lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@](O)([C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5)C(C)(C)C
InChIKey: GGVDQPNQFCSAQQ-DKMGXXMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.63
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IUSZCRDELGBLII-JTTXIWGLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from recombinant human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 487.64, ALogP 4.52, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: QYHVPWDIPSDDCT-QDVRVZIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.61, ALogP 4.35, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CC[C@@](O)(c1ccccc1)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: GFFDOSHSNIMJQO-JGSIVOCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 501.67, ALogP 4.91, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: QYHVPWDIPSDDCT-RNOORVPFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 473.61, ALogP 4.35, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KLULJLHFQXPFIW-QDVRVZIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 471.6, ALogP 4.13, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): Cl.c1cncc(OC[C@H]2CNCCN2c2nc3ncccc3o2)c1
InChIKey: ZWCUBSOPHPGVRD-UTONKHPSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of human alpha4beta2 nAChR expressed in Xenopus oocytes by voltage clamp method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 311.35, ALogP 1.48, HBA 7, HBD 1, PSA 76.31, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N2CCNC[C@@H]2COc2cccnc2)cc1.Cl
InChIKey: GYVJDAOHVCIKJN-XFULWGLBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.4, ALogP 1.97, HBA 5, HBD 2, PSA 75.72, QED 0.87
Compound (SMILES): CC(C)Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: ZCSQLTMELGWEIN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 292.39, ALogP 4.06, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: APPIOIDSLGCBAD-BLSNBFPRSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP and [14C] IPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 393.32, ALogP 2.19, HBA 5, HBD 4, PSA 145.77, QED 0.37
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc(-n3nccn3)c2)n1
InChIKey: NTTIWAXCPUSMSY-JKSUJKDBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.48, ALogP 2.32, HBA 9, HBD 4, PSA 139.43, QED 0.39
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: JZLUCFJMWJDRIK-UONOGXRCSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 389.46, ALogP 3.22, HBA 6, HBD 5, PSA 124.51, QED 0.36
Compound (SMILES): Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4nc[nH]c(=O)c34)cccc12
InChIKey: ZTMATBOBWAXBCV-LSDHHAIUSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 403.49, ALogP 3.53, HBA 6, HBD 5, PSA 124.51, QED 0.35
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3c(Cl)c[nH]c23)n1
InChIKey: KDXHNAAPPFDXHV-UONOGXRCSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 423.91, ALogP 3.88, HBA 6, HBD 5, PSA 124.51, QED 0.34
Compound (SMILES): Cn1ccc2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4nc[nH]c(=O)c34)c21
InChIKey: ZOWLYZDDVZVMPV-LSDHHAIUSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.24, HBA 7, HBD 4, PSA 113.65, QED 0.42
Compound (SMILES): CC[C@@](O)(c1ccccc1)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: GVBLCFZJLSNDQD-JGSIVOCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 499.65, ALogP 4.69, HBA 5, HBD 2, PSA 62.16, QED 0.56
Compound (SMILES): CC[C@](O)([C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5)C(C)(C)C
InChIKey: DCOQKCYIWZVJMA-DKMGXXMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 479.66, ALogP 4.58, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1cccs1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: ZVZIAWYLQBHCMQ-HETHIKCESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 493.67, ALogP 4.59, HBA 6, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)c1ccncc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: XEBPZHOPFBWRJR-GVOMISRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cells
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 488.63, ALogP 3.92, HBA 6, HBD 2, PSA 75.05, QED 0.66
Compound (SMILES): CN1c2ccc(OCc3ccccc3)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: NKKITZOSLYEBJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.49, ALogP 4.89, HBA 3, HBD 1, PSA 48.57, QED 0.52
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: HKHKOTPYNYYBTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.6, ALogP 5.73, HBA 4, HBD 2, PSA 60.6, QED 0.45
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN([C@H]2CC[C@@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-CYFREDJKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN([C@@H]2CC[C@@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-YADARESESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCC1C(=O)N(C2CCN([C@H]3CC[C@@H]4CCCc5cccc3c54)CC2)c2ccccc21
InChIKey: VPIVGIRSGLBSJH-LIVGCHIRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.59, ALogP 5.95, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCC1C(=O)N(C2CCN([C@@H]3CC[C@@H]4CCCc5cccc3c54)CC2)c2ccccc21
InChIKey: VPIVGIRSGLBSJH-CDGYUGKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 414.59, ALogP 5.95, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCC1C(=O)N(C2CCN(C3CCCc4ccccc43)CC2)c2ccccc21
InChIKey: AJLIYNOOTFOYSN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 374.53, ALogP 5.07, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCC1C(=O)N(C2CCN(C3CCc4ccccc4C3)CC2)c2ccccc21
InChIKey: PEUSKIKGDTWFQX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 15.13 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.53, ALogP 4.55, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCC1C(=O)N(C2CCN(Cc3cccc4[nH]ccc34)CC2)c2ccccc21
InChIKey: IHHKRBWQSBPVHH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 12.82 nM (pChEMBL 7.889999866485596)
Descriptors: MW 373.5, ALogP 4.67, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): CCC1C(=O)N(C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIKey: HXLPOWDEWXIQLU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.62, ALogP 6.21, HBA 2, HBD 0, PSA 23.55, QED 0.44
Compound (SMILES): CCC1C(=O)N(C2CCN(C(C)CC(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIKey: GUACBINATKIUOJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 4171 nM (pChEMBL 5.380000114440918)
Descriptors: MW 452.64, ALogP 6.6, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): CCC1C(=O)N(C2CCN(CCCc3ccccc3)CC2)c2ccccc21
InChIKey: DXLZFZXCXBEHHP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 467.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 362.52, ALogP 4.62, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCC1C(=O)N(C2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: GFNNCQAQIGNTNV-DHZHZOJOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 360.5, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCC1C(=O)N(C2CCN(CCCCc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21
InChIKey: ATGGZTWGPMWHPU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 6.68, HBA 2, HBD 0, PSA 23.55, QED 0.36
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(N)c3c2)c1
InChIKey: ZCFWCGFNEWHTRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 246.27, ALogP 2.75, HBA 4, HBD 1, PSA 75.59, QED 0.72
Compound (SMILES): Nc1ncnc2ccc(-c3ccnc(F)c3)nc12
InChIKey: CLODUYRNZMIONW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human 6His-TEV-SHM-MAP4K4(2 to 328)-GNS expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 75 to 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 241.23, ALogP 1.81, HBA 5, HBD 1, PSA 77.58, QED 0.66
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3[nH]ccc23)n1
InChIKey: JBBNRIFQSNWZOK-XJKSGUPXSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.46, ALogP 3.22, HBA 6, HBD 5, PSA 124.51, QED 0.36
Compound (SMILES): N[C@H]1COCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: LZAOAQYGUGHFQO-QWHCGFSZSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 391.44, ALogP 2.07, HBA 7, HBD 5, PSA 133.74, QED 0.36
Compound (SMILES): C[C@H](N)CNc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: GVRXIDPSFXZQGC-JTQLQIEISA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 349.4, ALogP 2.3, HBA 6, HBD 5, PSA 124.51, QED 0.38
Compound (SMILES): O=c1[nH]cnc2cc(N[C@@H]3CCCNC3)nc(Nc3cccc4cc[nH]c34)c12
InChIKey: SYCNFZSLURHSBO-CYBMUJFWSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.44, ALogP 2.71, HBA 6, HBD 5, PSA 110.52, QED 0.38
Compound (SMILES): Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4nc[nH]c(=O)c34)cccc12
InChIKey: WCSCGZHKZNEMNJ-UONOGXRCSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 405.46, ALogP 2.38, HBA 7, HBD 5, PSA 133.74, QED 0.35
Compound (SMILES): Cc1nc2cc(N[C@@H]3CCCC[C@@H]3N)nc(Nc3cccc4c(C)c[nH]c34)c2c(=O)[nH]1
InChIKey: PVBNHEXAZQJRCD-JKSUJKDBSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 3.84, HBA 6, HBD 5, PSA 124.51, QED 0.34
Compound (SMILES): Cn1cc2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4cc[nH]c(=O)c34)cccc2n1
InChIKey: UILXYBOXAAJRAE-WMLDXEAASA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.46, ALogP 2.08, HBA 8, HBD 4, PSA 122.88, QED 0.41
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2cc[nH]c(=O)c2c(Nc2cccc3c(Cl)c[nH]c23)n1
InChIKey: DNNZXXBLUGPLSI-JKSUJKDBSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.92, ALogP 4.48, HBA 5, HBD 5, PSA 111.62, QED 0.33
Compound (SMILES): N[C@H]1COCC[C@H]1Nc1cc2cc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: VPFQXVNSENBLHV-LSDHHAIUSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 390.45, ALogP 2.68, HBA 6, HBD 5, PSA 120.85, QED 0.37
Compound (SMILES): Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4cc[nH]c(=O)c34)cccc12
InChIKey: LJRBXGZFMWMQNY-DLBZAZTESA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.5, ALogP 4.14, HBA 5, HBD 5, PSA 111.62, QED 0.35
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: BPECKLWRCAONGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.66, ALogP 5.41, HBA 5, HBD 1, PSA 42.96, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN(C)C)cc1)NCC2
InChIKey: BYRLMUHGBXCVOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 426.6, ALogP 4.63, HBA 5, HBD 1, PSA 42.96, QED 0.5
Compound (SMILES): CCCN(CCC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: QRPYZNBZKALWQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 482.71, ALogP 6.19, HBA 5, HBD 1, PSA 42.96, QED 0.29
Compound (SMILES): CCCCN(CCCC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: FQFUKTCPJFQACE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 510.76, ALogP 6.97, HBA 5, HBD 1, PSA 42.96, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCC3C)cc1)NCC2
InChIKey: AGSNRWKROFLBLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.67, ALogP 5.56, HBA 5, HBD 1, PSA 42.96, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCCC3C)cc1)NCC2
InChIKey: FINWRTHNMLWWST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 480.69, ALogP 5.95, HBA 5, HBD 1, PSA 42.96, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCCC3)cc1)NCC2
InChIKey: XIKIQDHFFVIHEZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 466.67, ALogP 5.56, HBA 5, HBD 1, PSA 42.96, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCC3)cc1)NCC2
InChIKey: QSASVTHZZTZXAN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 452.64, ALogP 5.17, HBA 5, HBD 1, PSA 42.96, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCC(O)CC3)cc1)NCC2
InChIKey: SWHJODKSCKXUAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 482.67, ALogP 4.53, HBA 6, HBD 2, PSA 63.19, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCOCC3)cc1)NCC2
InChIKey: CGEXLUGJCRHUDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 35480 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.64, ALogP 4.4, HBA 6, HBD 1, PSA 52.19, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCC(O)(Cc4ccccc4)CC3)cc1)NCC2
InChIKey: MQRDMBHMFXHDQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 39630 nM (pChEMBL 4.400000095367432)
Descriptors: MW 572.79, ALogP 6.14, HBA 6, HBD 2, PSA 63.19, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCN(c4ccccc4)CC3)cc1)NCC2
InChIKey: MJOOYKDRCXTTQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 16330 nM (pChEMBL 4.789999961853027)
Descriptors: MW 543.75, ALogP 5.89, HBA 6, HBD 1, PSA 46.2, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCN(Cc4ccccc4)CC3)cc1)NCC2
InChIKey: IRDZLYUVTZHASS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 557.78, ALogP 5.89, HBA 6, HBD 1, PSA 46.2, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCC(c4ccccc4)CC3)cc1)NCC2
InChIKey: ZZODKRWBFJJHGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 542.76, ALogP 6.95, HBA 5, HBD 1, PSA 42.96, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)n2ccc3cccnc32)c1)NO
InChIKey: OXPJGPURVBXIAP-VOTSOKGWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 343.36, ALogP 1.79, HBA 6, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3)n2c1=O
InChIKey: CHWARCWCRWGSGY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 512.88, ALogP 4.04, HBA 8, HBD 0, PSA 87.08, QED 0.36
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccncc2)c(-c2ccc(Cl)cc2)c2nn(C)c(=O)n21
InChIKey: WQCVKQKJPUHDNW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 526.91, ALogP 4.35, HBA 8, HBD 0, PSA 87.08, QED 0.35
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3)n2c1=O
InChIKey: PEMIFSRCWZWBKB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 526.91, ALogP 4.52, HBA 8, HBD 0, PSA 87.08, QED 0.34
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: JCIBBNGOHWXOKG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 540.93, ALogP 4.83, HBA 8, HBD 0, PSA 87.08, QED 0.32
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3C)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: SKEJACPDEDIHNP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 554.96, ALogP 5.14, HBA 8, HBD 0, PSA 87.08, QED 0.3
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: SBLRGVQPPNSJQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 564.96, ALogP 5.31, HBA 8, HBD 0, PSA 97.98, QED 0.29
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: KYOICGKIVJTIGW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.95, ALogP 4.53, HBA 9, HBD 0, PSA 99.97, QED 0.32
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3F)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: RSYWEFIQLHVGST-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 558.92, ALogP 4.97, HBA 8, HBD 0, PSA 87.08, QED 0.28
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnn(C)c3)c(=O)n(Cc3ccc(C#N)cc3)n2c1=O
InChIKey: UBRBDDDFBPVEQF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 485.94, ALogP 3.32, HBA 9, HBD 0, PSA 102.91, QED 0.38
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(N(C)C)nc3)c(=O)n(Cc3ccc(C#N)cc3)n2c1=O
InChIKey: YIYAOMUUXPETBC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 526.99, ALogP 3.44, HBA 10, HBD 0, PSA 114.11, QED 0.33
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: GIQNFCNDIZCJAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 372.47, ALogP 3.16, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4cnn(C)c4n3)CC[C@H]2C)c1
InChIKey: QPYDPYTYFZJOHM-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.5, ALogP 1.99, HBA 9, HBD 0, PSA 97.86, QED 0.49
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)nn(C)c4n3)CC[C@H]2C)c1
InChIKey: DTNYTXMENRFBHO-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 445.53, ALogP 2.3, HBA 9, HBD 0, PSA 97.86, QED 0.48
Compound (SMILES): Cc1nn(C)c2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)ncc12
InChIKey: YYZZNBPVRFCWEF-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.5, ALogP 1.99, HBA 9, HBD 0, PSA 97.86, QED 0.49
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)coc4n3)CC[C@H]2C)c1
InChIKey: LCOLPIYEEOVJIY-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 431.5, ALogP 3.16, HBA 8, HBD 0, PSA 93.18, QED 0.49
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)c(C)oc4n3)CC[C@H]2C)c1
InChIKey: KAUVENWIKOUYCS-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 445.53, ALogP 3.47, HBA 8, HBD 0, PSA 93.18, QED 0.48
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)csc4n3)CC[C@H]2C)c1
InChIKey: JCHZZFRXFBKQHC-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 447.57, ALogP 3.63, HBA 8, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4c(C)coc4n3)CC[C@H]2C)c1
InChIKey: NKHPEHZRIFYPGM-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.52, ALogP 2.74, HBA 9, HBD 1, PSA 119.2, QED 0.51
Compound (SMILES): Cc1coc2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc(N)c12
InChIKey: ROCGDCJOZCLRBC-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 432.49, ALogP 2.44, HBA 9, HBD 1, PSA 119.2, QED 0.52
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4ccsc4n3)CC[C@H]2C)c1
InChIKey: XOEICXYQCMGMQQ-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.56, ALogP 2.9, HBA 9, HBD 1, PSA 106.06, QED 0.51
Compound (SMILES): C[C@@H]1CCN(c2nc(N)c3ccsc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: HZJTWMIUOYBHLN-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 434.53, ALogP 2.6, HBA 9, HBD 1, PSA 106.06, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4cc(C)sc4n3)CC[C@H]2C)c1
InChIKey: JNJOBZPIHMXOSP-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 462.58, ALogP 3.21, HBA 9, HBD 1, PSA 106.06, QED 0.5
Compound (SMILES): Cc1cc2c(N)nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc2s1
InChIKey: ZKAWQNXBSWWWNG-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.56, ALogP 2.9, HBA 9, HBD 1, PSA 106.06, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4c(C)csc4n3)CC[C@H]2C)c1
InChIKey: LLMHHQJUBHBUPE-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 462.58, ALogP 3.21, HBA 9, HBD 1, PSA 106.06, QED 0.5
Compound (SMILES): Cc1csc2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc(N)c12
InChIKey: LSRYXWRLTUFERQ-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.56, ALogP 2.9, HBA 9, HBD 1, PSA 106.06, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1
InChIKey: AFUSGLDYQSDIEU-NQIIRXRSSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as inhibition constant
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 450.56, ALogP 2.9, HBA 6, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1cc2cc(Cl)ccc2[nH]1
InChIKey: SGTICZUBRHDIMI-QKDODKLFSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 665.1, ALogP 2.73, HBA 7, HBD 6, PSA 203.99, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)c1cccc(=S)n1O)C(=O)O
InChIKey: CGTALJWGXQTLPE-RXMQYKEDSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluorogenic acetylated peptide substrate by fluorometric assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 242.26, ALogP 0.66, HBA 5, HBD 3, PSA 91.56, QED 0.53
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc(=S)n1O
InChIKey: MUTGTTZIVAJIJK-GFCCVEGCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac) fluorogenic acetylated peptide substrate by fluorometric assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 304.33, ALogP 2.01, HBA 5, HBD 3, PSA 91.56, QED 0.59
Compound (SMILES): CCCCCCOc1ccc2c(c1)C(CCNC(C)=O)CCO2
InChIKey: BXWHWWURZHTYJL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to MT2 receptor (unknown origin) expressed in HEK cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 319.45, ALogP 4.04, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)no1
InChIKey: DXEATJQGQHDURZ-DEDYPNTBSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at EPAC1 (unknown origin) assessed as cAMP-induced guanine nucleotide exchange factor activity
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 330.78, ALogP 3.8, HBA 6, HBD 1, PSA 91.28, QED 0.52
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIKey: BQFHTVUWPJXLOW-VQTJNVASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated 10 mins in presence of NADPH by solid phase extraction mass spectrometry analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.41, ALogP 3.58, HBA 6, HBD 2, PSA 113.39, QED 0.7
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1cc([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c(F)cn1
InChIKey: VAFUDQUXHDFJQT-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain using FRET substrate with BACE-cleavable sequence
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.4, ALogP 2.97, HBA 7, HBD 2, PSA 126.28, QED 0.69
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)n1
InChIKey: MTNQDQUYJFDVLS-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain using FRET substrate with BACE-cleavable sequence
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.4, ALogP 2.97, HBA 7, HBD 2, PSA 126.28, QED 0.69
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cccc2C(N)=N1
InChIKey: FZFJUKOAGOAQFB-NRFANRHFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 388.41, ALogP 2.78, HBA 6, HBD 2, PSA 109.09, QED 0.72
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(C)c1F
InChIKey: LKDWXLBCDHUZRF-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.4, ALogP 1.33, HBA 7, HBD 1, PSA 96.94, QED 0.8
Compound (SMILES): O=c1c2c(Nc3ccc(I)cc3F)cncc2cnn1C[C@H](O)CO
InChIKey: MXABEVYDQHVOES-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human A549 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 456.21, ALogP 1.63, HBA 7, HBD 3, PSA 100.27, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: SHVRAFGUKKOKIO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin) using 0.75 uM of ATP as substrate by AlphaScreen assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: FDBYIYFVSAHJLY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.23, ALogP 2.1, HBA 8, HBD 2, PSA 146.52, QED 0.64
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: IPQVHKNNVQDDIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.52, ALogP 1.07, HBA 9, HBD 0, PSA 106.34, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: PKFKDKFVTUQROS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.5, ALogP 0.73, HBA 9, HBD 1, PSA 115.13, QED 0.65
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: XWGMUVNKTWJMLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.48, ALogP 1.15, HBA 9, HBD 0, PSA 112.33, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: ALRLDERWXNXYAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.51, ALogP 2.31, HBA 8, HBD 0, PSA 103.1, QED 0.63
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: GGYXTPXLKRXQEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.48, ALogP 1.92, HBA 8, HBD 0, PSA 103.1, QED 0.64
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: QZCILLNIARLUIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.52, ALogP 1.12, HBA 9, HBD 1, PSA 115.13, QED 0.64
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCN)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: JJYNPGHQGVEEBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.46, ALogP 0.37, HBA 9, HBD 2, PSA 137.91, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: QUEUNRRRUROGBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.55, ALogP 0.74, HBA 10, HBD 1, PSA 124.36, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: AGPXNGZWLCRYJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 0.4, HBA 9, HBD 2, PSA 132.12, QED 0.59
Compound (SMILES): Cc1nn(C)c2nnc(S(C)(=O)=O)nc12
InChIKey: VSPGUBFMZHURBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 227.25, ALogP -0.53, HBA 7, HBD 0, PSA 90.63, QED 0.65
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccccc3)nc12
InChIKey: LBOQXFNECWMQQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 240.27, ALogP 1.81, HBA 6, HBD 1, PSA 68.52, QED 0.74