lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNCc2ccccc2C(=O)NCCCCc2ccccc2)cc1
InChIKey: CSXYUJOEZFXVOU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 402.54, ALogP 4.74, HBA 3, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3)c2c1
InChIKey: HJCXAWFZVAQPQN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 34880 nM (pChEMBL 4.460000038146973)
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: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(C[C@@H](O)COc3ccc4sc(C)nc4c3)CC2)cc1
InChIKey: BVJMRSVAMXZATP-HXUWFJFHSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 454.6, ALogP 2.91, HBA 7, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): O=C(NCCCCc1ccc(Cl)c(Cl)c1)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: DLPQNLKXLASOCV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.43, ALogP 5.78, HBA 3, HBD 3, PSA 61.36, QED 0.31
Compound (SMILES): O=C(NCCCOc1ccccc1)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: MJBUJFFOUVIABW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.51, ALogP 3.92, HBA 4, HBD 3, PSA 70.59, QED 0.42
Compound (SMILES): C=CCCOS(N)(=O)=O
InChIKey: SOZUGCPICBSEFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 883 nM (pChEMBL 6.050000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 179.12, ALogP -0.23, HBA 3, HBD 1, PSA 69.39, QED 0.64
Compound (SMILES): Nc1ccc(CCNCc2ccccc2C(=O)NCCCCc2ccccc2)cc1
InChIKey: CIERSNQRXNFDSH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.55, ALogP 4.35, HBA 3, HBD 3, PSA 67.15, QED 0.33
Compound (SMILES): NS(=O)(=O)OCCc1ccccc1
InChIKey: MKGQECWCAKASNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
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: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.58, ALogP 4.04, HBA 5, HBD 2, PSA 91.22, QED 0.58
Compound (SMILES): COc1cc2nc(-c3ccc(C)c(N4CCN(C)CC4)c3)cc(O)c2cc1-c1cnco1
InChIKey: AWHJBWFPASUZFM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.51, ALogP 4.33, HBA 7, HBD 1, PSA 74.86, QED 0.52
Compound (SMILES): O=C(CCC(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1)C1CCN(c2ccc(F)cc2)CC1
InChIKey: GRNIONRZPGYZTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 = 260 nM (pChEMBL 6.579999923706055)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 558.66, ALogP 2.89, HBA 6, HBD 3, PSA 150.49, QED 0.23
Compound (SMILES): COc1cc2nc(-c3ccoc3)cc(O)c2cc1-c1cnco1
InChIKey: FFEHMFPSHIRGAG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 308.29, ALogP 3.86, HBA 6, HBD 1, PSA 81.52, QED 0.62
Compound (SMILES): CN(CCCNC(=O)c1ccccc1CNCCc1ccc(O)cc1)c1ccccc1
InChIKey: QWMPQQRVDYLILT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.55, ALogP 3.98, HBA 4, HBD 3, PSA 64.6, QED 0.41
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1CNCCc1ccc(F)cc1
InChIKey: ZVAZTPZSROSLCH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 404.53, ALogP 4.91, HBA 2, HBD 2, PSA 41.13, QED 0.45
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1CNCCc1ccc(C(F)(F)F)cc1
InChIKey: XZPRSDUDMGYTPI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 454.54, ALogP 5.79, HBA 2, HBD 2, PSA 41.13, QED 0.36
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1CNCc1ccc(O)cc1
InChIKey: YESAYNJVGUKZIO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.51, ALogP 4.43, HBA 3, HBD 3, PSA 61.36, QED 0.45
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: ZMLKTTGOZOAAOW-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.37, ALogP 4.02, HBA 7, HBD 1, PSA 81.79, QED 0.54
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: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.46, ALogP 1.79, HBA 4, HBD 2, PSA 94.46, QED 0.79
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1cc2ccccn2n1
InChIKey: SMIXUQPTRQSJSE-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.27, ALogP 2.81, HBA 5, HBD 1, PSA 67.74, QED 0.54
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccccc1
InChIKey: RIPZCQZTVDNJHQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 434.52, ALogP 0.09, HBA 7, HBD 4, PSA 153.61, QED 0.32
Compound (SMILES): CC[C@@H](C(N)=O)N1CC(CC(C)(C)C)CC1=O
InChIKey: OAWBNDBXEGMTMK-AXDSSHIGSA-N
Target: Synaptic vesicle glycoprotein 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02563
Assay: Displacement of [3H]-2-[4-(3-azidophenyl)-2-oxo-1-pyrrolidinyl]butanamide from SV2A levetiracetam binding site in Sprague-Dawley rat cerebral cortex membranes after 120 mins by liquid scintillation counting method
Measurement: Ki <= 1000 nM (pChEMBL 6)
Descriptors: MW 240.35, ALogP 1.53, HBA 2, HBD 1, PSA 63.4, QED 0.81
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.72, ALogP 6.23, HBA 3, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)C(N3CCOCC3)CC4)cc(O)c2cc1-c1cnco1
InChIKey: KDOVOYNQTDQUFK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.5, ALogP 4.59, HBA 7, HBD 1, PSA 80.85, QED 0.49
Compound (SMILES): COc1cc2nc(-c3ccc(C)c(OCCN4CCOCC4)c3)cc(O)c2cc1-c1cnco1
InChIKey: YFMYSICSPKDVAT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 461.52, ALogP 4.29, HBA 8, HBD 1, PSA 90.08, QED 0.44
Compound (SMILES): CN(Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: CUMDEAXRTCMHIY-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 602.14, ALogP 5.98, HBA 7, HBD 0, PSA 73.02, QED 0.15
Compound (SMILES): CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: RRIPEUYNUDYNBY-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 635.69, ALogP 6.34, HBA 7, HBD 0, PSA 73.02, QED 0.1
Compound (SMILES): CN(Cc1ccc(-c2ccc(Br)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: VBEPMIZGLIJVFT-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 646.59, ALogP 6.09, HBA 7, HBD 0, PSA 73.02, QED 0.14
Compound (SMILES): CC(C)OC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: VDRBTDAIOSZVMK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 498.61, ALogP 1.71, HBA 7, HBD 4, PSA 153.61, QED 0.25
Compound (SMILES): O=C(NCC/C=C/c1ccccc1)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: JNTKRACVKGTMSU-UXBLZVDNSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 400.52, ALogP 4.56, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): CCO.CNc1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1
InChIKey: DGSWVHULFJLFQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 385.29, ALogP 5.39, HBA 5, HBD 2, PSA 49.84, QED 0.5
Compound (SMILES): O=C(NCC/C=C\c1ccccc1)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: JNTKRACVKGTMSU-POHAHGRESA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 400.52, ALogP 4.56, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)ncn2-c1ccccc1
InChIKey: YXIZJJZDLDWOFR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.26, ALogP 2.12, HBA 3, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CCCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIKey: XIPQFCXPLZSTSK-GJZGRUSLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 338.45, ALogP 1.64, HBA 4, HBD 2, PSA 94.46, QED 0.7
Compound (SMILES): O=C(O)c1cccc(-n2cnc3ccccc32)c1
InChIKey: JGRMSAIUGUVHHM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
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: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 442.56, ALogP 2.59, HBA 5, HBD 2, PSA 103.69, QED 0.61
Compound (SMILES): CC(=O)SC(C)C(=O)N(C1CCCC1)C(C)(C)C(=O)O
InChIKey: RHBJOIAXXXIYJA-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of the activity of rabbit lung Angiotensin I converting enzyme
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 301.41, ALogP 2.29, HBA 4, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): Cc1nc(-c2cc3ccc(O)cc3oc2=O)cs1
InChIKey: MGKNXGCKSSSBOT-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 259.29, ALogP 2.93, HBA 5, HBD 1, PSA 63.33, QED 0.68
Compound (SMILES): CCCCCC1CC(=O)N(C(CC)C(N)=O)C1
InChIKey: WGBKFDDNOXHFGE-UHFFFAOYSA-N
Target: Synaptic vesicle glycoprotein 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02563
Assay: Displacement of [3H]-2-[4-(3-azidophenyl)-2-oxo-1-pyrrolidinyl]butanamide from SV2A levetiracetam binding site in Sprague-Dawley rat cerebral cortex membranes after 120 mins by liquid scintillation counting method
Measurement: Ki <= 1000 nM (pChEMBL 6)
Descriptors: MW 240.35, ALogP 1.68, HBA 2, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCCCC2)cc1
InChIKey: UHXFBNSWVMZPBK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
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): CC[C@@H](C(N)=O)N1C[C@H](CI)CC1=O
InChIKey: MUAFOMJSWIWBTJ-BQBZGAKWSA-N
Target: Synaptic vesicle glycoprotein 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02563
Assay: Displacement of [3H]-2-[4-(3-azidophenyl)-2-oxo-1-pyrrolidinyl]butanamide from SV2A levetiracetam binding site in Sprague-Dawley rat cerebral cortex membranes after 120 mins by liquid scintillation counting method
Measurement: Ki <= 1000 nM (pChEMBL 6)
Descriptors: MW 310.14, ALogP 0.53, HBA 2, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCCc3ccncc3)c[nH]2)c2ccccc2)cc1
InChIKey: JYQVOZLMWQPQBZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 452.65, ALogP 6.11, HBA 3, HBD 2, PSA 53.6, QED 0.23
Compound (SMILES): Cc1cccc(Nc2ncnc3c2sc2ccc(N)cc23)c1
InChIKey: OIFDROVQDZHYPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.61, ALogP 5.02, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cccc(Br)c3)ncnc12
InChIKey: JXAMULRNCBZFDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.27, ALogP 5.36, HBA 5, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): COc1cc2nc(-c3cscn3)cc(O)c2cc1-c1cnco1
InChIKey: RAKSNQZFBDNSBW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 325.35, ALogP 3.73, HBA 7, HBD 1, PSA 81.27, QED 0.62
Compound (SMILES): CCNc1cc2sc3c(Nc4cccc(Br)c4)ncnc3c2cc1F.CCO
InChIKey: RBRCYNOKJULJMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
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: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 1 nM (pChEMBL 9)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 349.58, ALogP 5.47, HBA 3, HBD 1, PSA 69.39, QED 0.33
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2c(Nc3cccc(Br)c3)ncnc21
InChIKey: XBYDJMWHBZJNBH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 438.37, ALogP 5.43, HBA 5, HBD 1, PSA 45.98, QED 0.42
Compound (SMILES): CCO.Nc1ccc2sc3c(Nc4ccccc4)ncnc3c2c1
InChIKey: MCRITNGWHKJMEO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 292.37, ALogP 4.17, HBA 5, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): Nc1cccc2ncn(-c3ccccc3)c12
InChIKey: IHNWNZWGLNJHAZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
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): COc1cc2nc(-c3cccs3)cc(O)c2cc1-c1cnco1
InChIKey: VPRLXVRWQOMMEE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 324.36, ALogP 4.33, HBA 6, HBD 1, PSA 68.38, QED 0.61
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(I)cc12
InChIKey: CLZXCWTYHJAVPT-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 539.19, ALogP 4.23, HBA 3, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): Oc1ccccc1-n1cnc2ccccc21
InChIKey: CVPOWJXYMCMMPD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
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): O=Cc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: CVLRLLPCDQDBIQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 222.25, ALogP 2.84, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): O=C(NCCC#Cc1ccccc1)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: NKNDIVCLIZOOOU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.51, ALogP 3.9, HBA 3, HBD 3, PSA 61.36, QED 0.4
Compound (SMILES): Nc1ccc(-n2cnc3ccccc32)cc1
InChIKey: DWYMPMWWYZEKLQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 43.84, QED 0.63
Compound (SMILES): NC1(C(=O)O)CCc2ccc(N(CCCl)CCCl)cc2C1
InChIKey: YHWFDBWKAOPRRT-UHFFFAOYSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63016
Assay: Inhibition of LAT1-mediated L-[14C]leucine uptake in Sprague-Dawley rat brain by duel-labeled liquid scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.24, ALogP 2.24, HBA 3, HBD 2, PSA 66.56, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCOS(N)(=O)=O
InChIKey: LWZFOZFBJBTTFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 293.47, ALogP 3.91, HBA 3, HBD 1, PSA 69.39, QED 0.49
Compound (SMILES): CCCCCCCCCCCCOS(N)(=O)=O
InChIKey: OVRAJXDKACOAAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 265.42, ALogP 3.13, HBA 3, HBD 1, PSA 69.39, QED 0.55
Compound (SMILES): CCCCCCCCCCCOS(N)(=O)=O
InChIKey: FAIOZMGDFBHCOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 251.39, ALogP 2.74, HBA 3, HBD 1, PSA 69.39, QED 0.57
Compound (SMILES): Cn1c2ccccc2c2c(Nc3cccc(Br)c3)ncnc21
InChIKey: CNNGEQBPRIKBIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 353.22, ALogP 4.63, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): Brc1cccc(Nc2[nH]cnc3nc4ccccc4c2-3)c1
InChIKey: MHRKNNUUCCNFPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 339.2, ALogP 4.57, HBA 3, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): NS(=O)(=O)OCc1ccccc1
InChIKey: LHKKUYDIFGSCGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 187.22, ALogP 0.41, HBA 3, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): COc1cccc(-n2cnc3ccccc32)c1
InChIKey: GJRZGOJCEUSPLX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Cc1cccc(-n2cnc3ccccc32)c1
InChIKey: RRLPVSYEGFKJMO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): COc1ccccc1-n1cnc2ccccc21
InChIKey: DAJCNEVROANJPB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cccc2ncn(-c3ccccc3)c12
InChIKey: CZLYARMVYSWJEL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
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)c1cccc2ncn(-c3ccccc3)c12
InChIKey: IUUYTHLDDLGBKV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
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): CCN(CC)c1nc2scc(C(C)C)c2c(=O)o1
InChIKey: RYCIORVNRWSZRJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 266.37, ALogP 3.22, HBA 5, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): CCN(CC)c1nc2scc(C)c2c(=O)o1
InChIKey: GDEMQONFUDCKJA-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 238.31, ALogP 2.4, HBA 5, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): N#Cc1ccc(-n2cnc3ccccc32)cc1
InChIKey: XAQRIJONSMHWCJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 219.25, ALogP 2.9, HBA 3, HBD 0, PSA 41.61, QED 0.63
Compound (SMILES): CC(=O)c1ccc(-n2cnc3ccccc32)cc1
InChIKey: QUJQOWRVTLABIP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 236.27, ALogP 3.23, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): Cc1cc(Cl)cc2c(C(=O)OCc3ccc(Cl)c(Cl)c3)cc(-c3ccc(Br)cc3)nc12
InChIKey: VNPWROBHJGLIMQ-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.65, ALogP 8.29, HBA 3, HBD 0, PSA 39.19, QED 0.25
Compound (SMILES): Cc1cc(Cl)cc2c(C(=O)OCc3ccc(-c4ccccc4)cc3)cc(-c3ccc(Br)cc3)nc12
InChIKey: NJLFIHLPSYNLGF-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 542.86, ALogP 8.65, HBA 3, HBD 0, PSA 39.19, QED 0.21
Compound (SMILES): Nc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: RPESUAWYAQFNSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]5-HT (2 nM) binding to 5-HT1A receptor from bovine hippocampus
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 349.4, ALogP 3.65, HBA 3, HBD 1, PSA 32.5, QED 0.86
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccc(Br)cc2)nc2c(C)cc(Cl)cc12
InChIKey: GPPJAYKTCZLBKF-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 537.84, ALogP 6.14, HBA 4, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1CNCCCc1ccc(O)cc1
InChIKey: RKSIDDXPVSIRCB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 416.57, ALogP 4.87, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): O=C(CCC(Oc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)C1CCN(c2ccc(F)cc2)CC1
InChIKey: CKKSTBUHZHMYFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.51, ALogP 6.26, HBA 5, HBD 0, PSA 72.68, QED 0.27
Compound (SMILES): O=C(c1c[nH]cn1)C1CCNCC1
InChIKey: VREWEZFRKMWHEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 179.22, ALogP 0.59, HBA 3, HBD 2, PSA 57.78, QED 0.65