lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-n2cnc3cccnc32)cc1
InChIKey: AGQWNWPWJSILEU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(-n2cnc3ccccc32)cc1
InChIKey: FLQZDRHGMHQDHM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.23, ALogP 2.93, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)Cc1ccc(Cl)c(Cl)c1
InChIKey: RZVRIXXIHBUGHA-YJBOKZPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.36, ALogP 3, HBA 4, HBD 2, PSA 94.46, QED 0.68
Compound (SMILES): Clc1ccc2ncn(-c3ccccc3)c2c1
InChIKey: SWMBNKSGZGEGRY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 228.68, ALogP 3.68, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccccc1-n1cnc2ccccc21
InChIKey: BDWWFKRQAASYHR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.23, ALogP 2.93, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): NC(=O)c1ccccc1-n1cnc2ccccc21
InChIKey: SPSMKSLIWNNIJD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.26, ALogP 2.12, HBA 3, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CCOC(=O)c1ccccc1-n1cnc2ccccc21
InChIKey: ODBNXMBOFPJZDG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.3, ALogP 3.2, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): CCOC(=O)c1cc2ccc(O)cc2oc1=O
InChIKey: IETDBZQIWIJQJG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 234.21, ALogP 1.68, HBA 5, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): CC(=O)c1cc2ccc(O)cc2oc1=O
InChIKey: BRQZHMHHZLRXOO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)cc1
InChIKey: COQSTSHBKJCQJR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 442.59, ALogP 2.43, HBA 4, HBD 3, PSA 116.35, QED 0.45
Compound (SMILES): CC1CCN(C(=O)C(N)Cc2cccc(C(=N)N)c2)CC1
InChIKey: QSZYNZWMQLIZPV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 288.39, ALogP 1.1, HBA 3, HBD 3, PSA 96.2, QED 0.57
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCc3c[nH]cn3)c[nH]2)c2ccccc2)cc1
InChIKey: IZMLYGSWTATOPU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Tested for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 413.57, ALogP 4.66, HBA 3, HBD 3, PSA 69.39, QED 0.3
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCc3c[nH]cn3)c[nH]2)c2ccccc2)cc1
InChIKey: DBKIPTDCISZMBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Tested for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 427.6, ALogP 5.05, HBA 3, HBD 3, PSA 69.39, QED 0.26
Compound (SMILES): COC(=O)c1cccc2ncn(-c3ccccc3)c12
InChIKey: PYWIUZANPKGSGR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.27, ALogP 2.81, HBA 4, HBD 0, PSA 44.12, QED 0.66
Compound (SMILES): O=C(O)c1cccc2ncn(-c3ccccc3)c12
InChIKey: HJEGNXYOBBGSSL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.25, ALogP 2.72, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): Cc1ccc(-n2cnc3ccccc32)cc1
InChIKey: QAUXXFCYXISFRJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): c1cncc(-n2cnc3ccccc32)c1
InChIKey: KJBHWIMSQSVPME-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): NC(=O)c1ccc(-n2cnc3ccccc32)cc1
InChIKey: NABMFKHQADUPDB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.26, ALogP 2.12, HBA 3, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: SAJDFWBRNFJSFM-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 420.51, ALogP 2.28, HBA 4, HBD 2, PSA 94.46, QED 0.69
Compound (SMILES): CCCCCCCCCCOS(N)(=O)=O
InChIKey: JBKMRMOTMJVNML-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 237.36, ALogP 2.35, HBA 3, HBD 1, PSA 69.39, QED 0.59
Compound (SMILES): c1ccc(C2=Nc3ccccc3NCC2)cc1
InChIKey: UWSMNBPALLFTAQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.29, ALogP 3.62, HBA 2, HBD 1, PSA 24.39, QED 0.78
Compound (SMILES): CCOC(=O)c1cccc(-n2cnc3ccccc32)c1
InChIKey: MDQZYXFGOFYIJS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.3, ALogP 3.2, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): NC(=S)c1cc2ccc(O)cc2oc1=O
InChIKey: QRYYSXMCHMIEIJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 221.24, ALogP 1.13, HBA 4, HBD 2, PSA 76.46, QED 0.56
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NC(=O)OC(C)(C)C)CC1
InChIKey: YFSVEQAACJQEOL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 388.51, ALogP 2.66, HBA 4, HBD 3, PSA 108.51, QED 0.53
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnccn1
InChIKey: KJBLPNOQECKMKW-RTWAWAEBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 435.53, ALogP 2.77, HBA 6, HBD 2, PSA 117, QED 0.59
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TZXSXJCZYMAPTN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 536.65, ALogP 2.82, HBA 6, HBD 3, PSA 142.65, QED 0.22
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCCC(C(=O)NCc3ccccc3)C2)c(C(C)C)c1
InChIKey: UMLDLWMDFVEGKD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 675.94, ALogP 5.42, HBA 6, HBD 4, PSA 147.62, QED 0.18
Compound (SMILES): CCN(CC)c1nc2sc(C(N)=O)c(C)c2c(=O)o1
InChIKey: IBNVKZPFJZTZCA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 281.34, ALogP 1.5, HBA 6, HBD 1, PSA 89.43, QED 0.92
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)CCCCC3
InChIKey: FLJCWPYGBFRLKQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 292.4, ALogP 3.36, HBA 5, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): CCN(CC)c1nc2sc3ccccc3c2c(=O)o1
InChIKey: VBBIMBAKXRTSNG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 274.35, ALogP 3.25, HBA 5, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3cccnc3)c[nH]2)c2ccccc2)cc1
InChIKey: BYIKGUJPJAOQIC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in endothelium-Denuded rings of guinea pig Aorta
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.57, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): c1ccc(-n2ccc3ccccc32)cc1
InChIKey: YBFCBQMICVOSRW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 193.25, ALogP 3.63, HBA 1, HBD 0, PSA 4.93, QED 0.56
Compound (SMILES): O=C(O)c1cccc2c1ncn2-c1ccccc1
InChIKey: NHFKGMARTXZVJH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.25, ALogP 2.72, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): COc1ccc(OC(CCC(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIKey: UEZYAUDEJBRRAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 447.55, ALogP 6.22, HBA 4, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): N#Cc1cc2ccc(O)cc2oc1=O
InChIKey: IJQYTHQDUDCJEQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibitory activity against tautomerase macrophage migration inhibitory factor (MIF)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 187.15, ALogP 1.37, HBA 4, HBD 1, PSA 74.23, QED 0.63
Compound (SMILES): NCC1CC1c1c[nH]cn1
InChIKey: LMFNLINKCDGRTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 137.19, ALogP 0.47, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): NC(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: FCNOYFKCLVAMSK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 523.66, ALogP 1.77, HBA 6, HBD 4, PSA 147.62, QED 0.31
Compound (SMILES): CCCc1nc(-c2cc(N)ccn2)c(-c2ccccc2C)s1
InChIKey: RVIDGZASLPEQDJ-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: Compound was evaluated for its ability to inhibit K+-stimulated ATPase activity
Measurement: Ki = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 309.44, ALogP 4.72, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCBr
InChIKey: NBDQDRSEYYQZOF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 492.2, ALogP 4.19, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): N#Cc1ccccc1-n1cnc2ccccc21
InChIKey: OENXQLAWUPRDQB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.25, ALogP 2.9, HBA 3, HBD 0, PSA 41.61, QED 0.63
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: DIUDRONPOGVOHE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Tested for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 424.59, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.3
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1
InChIKey: IAGDKMMVEZAZLT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 470.64, ALogP 3.04, HBA 4, HBD 3, PSA 116.35, QED 0.43
Compound (SMILES): Clc1cccc2c1ncn2-c1ccccc1
InChIKey: FXQWLNIXEMEVKT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 228.68, ALogP 3.68, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): NC1(C(=O)O)CCc2c(cccc2N(CCCl)CCCl)C1
InChIKey: BQMOYVNGDYIKHN-UHFFFAOYSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63016
Assay: Binding affinity to LAT1 in rat brain
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.24, ALogP 2.24, HBA 3, HBD 2, PSA 66.56, QED 0.78
Compound (SMILES): N#C[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
InChIKey: RPEOGYHALGWHII-VQTJNVASSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 398.51, ALogP 2.75, HBA 4, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): N#C[C@H](COCc1ccccc1Cl)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: QQJHRFZQPHUNST-IRLDBZIGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.01, ALogP 3.25, HBA 5, HBD 2, PSA 103.69, QED 0.57
Compound (SMILES): NS(=O)(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: FMJJMIUNXZQQCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.33, ALogP 2.02, HBA 3, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): Nc1ccc2ncn(-c3ccccc3)c2c1
InChIKey: QDAPSNHOGORDJA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 43.84, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2ncn(-c3ccccc3)c2c1
InChIKey: SZILZCFXXPCKCB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 239.23, ALogP 2.93, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): NC(=O)c1ccc2ncn(-c3ccccc3)c2c1
InChIKey: WQIOVRLURNCBDL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.26, ALogP 2.12, HBA 3, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CC(=O)c1ccccc1-n1cnc2ccccc21
InChIKey: YWXGJMQPRTYVFU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.27, ALogP 3.23, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): Nc1ccccc1-n1cnc2ccccc21
InChIKey: VVRSJOPEQZUTBU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 43.84, QED 0.63
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: WCRVDPZNPCPPJZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in endothelium-Denuded rings of guinea pig Aorta
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 410.56, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: SLHYVKBXXGRRAI-OALUTQOASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 386.5, ALogP 2.08, HBA 4, HBD 2, PSA 94.46, QED 0.72
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: ISYZXIQFYBYIKC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Tested for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 452.65, ALogP 6.11, HBA 3, HBD 2, PSA 53.6, QED 0.23
Compound (SMILES): CC(C)OC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF
InChIKey: DNRUKMHRMHWNMH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 459.34, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): Cc1ccccc1COC[C@@H](C#N)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: UNIQZRBPHOJHAG-PKTZIBPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 456.59, ALogP 2.9, HBA 5, HBD 2, PSA 103.69, QED 0.59
Compound (SMILES): NC(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)N)cc3)C2=O)cc1
InChIKey: HCISEPPUWNHOJL-IWGRKNQJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.5, ALogP 3.13, HBA 5, HBD 4, PSA 121.15, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)ncn2-c1ccccc1
InChIKey: VATOEEFYHKVJSC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 252.27, ALogP 2.81, HBA 4, HBD 0, PSA 44.12, QED 0.66
Compound (SMILES): NS(=O)(=O)OCc1ccc(-c2ccccc2)cc1
InChIKey: JSGQIOKOWMFNES-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 263.32, ALogP 2.07, HBA 3, HBD 1, PSA 69.39, QED 0.92
Compound (SMILES): Cc1ccc(COS(N)(=O)=O)cc1
InChIKey: HLXZJWIQXIKPRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 201.25, ALogP 0.72, HBA 3, HBD 1, PSA 69.39, QED 0.78
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3)c2c1
InChIKey: HJCXAWFZVAQPQN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): COc1ccc2ncn(-c3ccccc3)c2c1
InChIKey: DBDPQMUWFPDEFP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccco1
InChIKey: RTOCGWNASWAJDD-RTWAWAEBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 423.51, ALogP 3.57, HBA 5, HBD 2, PSA 104.36, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCCOS(N)(=O)=O
InChIKey: LCZIUXAWQWEEPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 321.53, ALogP 4.69, HBA 3, HBD 1, PSA 69.39, QED 0.42
Compound (SMILES): C[C@]12CCC(OS(N)(=O)=O)CC1=CC(=O)C1C2CC[C@]2(C)C(=O)CCC12
InChIKey: NLZQPPGKBLUUGV-ICZULLLBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.49, ALogP 2.29, HBA 5, HBD 1, PSA 103.53, QED 0.79
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VXCUALOQISCVQB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): C=CCCOS(N)(=O)=O
InChIKey: SOZUGCPICBSEFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 151.19, ALogP -0.22, HBA 3, HBD 1, PSA 69.39, QED 0.45
Compound (SMILES): NS(=O)(=O)OCC(F)(F)F
InChIKey: VJYFIYOHHYIOMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 179.12, ALogP -0.23, HBA 3, HBD 1, PSA 69.39, QED 0.64
Compound (SMILES): NS(=O)(=O)OCCc1ccccc1
InChIKey: MKGQECWCAKASNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 201.25, ALogP 0.45, HBA 3, HBD 1, PSA 69.39, QED 0.77
Compound (SMILES): Cc1ccc2ncn(-c3ccccc3)c2c1
InChIKey: IACHDDMWWGWMGX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1-n1cnc2ccccc21
InChIKey: SSXQFHWSILYDFN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.25, ALogP 2.72, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1
InChIKey: NCYCUZLVAKSGIR-PKTZIBPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 434.54, ALogP 3.38, HBA 5, HBD 2, PSA 104.11, QED 0.6
Compound (SMILES): Clc1ccccc1-n1cnc2ccccc21
InChIKey: KKWAJIZEMVNGCP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 228.68, ALogP 3.68, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): Nc1cccc(-n2cnc3ccccc32)c1
InChIKey: WRFBYSCAYDYAEV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 43.84, QED 0.63
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccs1
InChIKey: KYEBLWCRKMEWQN-RTWAWAEBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 439.58, ALogP 4.04, HBA 5, HBD 2, PSA 91.22, QED 0.58
Compound (SMILES): O=C(CCC(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1)C1CCN(c2ccc(F)cc2)CC1
InChIKey: GRNIONRZPGYZTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.52, ALogP 6.12, HBA 5, HBD 0, PSA 72.68, QED 0.28
Compound (SMILES): CCN(CC)c1nc2sccc2c(=O)o1
InChIKey: WCJBHIWPJAUBKU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 224.28, ALogP 2.1, HBA 5, HBD 0, PSA 46.34, QED 0.8
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIKey: ZBOHPZBQBYFWDK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 558.66, ALogP 2.89, HBA 6, HBD 3, PSA 150.49, QED 0.23
Compound (SMILES): CC(C)(C#N)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: NFVXWBGWPWEOAA-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.46, ALogP 1.79, HBA 4, HBD 2, PSA 94.46, QED 0.79
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccccc1
InChIKey: RIPZCQZTVDNJHQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): COC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: ICXHRWNWXWMBOD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 434.52, ALogP 0.09, HBA 7, HBD 4, PSA 153.61, QED 0.32
Compound (SMILES): C[C@]12CCC(OS(N)(=O)=O)CC1=C[C@@H](O)C1C2CC[C@]2(C)C(=O)CCC12
InChIKey: MNBRJVRSKWOGDJ-RRQYDOHRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.51, ALogP 2.08, HBA 5, HBD 2, PSA 106.69, QED 0.71
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OS(N)(=O)=O)CC[C@]4(C)C3CCC21
InChIKey: QVXJYMLQCGQFAE-IYOIKDFPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.72, ALogP 6.23, HBA 3, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): CC(C)OC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: VDRBTDAIOSZVMK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 498.61, ALogP 1.71, HBA 7, HBD 4, PSA 153.61, QED 0.25
Compound (SMILES): CCO.CNc1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1
InChIKey: DGSWVHULFJLFQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 385.29, ALogP 5.39, HBA 5, HBD 2, PSA 49.84, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)ncn2-c1ccccc1
InChIKey: YXIZJJZDLDWOFR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.23, ALogP 2.93, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): NC(=O)c1ccc2c(c1)ncn2-c1ccccc1
InChIKey: ZUMMCUSTDGKTFE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 2.12, HBA 3, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): O=C(O)c1cccc(-n2cnc3ccccc32)c1
InChIKey: JGRMSAIUGUVHHM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.25, ALogP 2.72, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): Clc1cccc(-n2cnc3ccccc32)c1
InChIKey: PPYWUMHDJBIKTG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.68, ALogP 3.68, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: GTQYRWUVPCAVLH-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 372.47, ALogP 1.69, HBA 4, HBD 2, PSA 94.46, QED 0.76
Compound (SMILES): Cc1ccccc1COC[C@@H](C#N)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1
InChIKey: PRFQOWOHTDLADO-UXHICEINSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 430.55, ALogP 2.37, HBA 5, HBD 2, PSA 103.69, QED 0.66
Compound (SMILES): Cc1ccccc1COC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIKey: GRYWUGBESIFDLU-UXHICEINSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.52, ALogP 1.98, HBA 5, HBD 2, PSA 103.69, QED 0.64
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: KPJQLFLWVFCIAV-YADHBBJMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 442.56, ALogP 2.59, HBA 5, HBD 2, PSA 103.69, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCCCC2)cc1
InChIKey: UHXFBNSWVMZPBK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 430.57, ALogP 1.81, HBA 5, HBD 3, PSA 118.52, QED 0.58
Compound (SMILES): Cc1ccc(OC(CCN2CCc3ccccc3C2)c2ccccc2)cc1
InChIKey: UBADXEPQIYZMTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.5, ALogP 5.56, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): Cc1cccc(Nc2ncnc3c2sc2ccc(N)cc23)c1
InChIKey: OIFDROVQDZHYPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 306.39, ALogP 4.48, HBA 5, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(OC(F)(F)F)cc12
InChIKey: BWQDDNKERUHLMM-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.16, ALogP 5.26, HBA 3, HBD 1, PSA 59.42, QED 0.64
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12
InChIKey: JTOIYLWKTKYNBG-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.06, ALogP 5.13, HBA 2, HBD 1, PSA 50.19, QED 0.64
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12
InChIKey: LCUJVPKQAPUUAQ-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.61, ALogP 5.02, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): CCNc1cc2sc3c(Nc4cccc(Br)c4)ncnc3c2cc1F.CCO
InChIKey: RBRCYNOKJULJMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 417.31, ALogP 5.92, HBA 5, HBD 2, PSA 49.84, QED 0.43
Compound (SMILES): Nc1cc2sc3c(Nc4cccc(Br)c4)ncnc3c2cc1F
InChIKey: GYZDLQGLTSJPMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 389.25, ALogP 5.07, HBA 5, HBD 2, PSA 63.83, QED 0.47
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C(=O)C(C)C
InChIKey: QGYQHGWHZCMPIT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 441.31, ALogP 3.58, HBA 3, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)c1ccccc1
InChIKey: XCZAXNGSRFVDGR-DLBZAZTESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 358.44, ALogP 1.82, HBA 4, HBD 2, PSA 94.46, QED 0.81
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCOS(C)(=O)=O
InChIKey: SHWAZDVCGJVDIW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 507.39, ALogP 2.77, HBA 6, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): Oc1cccc(-n2cnc3ccccc32)c1
InChIKey: JGJWMCIAQBKXCN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCCCCOS(N)(=O)=O
InChIKey: NYVPGHBUIIWTTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.58, ALogP 5.47, HBA 3, HBD 1, PSA 69.39, QED 0.33
Compound (SMILES): Nc1cccc2ncn(-c3ccccc3)c12
InChIKey: IHNWNZWGLNJHAZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 43.84, QED 0.63
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(I)cc12
InChIKey: CLZXCWTYHJAVPT-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.06, ALogP 4.97, HBA 2, HBD 1, PSA 50.19, QED 0.56
Compound (SMILES): COc1cc2nc(-c3ccsc3)cc(O)c2cc1-c1cnco1
InChIKey: DLLZWTUVQOIQHJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH type I
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 324.36, ALogP 4.33, HBA 6, HBD 1, PSA 68.38, QED 0.61
Compound (SMILES): Cc1ccccc1-n1cnc2ccccc21
InChIKey: INTQXBADEIVKGD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCI
InChIKey: VNGILCGXMBJRMD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 8.84 nM (pChEMBL 8.050000190734863)
Descriptors: MW 539.19, ALogP 4.23, HBA 3, HBD 0, PSA 29.54, QED 0.32