CCOCC3=O)cc2F)C1
InChIKey: VNSXBTWIXQCLCC-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 538.99, ALogP 1.93, HBA 6, HBD 2, PSA 125.12, QED 0.58
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cn2)C1
InChIKey: AJHSVBWCWKLREO-OALUTQOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 515.98, ALogP 1.97, HBA 7, HBD 2, PSA 130.47, QED 0.52
Compound (SMILES): CN1CCN(c2cccc(N(Cc3cccnc3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: ZZCYCEGPUCSXLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 472.61, ALogP 4.38, HBA 5, HBD 0, PSA 56.75, QED 0.42
Compound (SMILES): CN1CCN(c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: VAEXXTRBLCNPTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.5, ALogP 3.39, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: VUQFQRNHGGYQGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor after 60 mins
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 389.5, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: RQEBRILFCMJWAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor after 60 mins
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 425.55, ALogP 2.95, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(C)[C@H](CC(=O)NCCCc1ccccc1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: SXYYPOZRVFSDMZ-IRXDYDNUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 376.45, ALogP 1.56, HBA 4, HBD 3, PSA 112.57, QED 0.38
Compound (SMILES): COc1ccc(CCCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1
InChIKey: PPACBCFRZQTQAI-WMZOPIPTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 406.48, ALogP 1.56, HBA 5, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): Cc1noc(-c2sc(NC(=O)Cc3ccccc3)nc2-c2ccccc2)n1
InChIKey: DNZVZJABDLWHPR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.44, ALogP 4.35, HBA 6, HBD 1, PSA 80.91, QED 0.56
Compound (SMILES): CCn1nnc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)n1
InChIKey: SKRPIZKCJOMGQH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 366.41, ALogP 3.33, HBA 8, HBD 1, PSA 98.73, QED 0.58
Compound (SMILES): CCn1nnc(-c2sc(NC(=O)C3CC3)nc2-c2ccccc2)n1
InChIKey: DIDLQFLXXMMQHA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 340.41, ALogP 2.83, HBA 7, HBD 1, PSA 85.59, QED 0.77
Compound (SMILES): CCn1nnc(-c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)n1
InChIKey: IMAMCOZQSSMXKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.45, ALogP 3.74, HBA 7, HBD 1, PSA 85.59, QED 0.57
Compound (SMILES): CCn1nnc(-c2sc(NC(=O)Cc3ccccc3)nc2-c2ccccc2)n1
InChIKey: KHMFSOLNZRDVII-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.47, ALogP 3.66, HBA 7, HBD 1, PSA 85.59, QED 0.54
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2cn(Cc3ccc(N=[N+]=[N-])c([125I])c3)cc12
InChIKey: IQUBUSDCIITPSK-GBVACIEGSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from human MCT1 expressed in INS1 cell membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.3, ALogP 4.53, HBA 5, HBD 0, PSA 88.58, QED 0.24
Compound (SMILES): CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: HJKOMDGDQNVWIO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from MCT1 in human Jurkat cell membranes
Measurement: Ki > 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.5, ALogP 3.86, HBA 5, HBD 1, PSA 75.17, QED 0.62
Compound (SMILES): C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](OC(=O)CCCC(=O)O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: VHVPOWPLZYOWAX-DBRGUQOTSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 592.77, ALogP 4.04, HBA 8, HBD 4, PSA 142.75, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC
InChIKey: UVVWQQKSNZLUQA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to Nur77 receptor expressed in human BGC823 cells
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 322.4, ALogP 3.75, HBA 5, HBD 2, PSA 83.83, QED 0.39
Compound (SMILES): COc1cccc(C2Nc3ccccc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)c1
InChIKey: WIZOBHZDZUFSSQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.55, ALogP 4.53, HBA 7, HBD 1, PSA 70.19, QED 0.41
Compound (SMILES): Cc1cccc(C2Nc3ccccc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)c1
InChIKey: VCTQUDUPPQZOHY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.55, ALogP 4.83, HBA 6, HBD 1, PSA 60.96, QED 0.41
Compound (SMILES): Cc1ccccc1-c1c2c(=O)n(C)c(=O)n(C)c2c2n1-c1ccccc1NC2c1ccccc1
InChIKey: XCDAGQUCKFHONX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.53, ALogP 4.52, HBA 6, HBD 1, PSA 60.96, QED 0.43
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2cccc(F)c2)c1
InChIKey: ZFGPXTPEVRKJNV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.52, ALogP 4.66, HBA 6, HBD 1, PSA 60.96, QED 0.41
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: CUZHVTKMXOGVKA-OALUTQOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 532.98, ALogP 2.71, HBA 6, HBD 2, PSA 117.58, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CNC[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: NLAXOSJXKLHHCS-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.89, ALogP 3.04, HBA 5, HBD 3, PSA 92.23, QED 0.55
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: WAPQNUZQZHXMIA-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 496.93, ALogP 3.3, HBA 5, HBD 2, PSA 100.51, QED 0.57
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(N3CCOCC3=O)cc2)C1
InChIKey: SGRMXGOTTNMVGI-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 521, ALogP 1.79, HBA 6, HBD 2, PSA 125.12, QED 0.6
Compound (SMILES): CCC(CC)CNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: CBBYAUBNLOWPPV-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 310.42, ALogP 2.35, HBA 5, HBD 4, PSA 85.35, QED 0.63
Compound (SMILES): C[C@@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIKey: STUBIVXIKVVAJL-YGRLFVJLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 336.46, ALogP 2.89, HBA 5, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): C[C@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIKey: STUBIVXIKVVAJL-HZMBPMFUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 336.46, ALogP 2.89, HBA 5, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): CC(C)(C)CC(C)(C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: GFBNKGCUTQJTCK-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 338.47, ALogP 3.13, HBA 5, HBD 4, PSA 85.35, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: VSRXHPMNIVBYAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor after 60 mins
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 403.53, ALogP 3.79, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AUMIZIKCBYPWJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor after 60 mins
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.61, ALogP 3.73, HBA 5, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): CC(C)[C@H](CC(=O)NCCC(=O)c1ccccc1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: ITFOOCGHXCZPIT-HOTGVXAUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 390.44, ALogP 1.2, HBA 5, HBD 3, PSA 129.64, QED 0.36
Compound (SMILES): CC(C)[C@H](CC(=O)NCCOc1ccccc1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: BWUXHOPSZABXNY-HOCLYGCPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 378.43, ALogP 1, HBA 5, HBD 3, PSA 121.8, QED 0.37
Compound (SMILES): CC(C)[C@H](CC(=O)N(CCOc1ccccc1)C(C)C)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: LJVRRFUILQOGFE-HKUYNNGSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 420.51, ALogP 2.12, HBA 5, HBD 2, PSA 113.01, QED 0.47
Compound (SMILES): CC(C)[C@H](CC(=O)N(CCOc1ccccc1)CCC(=O)O)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: FOUKTLCDFRLOOW-WMZOPIPTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 450.49, ALogP 1.19, HBA 6, HBD 3, PSA 150.31, QED 0.34
Compound (SMILES): CC(C)[C@H](CC(=O)N1CCCC(Oc2ccccc2)C1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: QHPJLPSKZQMNHC-NMBLWERJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 418.49, ALogP 1.88, HBA 5, HBD 2, PSA 113.01, QED 0.56
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC=CC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: JJLFUNORNMJNSV-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from MCT1 in human Jurkat cell membranes
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 491.54, ALogP 4.04, HBA 6, HBD 0, PSA 64.31, QED 0.51
Compound (SMILES): CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIKey: LYLOTRWTWRZUPT-KEVKATSASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat recombinant FTase alpha/beta expressed in Escherichia coli using K-Ras4B as a substrate as and [3H]farnesyl pyrophosphate incubated for 30 mins by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.63, ALogP 7.05, HBA 4, HBD 1, PSA 74.68, QED 0.27
Compound (SMILES): CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCCCCC
InChIKey: MJRKHVMXRAMMBR-GIFPIDKJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat recombinant FTase alpha/beta expressed in Escherichia coli using K-Ras4B as a substrate as and [3H]farnesyl pyrophosphate incubated for 30 mins by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 624.71, ALogP 8.23, HBA 4, HBD 1, PSA 74.68, QED 0.2
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/c1cc(Br)c(O)c(Br)c1O
InChIKey: RMBDLOATEPYBSI-NUGSKGIGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of CFTR
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.15, ALogP 4.34, HBA 5, HBD 4, PSA 93.95, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: UWSXSJLOHCMVLE-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 547.01, ALogP 3.1, HBA 6, HBD 2, PSA 117.58, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CCO)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: PKDZWYCTNYITJK-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 498.94, ALogP 2.75, HBA 6, HBD 3, PSA 103.67, QED 0.46
Compound (SMILES): COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: BLKBFPYTYGGLMG-OALUTQOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 512.93, ALogP 3.52, HBA 6, HBD 2, PSA 109.74, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: PCHDXSCYYBAWGH-OALUTQOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 518.92, ALogP 4.02, HBA 5, HBD 2, PSA 83.44, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCC34CC5CC(CC(C5)C3)C4)c2s1
InChIKey: CXGKZTBPGHOGHE-JUFNAOHJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.51, ALogP 3.13, HBA 5, HBD 4, PSA 85.35, QED 0.65
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccccc3)c2s1
InChIKey: GWTZHGSOVZFFPA-AWEZNQCLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 330.41, ALogP 2.16, HBA 5, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): Cc1onc(-c2ccccc2)c1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: SLNOTSHFPJYLEY-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.46, ALogP 3.08, HBA 7, HBD 4, PSA 111.38, QED 0.4
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCc3ccccc3)c2s1
InChIKey: FCMXOBKPGZCHAZ-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 344.44, ALogP 2.55, HBA 5, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): CC(C)(Cc1ccccc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: GTTZQULJQRNNER-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 358.46, ALogP 2.94, HBA 5, HBD 4, PSA 85.35, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: WUTIBZPSZGYSGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor after 60 mins
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 431.58, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NADZGFHXOOQKNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor after 60 mins
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 467.64, ALogP 4.12, HBA 5, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: GNQMAWAOPDTCCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor after 60 mins
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 445.61, ALogP 4.96, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WEXLHWFGOZCTNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor after 60 mins
Measurement: Ki = 9.62 nM (pChEMBL 8.020000457763672)
Descriptors: MW 481.66, ALogP 4.51, HBA 5, HBD 1, PSA 61.88, QED 0.41
Compound (SMILES): CC(C)[C@H](CC(=O)NCCNc1cccc(Cl)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: RWWJWXSUNCUWBU-HOTGVXAUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 411.89, ALogP 1.69, HBA 5, HBD 4, PSA 124.6, QED 0.31
Compound (SMILES): CC(C)[C@H](CC(=O)N1CCN(c2ccccc2)CC1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: RLTMXFUHUPRYDG-WMZOPIPTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 403.48, ALogP 1.16, HBA 5, HBD 2, PSA 107.02, QED 0.6
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: SZOLXGQNVDIICQ-ICSRJNTNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 412.49, ALogP 2.32, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1c[nH]c2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: UVMXVPMJXVGFOO-RDJZCZTQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.46, ALogP 1.65, HBA 4, HBD 4, PSA 128.36, QED 0.43
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1c[nH]c2ccc(F)cc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: VGFJRCPXGNOGEI-HOTGVXAUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.45, ALogP 1.79, HBA 4, HBD 4, PSA 128.36, QED 0.41
Compound (SMILES): C/C=C/C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@H](CC[C@H](C)/C=C(\C)[C@H](C)O)O3)CC[C@@H]2C)O1
InChIKey: HXZRMADPDYFMEB-FTTMEYFSSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from human recombinant PKCdelta by competitive binding assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 704.99, ALogP 5.93, HBA 8, HBD 4, PSA 143.42, QED 0.08
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1
InChIKey: HLCDNLNLQNYZTK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ataxia telangiectasia-mutated
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.85, ALogP 5.66, HBA 4, HBD 3, PSA 96.3, QED 0.11
Compound (SMILES): NC1=NC(c2cccs2)Nc2cccc(F)c21
InChIKey: OGKZGPSVQKXXOY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.3, ALogP 2.72, HBA 4, HBD 2, PSA 50.41, QED 0.81
Compound (SMILES): NC1=NC(CCNC(=O)c2ccoc2)Nc2c(F)ccc(F)c21
InChIKey: BOAUWUUBSXECNL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.3, ALogP 1.83, HBA 5, HBD 3, PSA 92.65, QED 0.8
Compound (SMILES): CCC[C@@H]1[C@@H](Sc2ccc(OC)cc2)[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIKey: FYOAZLOQQVMCPT-LGTXBLIGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat recombinant FTase alpha/beta expressed in Escherichia coli using K-Ras4B as a substrate as and [3H]farnesyl pyrophosphate incubated for 30 mins by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 604.59, ALogP 6.54, HBA 5, HBD 1, PSA 83.91, QED 0.3
Compound (SMILES): CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: GWQQDXPHZADBHB-SFTDATJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 496.97, ALogP 4.16, HBA 5, HBD 2, PSA 83.44, QED 0.54
Compound (SMILES): NS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: GYWPDZGVFZEVMA-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 533.97, ALogP 1.96, HBA 6, HBD 3, PSA 143.6, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: TYMJFUUUNPEDQB-OALUTQOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 536.91, ALogP 4.32, HBA 5, HBD 2, PSA 83.44, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(S(=O)(=O)CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: YNHIMLRFSLZDLJ-OALUTQOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 600.98, ALogP 3.65, HBA 6, HBD 2, PSA 117.58, QED 0.4
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIKey: JJPXEFKUBDVJJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR after 1 hr
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 433.89, ALogP 5.82, HBA 4, HBD 1, PSA 77.17, QED 0.29
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCCc4ccccc43)c2s1
InChIKey: VFSCBASJPGZOGO-ZBFHGGJFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 356.45, ALogP 3, HBA 5, HBD 4, PSA 85.35, QED 0.58
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCCc4ccccc43)c2s1
InChIKey: VFSCBASJPGZOGO-HOCLYGCPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 356.45, ALogP 3, HBA 5, HBD 4, PSA 85.35, QED 0.58
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCCc3ccccc3)c2s1
InChIKey: XPYKKHGTMREIEF-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 358.46, ALogP 2.94, HBA 5, HBD 4, PSA 85.35, QED 0.47
Compound (SMILES): C[C@@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)c1ccc2ccccc2c1
InChIKey: MKYUDVKGSDGIOZ-XIKOKIGWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 380.47, ALogP 3.83, HBA 5, HBD 4, PSA 85.35, QED 0.42
Compound (SMILES): C[C@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)c1ccc2ccccc2c1
InChIKey: MKYUDVKGSDGIOZ-SGTLLEGYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 380.47, ALogP 3.83, HBA 5, HBD 4, PSA 85.35, QED 0.42
Compound (SMILES): CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(-c2nnn[nH]2)cn1
InChIKey: LAVVEKRPDLBLLX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha by luciferase reporter gene assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 376.51, ALogP 4.77, HBA 5, HBD 1, PSA 70.59, QED 0.71
Compound (SMILES): CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cn1
InChIKey: RXCTZCYFGJAJCU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha by luciferase reporter gene assay
Measurement: EC50 = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 352.48, ALogP 5.29, HBA 3, HBD 1, PSA 53.43, QED 0.81
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: RFONTQSPUOYGCX-YJBOKZPZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 415.49, ALogP 1.96, HBA 4, HBD 4, PSA 128.36, QED 0.42
Compound (SMILES): Cc1c(CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C)c2ccccc2n1C
InChIKey: OMLDOUTZZAOFDF-LPHOPBHVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 429.52, ALogP 1.97, HBA 5, HBD 3, PSA 117.5, QED 0.47
Compound (SMILES): CC(C)[C@H](CC(=O)NCCn1ccc2ccccc21)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: NOEOIMZSOIFNRS-IRXDYDNUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 401.46, ALogP 1.58, HBA 5, HBD 3, PSA 117.5, QED 0.49
Compound (SMILES): CC(C)[C@H](CC(=O)NCCn1cnc2ccccc21)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: FYCCIUJXABECOW-GJZGRUSLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.45, ALogP 0.97, HBA 6, HBD 3, PSA 130.39, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)ncn2CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: MDMJEFMEHWNFDO-HOTGVXAUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 416.48, ALogP 1.28, HBA 6, HBD 3, PSA 130.39, QED 0.47
Compound (SMILES): CCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)(O)O)c1
InChIKey: FWJRVGZWNDOOFH-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cells assessed as inhibition of S1P-induced [35S]GTPgamma binding
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 342.38, ALogP 2.64, HBA 3, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): CCCCCCc1cccc(NC(=O)[C@@H](N)CCP(=O)(O)O)c1
InChIKey: FWJRVGZWNDOOFH-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cells assessed as inhibition of S1P-induced [35S]GTPgamma binding
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 342.38, ALogP 2.64, HBA 3, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): CC1=CC(C)=C2C=C3C=CC(CCC(=O)NCCCCCC(=O)NCCCCNC(=O)OCCCn4c(C(=O)CF)c(-c5ccc(C)cc5)c5c(N)ncnc54)=[N+]3[B-](F)(F)C12
InChIKey: DUYBUSXUFJRCHK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of PMA-stimulated RSK2 phosphorylation in HEK293 cells after 1 hr by Western blotting analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 842.77
Compound (SMILES): NCc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1
InChIKey: SFPCNWQWKOUNRT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 367.43, ALogP 2.05, HBA 5, HBD 3, PSA 96.74, QED 0.76
Compound (SMILES): CCN1c2cccc(F)c2C(N)=NC12CCN(C(=O)c1ccc(C#N)cc1)CC2
InChIKey: JKBCHMNUOBCRCN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.45, ALogP 2.88, HBA 5, HBD 1, PSA 85.72, QED 0.85
Compound (SMILES): Cc1cc(N)nc(CCNC(=O)c2ccc(C#N)cc2)c1
InChIKey: QINCZVSBLITNRD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 280.33, ALogP 1.82, HBA 4, HBD 2, PSA 91.8, QED 0.89
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(Cl)ccn2)CC1
InChIKey: YQEYLCGMINXDBN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 283.76, ALogP 2.77, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): NCC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: FUESBOMYALLFNI-VKHMYHEASA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 189.17, ALogP -2.61, HBA 4, HBD 4, PSA 135.51, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: CRBVLNZIEMEQKL-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 562.02, ALogP 2.56, HBA 6, HBD 2, PSA 120.82, QED 0.46
Compound (SMILES): CC(C)S(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: RBNCIMLJUIXWSM-SFTDATJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 561.04, ALogP 3.49, HBA 6, HBD 2, PSA 117.58, QED 0.46
Compound (SMILES): CCOC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: KMCNDTRFTSNMIS-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 526.95, ALogP 3.91, HBA 6, HBD 2, PSA 109.74, QED 0.51
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: NCYNUGBKDQITPZ-FCQUAONHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.49, ALogP 5.16, HBA 3, HBD 1, PSA 54.37, QED 0.62
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1ccc(O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: JJAOLPDGJSXSNW-IZHYLOQSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.55, ALogP 5.95, HBA 3, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNC3CCCCCC3)c2s1
InChIKey: UAGOKWFSTFXQKW-ZDUSSCGKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 322.43, ALogP 2.64, HBA 5, HBD 4, PSA 85.35, QED 0.65
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@H]3OCc3ccccc3)c2s1
InChIKey: QTWVYUJFBIVOHT-BPQIPLTHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 400.5, ALogP 3.06, HBA 6, HBD 4, PSA 94.58, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1
InChIKey: QTWVYUJFBIVOHT-SZMVWBNQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 400.5, ALogP 3.06, HBA 6, HBD 4, PSA 94.58, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-XPKDYRNWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-BJJXKVORSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): Cc1cc2ncn(CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C)c2cc1C
InChIKey: YSZOECXLIFTNLN-IRXDYDNUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 430.51, ALogP 1.59, HBA 6, HBD 3, PSA 130.39, QED 0.46
Compound (SMILES): Cc1nc2ccccc2n1CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: MJSGCNFYDWNMSU-HOTGVXAUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 416.48, ALogP 1.28, HBA 6, HBD 3, PSA 130.39, QED 0.47
Compound (SMILES): CC(C)[C@H](CC(=O)NCCn1c(-c2cccnc2)nc2ccccc21)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: VREGTSHBUZCWED-OALUTQOASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 479.54, ALogP 2.04, HBA 7, HBD 3, PSA 143.28, QED 0.34
Compound (SMILES): Cc1cc2nc(C)n(CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C)c2cc1C
InChIKey: BNIWJQPFFORGLN-ROUUACIJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 444.53, ALogP 1.9, HBA 6, HBD 3, PSA 130.39, QED 0.45
Compound (SMILES): COc1ccc(C(=O)ONC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: MWMGBOYXKWUFNQ-QHCPKHFHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Binding affinity to cathepsin B in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 505.53, ALogP 2.54, HBA 7, HBD 3, PSA 132.06, QED 0.36
Compound (SMILES): Cc1ccc(-c2c(C(=O)CF)n(CCCNCC#N)c3ncnc(N)c23)cc1
InChIKey: CCURGKYXBXHODK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of His6-tagged RSK2 C-terminal domian expressed in Escherichia coli after 30 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.43, ALogP 2.64, HBA 7, HBD 2, PSA 109.62, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: JGWHILNNHLDARR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src S345C mutant by radioactive phosphotransfer assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 290.33, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)(C)C)cc3)c2c1
InChIKey: FNFJNUTXQRGXER-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src S345C mutant by radioactive phosphotransfer assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 346.43, ALogP 4.8, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
InChIKey: DNRUIQGATOOIFC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src S345C mutant by radioactive phosphotransfer assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): C[C@H]1CN=C(N)c2sccc2O1
InChIKey: TUOXPJFCQDMQOX-YFKPBYRVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 182.25, ALogP 1.23, HBA 4, HBD 1, PSA 47.61, QED 0.66
Compound (SMILES): CCC[C@@H]1COc2ccsc2C(N)=N1
InChIKey: JIIBOYBTIWHZFJ-SSDOTTSWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 210.3, ALogP 2.01, HBA 4, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@H](COc2ccc3c(c2)CCNC3)COc2ccsc21
InChIKey: KNTMGBDWWPDXKH-CYBMUJFWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.43, ALogP 1.94, HBA 6, HBD 2, PSA 68.87, QED 0.9