lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: RGOVYLWUIBMPGK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.41, ALogP 3.77, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CCOc1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIKey: XFFVNHMBLAXNOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 308.43, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)O
InChIKey: AFVLVVWMAFSXCK-VMPITWQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 189.17, ALogP 1.38, HBA 3, HBD 2, PSA 81.32, QED 0.54
Compound (SMILES): CNC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: SIXGXRZCYDCNFL-XWHHLFAASA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 578.53, ALogP 1.92, HBA 10, HBD 7, PSA 219.79, QED 0.15
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: ILCZWQUJENBNHZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsome Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 301.31, ALogP 3.06, HBA 5, HBD 0, PSA 71.82, QED 0.53
Compound (SMILES): O=c1c2ccccc2oc2c(Br)ccc(Cn3ccnc3)c12
InChIKey: FSWPWGQUEZXZFV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsome Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.19, ALogP 3.95, HBA 4, HBD 0, PSA 48.03, QED 0.51
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: PEXFKSJDXSBOLP-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS3/4a protease in presence Zn2+
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.41, ALogP 0.5, HBA 7, HBD 6, PSA 213.52, QED 0.19
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c(O)c1
InChIKey: YZOFLYUAQDJWKV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 202.17, ALogP 1.23, HBA 5, HBD 3, PSA 108.27, QED 0.47
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(O)c1O
InChIKey: DWZFIFZYMHNRRV-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 216.2, ALogP 1.54, HBA 5, HBD 2, PSA 97.27, QED 0.58
Compound (SMILES): CS(=O)(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: DKOCZDDCSUQYTF-AGVRXMCOSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.16
Compound (SMILES): C=CCOc1ccc2ccc(=O)oc2c1
InChIKey: KWNHWLBNDYLDEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(Br)c1
InChIKey: NQSWDDBATNLGJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.17, ALogP 2.91, HBA 3, HBD 2, PSA 89.26, QED 0.58
Compound (SMILES): CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AAKDPDFZMNYDLR-XZBKPIIZSA-N
Target: Trehalase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70282
Assay: Inhibition of Glycosidases (trehalase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.35
Compound (SMILES): c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: KLLLJCACIRKBDT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 193.25, ALogP 3.83, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): O=C(N[C@@H]1C2CCC(C2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-YPBHZARMSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): O=C(N[C@@H]1CN2CCC(CC2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-NFQMXDRXSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(Cl)c1
InChIKey: DXLZSIXOWQELJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 382.72, ALogP 2.8, HBA 3, HBD 2, PSA 89.26, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(F)c1
InChIKey: VUNGWWRBVPWOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 366.27, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: ADXHVFSQNHTOFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 376.33, ALogP 1.86, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of sucrase by HPLC
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AORXTDSJOOFVRB-IWSPIJDZSA-N
Target: Alpha-mannosidase 2C1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21139
Assay: Inhibition of soluble Alpha-mannosidase II in rat liver
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 189.25, ALogP -0.82, HBA 4, HBD 3, PSA 63.93, QED 0.54
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2c(=O)n1O
InChIKey: URXMQPMLTVUBON-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.04, ALogP 1.23, HBA 4, HBD 2, PSA 75.09, QED 0.69
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ncn(-c3cccc(Cl)c3Cl)n2)cc1
InChIKey: JQNHXIBBQPRXPC-IBGZPJMESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L in a fluorescence assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.43, ALogP 3.96, HBA 7, HBD 3, PSA 110.17, QED 0.33
Compound (SMILES): CN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UBVOJPDDTVFNFJ-HSUXUTPPSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Inhibition of Glycosidases (lactase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 147.17, ALogP -1.99, HBA 4, HBD 3, PSA 63.93, QED 0.4
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PFYHYHZGDNWFIF-KVTDHHQDSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Glycosidases (isomaltase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-UOWFLXDJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal acid alpha-glucosidase incubated for 30 mins by fluorescence based spectrophotometry
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ncn(-c3ccccc3Cl)n2)cc1
InChIKey: OXSJNGDTLSLRIV-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S in a fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 484.99, ALogP 3.3, HBA 7, HBD 3, PSA 110.17, QED 0.36
Compound (SMILES): COC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: RZHAEOSLBJVDFX-XWHHLFAASA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 579.51, ALogP 2.35, HBA 11, HBD 6, PSA 216.99, QED 0.17
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)C)cn2)cc1
InChIKey: SEEUCPCGYOYCBH-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S in a fluorescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 426.56, ALogP 3.59, HBA 5, HBD 3, PSA 92.35, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: QFZRIHTWGOJQSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.3, ALogP 1.82, HBA 3, HBD 2, PSA 89.26, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChIKey: MZOPWQKISXCCTP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.39, ALogP 4.42, HBA 3, HBD 1, PSA 67.81, QED 0.78
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3C)n2C)n(CC)c1=O
InChIKey: MOKFNCWYQXNBBY-ZRDIBKRKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2a receptor of rat forebrain membranes (shielded from light)
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 382.46, ALogP 2.73, HBA 7, HBD 0, PSA 71.05, QED 0.68
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3OC)n2C)n(CC)c1=O
InChIKey: CHBQGXAYJRZXCQ-ZRDIBKRKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2a receptor of rat forebrain membranes (shielded from light)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 414.46, ALogP 2.13, HBA 9, HBD 0, PSA 89.51, QED 0.59
Compound (SMILES): Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl
InChIKey: ASCMECNMFUDJPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 227.61, ALogP 0.16, HBA 5, HBD 3, PSA 101.11, QED 0.44
Compound (SMILES): O=c1[nH]c2cc(Cl)c(-n3cnnc3)cc2c(=O)n1O
InChIKey: NROYJBQQKRDBOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.64, ALogP 0.16, HBA 7, HBD 2, PSA 105.8, QED 0.62
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3OC)n2C)n(CC)c1=O
InChIKey: JZBGORFEKBLOPF-ZRDIBKRKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2a receptor of rat forebrain membranes (shielded from light)
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 398.46, ALogP 2.43, HBA 8, HBD 0, PSA 80.28, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: VEJNSCPITNXOAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 398.36, ALogP 1.37, HBA 4, HBD 2, PSA 106.33, QED 0.59
Compound (SMILES): c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: FRPJGTNLZNXQEX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Cellular FLIPR (fluorometric imaging plate reader) assay
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 293.37, ALogP 2.28, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(=O)n1O
InChIKey: IMEHGFVLYXZUAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.59, ALogP 0.49, HBA 6, HBD 2, PSA 118.23, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1
InChIKey: HFBOFILREKLDAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 531.51, ALogP 2.66, HBA 5, HBD 3, PSA 135.43, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1
InChIKey: WDPUKCRMRKFUHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 517.48, ALogP 2.62, HBA 5, HBD 3, PSA 135.43, QED 0.33
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2c(F)c(F)cc(F)c2F)s1
InChIKey: WIPFLAIFCHZLJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 356.28, ALogP 0.99, HBA 6, HBD 2, PSA 115.04, QED 0.48
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)OC1CCCCC1
InChIKey: HHVUFQYJOSFTEH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse B16-F10 cells using 7-HRA as substrate preincubated for 60 mins followed by substrate addition measured every 2.5 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 19790 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.38, ALogP 5.23, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: SYBRGUHLESAOBM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats was determined
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 537.71, ALogP 6.39, HBA 8, HBD 1, PSA 100.39, QED 0.19
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2ccccc2)c1
InChIKey: KGKDDSYRBQOMLE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membrane
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 295.38, ALogP 4.77, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(C(F)(F)F)cc21
InChIKey: HMGZRIYJGAGANE-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell line
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 262.25, ALogP 2.55, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CCSc1cc2c(cc1F)CCN2C[C@H](C)N
InChIKey: KAWSTPLVSKOAGD-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell line
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 254.37, ALogP 2.65, HBA 3, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): C[C@H](N)CN1CCc2ccc3c(c21)CCCO3
InChIKey: LCJLJRDYLZEDEL-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell line
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 232.33, ALogP 1.72, HBA 3, HBD 1, PSA 38.49, QED 0.84
Compound (SMILES): Cc1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIKey: KGLKDEULNFYNPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 278.4, ALogP 3.39, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21
InChIKey: XJJZQXUGLLXTHO-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): C[C@H](N)CN1CCc2ccc3c(c21)CCO3
InChIKey: OBQZQQHWYDPMDY-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell line
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 218.3, ALogP 1.33, HBA 3, HBD 1, PSA 38.49, QED 0.81
Compound (SMILES): CCOc1ccccc1-c1cc(Cl)cc2c1N1CCNCCC1C2
InChIKey: MWDZHASMPATZME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 342.87, ALogP 4.13, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): FC(F)(F)c1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIKey: TVGKTMDQLDJGTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 332.37, ALogP 4.1, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): C=CCc1c(OC)ccc2ccc(=O)oc12
InChIKey: GSJJPFOIZRCDPP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 216.24, ALogP 2.53, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl
InChIKey: VNQURRWYKFZKJZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Binding affinity to recombinant human CaMK2alpha 6x hub domain (345 to 475 residues) Trp403 residue assessed as inhibition of intrinsic tryptophan fluorescence by Trp flip assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 312.15, ALogP 4.07, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): O=C(N[C@@H]1COCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: FYHDYXSOJZTOJN-XMSQKQJNSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 551.5, ALogP 2.57, HBA 10, HBD 6, PSA 199.92, QED 0.19
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2ncn(C(C)C)c2n1
InChIKey: HNDBWQVNHAAPRA-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(=O)n1O
InChIKey: CRTPJJNXJPKDEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 212.59, ALogP 0.58, HBA 4, HBD 2, PSA 75.09, QED 0.63
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Concentration that causes 50% inhibition of mammalian alpha-glucosidase (lysosomal) was determined in rat liver
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1
InChIKey: SXNUNNAPZNTPQV-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: In vitro inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) extracted from rat plasma
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 235.33, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.79
Compound (SMILES): CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(CC)cc2F)cc1F
InChIKey: YMJWWFSMUSMMFX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 701.8, ALogP 6.55, HBA 7, HBD 3, PSA 139.26, QED 0.14
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)cc3)n2C)n(CCC)c1=O
InChIKey: YADAAFDDAMXDEJ-FMIVXFBMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2a receptor of rat forebrain membranes (shielded from light)
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 382.46, ALogP 2.9, HBA 7, HBD 0, PSA 71.05, QED 0.63
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: JGUZGNYPMHHYRK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: GONBGRAZGKAXAL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 649.75, ALogP 5.56, HBA 8, HBD 3, PSA 148.49, QED 0.19
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.O=S(=O)(O)O
InChIKey: NVGOUBIJVPSVSL-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 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): O=C(O)C1=CCCNC1
InChIKey: QTDZOWFRBNTPQR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)[C@@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-RXMQYKEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CC(=O)N(C)C(C)C#CCN1CCCC1
InChIKey: VHYUYQHTMPWAPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 208.3, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: WWJHRSCUAQPFQO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Compound was tested for inhibiting [3H]N-Methyl-scopolamine Binding to Muscarinic acetylcholine receptor M4 in NG 108-15 Cell
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)C1CCCCC1
InChIKey: LUHJAOVICRNTRC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 291.41, ALogP 2.19, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OCCC4CC4)cc3F)c(=O)c2c1
InChIKey: NPBJGLQTLJRBIP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 635.72, ALogP 5.17, HBA 8, HBD 3, PSA 148.49, QED 0.21
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: COFPUUSXDAODDA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 691.83, ALogP 6.68, HBA 8, HBD 2, PSA 139.7, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)c(F)c1
InChIKey: YZRHNUCZSNUXFT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 679.81, ALogP 6.68, HBA 8, HBD 2, PSA 139.7, QED 0.15
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN2CCOCC2)cc1
InChIKey: RGTVFBJQARSWHO-IZLXSDGUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against matrix metalloprotease-3
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 543.75, ALogP 4.09, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: YPLGVMIJHPJLRA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.43, ALogP 3.07, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): C[N+]1(C)CCC2(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2.[I-]
InChIKey: FBPHTHKZWFXRBN-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluation of antagonistic affinity against muscarinic receptor (M2) in guinea pig left atria
Measurement: Kd = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 338.43, ALogP 3.07, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): CCCCC(CC(=O)NO)[S+]([O-])c1ccccc1
InChIKey: SQIUCETXNXHTSW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 269.37, ALogP 2.25, HBA 3, HBD 2, PSA 72.39, QED 0.45
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC
InChIKey: DCSUBABJRXZOMT-RBBKRZOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel assessed as prolongation of QT interval by patch clamp method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: BNIJJJRESBVRNB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza virus neuraminidase
Measurement: IC50 = 47995.44 nM (pChEMBL 4.320000171661377)
Descriptors: MW 350.42, ALogP 1.84, HBA 5, HBD 4, PSA 110.1, QED 0.57
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
InChIKey: PWDGTQXZLNDOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VB
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 320.38, ALogP -0.01, HBA 7, HBD 2, PSA 132.11, QED 0.81
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1
InChIKey: ULSUXBXHSYSGDT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC
InChIKey: DOFJNFPSMUCECH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.37, ALogP 3.21, HBA 8, HBD 1, PSA 96.59, QED 0.69
Compound (SMILES): Cc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LNKVMRUZWGLRSF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 651.76, ALogP 5.89, HBA 8, HBD 2, PSA 139.7, QED 0.22
Compound (SMILES): Cc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LEMPHOJARYISJD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 637.73, ALogP 5.55, HBA 8, HBD 3, PSA 148.49, QED 0.21
Compound (SMILES): CCc1nc2ccc(NC(=O)c3ccccn3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: ARHOSTGQGGKVFS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 671.75, ALogP 5.92, HBA 9, HBD 2, PSA 149.35, QED 0.18
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3ccc(NC(=O)N4CCOCC4)cc3c2=O)c(F)c1
InChIKey: GDHDKBHKLQDVFR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 665.74, ALogP 4.89, HBA 9, HBD 2, PSA 148.93, QED 0.23
Compound (SMILES): Cc1ccc(CCC[C@H](CP(=O)(O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: PNOAVGXEWQIVLB-IZLXSDGUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 542.66, ALogP 4.93, HBA 3, HBD 4, PSA 115.73, QED 0.25
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: DDCUEFRQMQCTOM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 693.84, ALogP 6.93, HBA 8, HBD 2, PSA 139.7, QED 0.15
Compound (SMILES): CCCc1nc2ccc(NC(=O)N3CCOCC3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: WXGFWVAZGIOWBV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 693.8, ALogP 5.53, HBA 9, HBD 2, PSA 148.93, QED 0.21
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3ccc4nonc4c3)n2)cc1
InChIKey: IALXIRPKVRUJQO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human Phosphodiesterase 2 from peripheral blood mononuclear cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.35, ALogP 4.2, HBA 6, HBD 1, PSA 102, QED 0.51
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: JKNOYWVMHPMBEL-UNXLUWIOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.23, ALogP 0.97, HBA 7, HBD 4, PSA 158.08, QED 0.35
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: RGVQQWBCJAHMTA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 663.77, ALogP 5.9, HBA 8, HBD 2, PSA 139.7, QED 0.2
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1O
InChIKey: NFSSFGJGSUAWLF-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCNC(=N)N)C1CCC(N(CCc2c[nH]c3ccccc23)C(C)=O)CC1
InChIKey: WFOFJUYRBUEJBI-ARDYHYPTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Binding affinity towards mouse Melanocortin 1 receptor (mMC1R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 601.8, ALogP 3.71, HBA 4, HBD 5, PSA 147.41, QED 0.11
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: QTNUWEKKZHSUQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 371.35, ALogP 4.57, HBA 5, HBD 1, PSA 106.22, QED 0.42
Compound (SMILES): NC[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-FIRDEBMASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibitory concentration against recombinant human Protein kinase C delta isozyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): O=C(N[C@@H]1CC(C(=O)C(F)(F)F)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: KLTAXINXABHYMC-XBDPRNKDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibitory concentration against recombinant human Protein kinase C delta isozyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 617.49, ALogP 3.3, HBA 10, HBD 6, PSA 207.76, QED 0.16
Compound (SMILES): CC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: CEMBEUHBOHDWPN-CAKTUZRTSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibitory concentration against recombinant human Protein kinase C delta isozyme
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 563.52, ALogP 2.76, HBA 10, HBD 6, PSA 207.76, QED 0.17
Compound (SMILES): CC(C)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: IVGCXWIFBNPPBW-AGQSAPNSSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibitory concentration against recombinant human Protein kinase C delta isozyme
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 563.56, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-JOCHJYFZSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(Cl)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2OC)cc1)C(C)(C)C
InChIKey: VGXYGECPCDQSNI-DINWUYGQSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 613.14, ALogP 6.24, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1O
InChIKey: XVXCSPJSXIUNQJ-SNAWJCMRSA-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 195.17, ALogP 1.65, HBA 4, HBD 1, PSA 72.6, QED 0.59
Compound (SMILES): CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)COCC(C)C)cc1F
InChIKey: DRRPFYALBDCXPZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 665.79, ALogP 5.21, HBA 8, HBD 3, PSA 148.49, QED 0.18
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-QFIPXVFZSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: SUWFXYGOTZTHAF-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat forebrain membranes using N6-[3H]cyclohexyladenosine
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.52, ALogP 2.91, HBA 9, HBD 0, PSA 89.51, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
InChIKey: SETFNECMODOHTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA 12 catalytic domain
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 385.85, ALogP 2.27, HBA 4, HBD 3, PSA 122.12, QED 0.64