lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3ccccc3ncc21
InChIKey: MWAHOZFQKVIXRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K-beta assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.4, ALogP 3.68, HBA 5, HBD 0, PSA 63.61, QED 0.56
Compound (SMILES): Cc1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5ccncc5)cc4c32)cc1
InChIKey: XNBLOPAXLWLHBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K-beta assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 31623 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 4.25, HBA 5, HBD 0, PSA 52.71, QED 0.47
Compound (SMILES): COc1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5ccncc5)cc4c32)cc1
InChIKey: RVRKWOCAZWNINC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K-beta assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 7943 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.42, ALogP 3.95, HBA 6, HBD 0, PSA 61.94, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(C#N)cc23)CCN1c1ccc(C#N)cn1
InChIKey: XGAKLPIDELWBDY-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.53, ALogP 4.07, HBA 7, HBD 0, PSA 92.73, QED 0.47
Compound (SMILES): COc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1
InChIKey: NBGOQUKSSZOVOU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 464.53, ALogP 1.39, HBA 9, HBD 2, PSA 110.61, QED 0.54
Compound (SMILES): Cc1nc(CNC2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)CC2)ccc1C#N
InChIKey: IKUSSXYCSOMLNJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 426.52, ALogP 2.7, HBA 7, HBD 1, PSA 97.74, QED 0.65
Compound (SMILES): Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)CC2)cc1C#N
InChIKey: PNPDBMVLOYDSJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 426.52, ALogP 2.7, HBA 7, HBD 1, PSA 97.74, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)c2ccc(O)c(OC)c2)ccc1O
InChIKey: WGRFGQJWSXSKER-ZZXKWVIFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 transcriptional activity in human HaCaT cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.35, ALogP 2.97, HBA 6, HBD 2, PSA 93.06, QED 0.46
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O
InChIKey: QDPLDWHKADLDOC-UTLPMFLDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 transcriptional activity in human HaCaT cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.64, ALogP 7.2, HBA 5, HBD 3, PSA 87.6, QED 0.26
Compound (SMILES): CC1Cc2c(N)ccc(C(N)=O)c2O1
InChIKey: CDRFUMTWVMQNON-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 192.22, ALogP 0.69, HBA 3, HBD 2, PSA 78.34, QED 0.64
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccccc1)C2=O
InChIKey: BFDGEDXDDHLCNG-LCYFTJDESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 265.27, ALogP 2.4, HBA 3, HBD 1, PSA 69.39, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIKey: BDYPMZDGMHOFCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccc(Cl)cc3)n2)CC1
InChIKey: WWJYDYWCKUZUPY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in gamma-irradiated recombinant CHO cells assessed as inhibition of forskolin/histamine-induced intracellular cAMP accumulation preincubated for 30 mins followed by Eu chelate-labeled cAMP/anti-cAMP mAb addition measured after 1 hr by TR-FRET immunoassay
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 304.79, ALogP 1.53, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccc(Br)cc3)n2)CC1
InChIKey: AOUFPRQIPFCXPL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membrane after 90 mins
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 349.24, ALogP 1.64, HBA 6, HBD 1, PSA 71.17, QED 0.89
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccc(OCCN(C)C)c4)c23)C1=O.Cl
InChIKey: SWGPEOXCVDTUAF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta kinase (unknown origin) by Radioisotope system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 505.63, ALogP 4.67, HBA 9, HBD 1, PSA 87.66, QED 0.35
Compound (SMILES): Nc1ccc([As]2SCCCS2)cc1
InChIKey: WONBTYJJKXSAKA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 273.26
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: JYBQEMYHVMILOJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin)
Measurement: IC50 = 9.28 nM (pChEMBL 8.029999732971191)
Descriptors: MW 707.68, ALogP 6.4, HBA 10, HBD 1, PSA 117.04, QED 0.12
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Br)cc2)ccc1O
InChIKey: VWWJBLDOSAHQNF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.25, ALogP 2.51, HBA 4, HBD 4, PSA 72.72, QED 0.57
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2)ccc1O
InChIKey: PXTHHNZHJUBWKP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.39, ALogP 4.67, HBA 5, HBD 5, PSA 84.75, QED 0.28
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(NCc3ccc4ccccc4c3)cc2)ccc1O
InChIKey: VJLYLTVVZYETOF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 4.52, HBA 5, HBD 5, PSA 84.75, QED 0.23
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(N3CCC(c4ccccc4)CC3)cc2)ccc1O
InChIKey: SEDNZGDHRYJVMY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.59, ALogP 4.13, HBA 5, HBD 4, PSA 75.96, QED 0.37
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(N3CCC(Cc4ccccc4)CC3)cc2)ccc1O
InChIKey: RJLSMWJFQOFTBK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 460.62, ALogP 4.21, HBA 5, HBD 4, PSA 75.96, QED 0.34
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(N3CCN(c4ccccc4)CC3)cc2)ccc1O
InChIKey: GRABPNBVFQHUCW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.58, ALogP 3.08, HBA 6, HBD 4, PSA 79.2, QED 0.38
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(CCNCC(O)c4ccc(O)c(CO)c4)cc3)CC2)cc1
InChIKey: BQJCFOKTLIWDCH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.63, ALogP 3.08, HBA 7, HBD 4, PSA 88.43, QED 0.31
Compound (SMILES): CC(=O)N1CCN(c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)CC1
InChIKey: MKUIFVPLFPZYAW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 1.42, HBA 6, HBD 4, PSA 96.27, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)CC1
InChIKey: MWHVENCCJCTGNP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.64, ALogP 3.08, HBA 6, HBD 5, PSA 105.06, QED 0.26
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc(Oc4ccccc4)cc3)cc2)ccc1O
InChIKey: XIJFQMBTGVIYNA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.57, ALogP 5.29, HBA 6, HBD 5, PSA 93.98, QED 0.19
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc4ccccc4c3)cc2)ccc1O
InChIKey: HCPGXIFXBIUTHG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.53, ALogP 4.65, HBA 5, HBD 5, PSA 84.75, QED 0.25
Compound (SMILES): COc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: DYDZPCGUFFYCPJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 408.5, ALogP 3.5, HBA 6, HBD 5, PSA 93.98, QED 0.33
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3cccc4ccccc34)cc2)ccc1O
InChIKey: CLTBGAMZCOOWSZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 428.53, ALogP 4.65, HBA 5, HBD 5, PSA 84.75, QED 0.25
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc4c(c3)CCC4)cc2)ccc1O
InChIKey: KDMOZVPKQLUQFY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.54, ALogP 3.98, HBA 5, HBD 5, PSA 84.75, QED 0.34
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)ccc1O
InChIKey: HTYBVDQHQFOBFT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.57, ALogP 5.16, HBA 5, HBD 5, PSA 84.75, QED 0.21
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3cccc(-c4ccccc4)c3)cc2)ccc1O
InChIKey: PKTWFFHSTPILMD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.57, ALogP 5.16, HBA 5, HBD 5, PSA 84.75, QED 0.21
Compound (SMILES): COc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1
InChIKey: CJOMMFVMZGNTNI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.6, ALogP 5.17, HBA 6, HBD 5, PSA 93.98, QED 0.19
Compound (SMILES): COc1cccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)c1
InChIKey: GYFAUZMSCNTVFO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.5, ALogP 3.5, HBA 6, HBD 5, PSA 93.98, QED 0.33
Compound (SMILES): CCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: FYXBZOFYWHUPHB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 422.53, ALogP 3.89, HBA 6, HBD 5, PSA 93.98, QED 0.3
Compound (SMILES): CSc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: SAMMCBWSNUJQFF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.57, ALogP 4.22, HBA 6, HBD 5, PSA 84.75, QED 0.25
Compound (SMILES): CC(C)Oc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: RPBPDPNLDMMFDY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.55, ALogP 4.28, HBA 6, HBD 5, PSA 93.98, QED 0.29
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc(O)cc3)cc2)ccc1O
InChIKey: XIVOSKGJDVTUBV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.47, ALogP 3.2, HBA 6, HBD 6, PSA 104.98, QED 0.25
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc(F)cc3)cc2)ccc1O
InChIKey: QLAYVXFMJWOFJT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.46, ALogP 3.63, HBA 5, HBD 5, PSA 84.75, QED 0.36
Compound (SMILES): COC(=O)c1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: IHDUMNORHVLGLK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 3.28, HBA 7, HBD 5, PSA 111.05, QED 0.24
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1
InChIKey: CJOMMFVMZGNTNI-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 receptor in BEAS-2B cells assessed as cAMP accumulation by radioimmunoassay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.6, ALogP 5.17, HBA 6, HBD 5, PSA 93.98, QED 0.19
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1-c1ccccc1
InChIKey: PZCSJBQJENRLHD-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta1 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.6, ALogP 5.25, HBA 6, HBD 5, PSA 102.85, QED 0.1
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
InChIKey: LGFPFBZHAODPHC-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 receptor in guinea pig trachea assessed as slow onset of inhibition of electrically stimulated contraction
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.62, ALogP 5.52, HBA 6, HBD 5, PSA 106.61, QED 0.16
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccccc1)P(=O)(O)O
InChIKey: HVGLTRLVWUDEJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.18, ALogP -0.4, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(Cl)cc1)P(=O)(O)O
InChIKey: JLXXIHBBQZRECY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 365.62, ALogP 0.26, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(Br)cc1)P(=O)(O)O
InChIKey: QKVWIEXPHPPFNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 410.08, ALogP 0.37, HBA 4, HBD 5, PSA 161.23, QED 0.44
Compound (SMILES): O=C(NC(P(=O)(O)O)P(=O)(O)O)c1ccc(Br)cc1
InChIKey: DZEUVTPRJSYTQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.02, ALogP 0.82, HBA 3, HBD 5, PSA 144.16, QED 0.49
Compound (SMILES): O=P(O)(O)C(P(=O)(O)O)S(=O)(=O)c1ccc(Br)cc1
InChIKey: UVNARDNPHQIFFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.06, ALogP 0.86, HBA 4, HBD 4, PSA 149.2, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: ZHULBIHONRXGPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.21, ALogP -0.09, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: JPGBTOAGOAJLCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 361.21, ALogP -0.39, HBA 5, HBD 5, PSA 170.46, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: YWLUKEMIKYQFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 376.18, ALogP -0.49, HBA 6, HBD 5, PSA 204.37, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: NYHZYLUEWGHESJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 376.18, ALogP -0.49, HBA 6, HBD 5, PSA 204.37, QED 0.24
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: SZOCMHFDKYEXMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 407.28, ALogP 1.27, HBA 4, HBD 5, PSA 161.23, QED 0.45
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2cccs2)cc1)P(=O)(O)O
InChIKey: PGZULCLASVMFOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 413.31, ALogP 1.33, HBA 5, HBD 5, PSA 161.23, QED 0.44
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: GGXPSOYEDIWMFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 6131 nM (pChEMBL 5.210000038146973)
Descriptors: MW 441.72, ALogP 1.92, HBA 4, HBD 5, PSA 161.23, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1
InChIKey: QVQWZOSZWYYZDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 437.3, ALogP 1.28, HBA 5, HBD 5, PSA 170.46, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1
InChIKey: OYDJNQORFHAAEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.27, ALogP 1.18, HBA 6, HBD 5, PSA 204.37, QED 0.23
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C1CCN(Cc2ccccc2)CC1
InChIKey: FXODSBFAYRIMIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 385.51, ALogP 4.04, HBA 4, HBD 1, PSA 39.6, QED 0.65
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)C1CCN(Cc2ccccc2)CC1
InChIKey: YTAMOLXXEXNVLH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 424.55, ALogP 4.18, HBA 5, HBD 1, PSA 63.39, QED 0.58
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)CC1CCN(Cc2ccccc2)CC1
InChIKey: AMRMOSRTGRJRGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate using [14C]-phenylethylamine as substrate preincubated for 30 mins followed by substrate addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 399.54, ALogP 4.29, HBA 4, HBD 1, PSA 39.6, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)CC1CCN(Cc2ccccc2)CC1
InChIKey: CMDSWMANYVESRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 438.58, ALogP 4.57, HBA 5, HBD 1, PSA 63.39, QED 0.52
Compound (SMILES): C#CCN(CCC1CCN(Cc2ccccc2)CC1)Cc1ccc(O)c2ncccc12
InChIKey: AAHFVXABQPDRND-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate using [14C]-phenylethylamine as substrate preincubated for 30 mins followed by substrate addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.57, ALogP 4.68, HBA 4, HBD 1, PSA 39.6, QED 0.54
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)CCC1CCN(Cc2ccccc2)CC1
InChIKey: ATRSFRGWPPYVGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 452.6, ALogP 4.96, HBA 5, HBD 1, PSA 63.39, QED 0.47
Compound (SMILES): C#CCN(CCCC1CCN(Cc2ccccc2)CC1)Cc1ccc(O)c2ncccc12
InChIKey: MNJCTXPKVQZKIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate using [14C]-phenylethylamine as substrate preincubated for 30 mins followed by substrate addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 427.59, ALogP 5.07, HBA 4, HBD 1, PSA 39.6, QED 0.48
Compound (SMILES): C#CCN(C)Cc1ccc(O)c2ncccc12
InChIKey: FQFLPZZATVCNLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 2.01, HBA 3, HBD 1, PSA 36.36, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnco2)c(Cl)cc1Cl
InChIKey: MPADZPFPQSQMDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 294.12, ALogP 1.69, HBA 5, HBD 1, PSA 99.08, QED 0.91
Compound (SMILES): Cc1nnc(-c2cc(S(N)(=O)=O)c(Cl)cc2Cl)o1
InChIKey: BMNZWAGOSFRNCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 308.15, ALogP 2, HBA 5, HBD 1, PSA 99.08, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccccc3)[nH]2)c(Cl)cc1Cl
InChIKey: MGDFMWCHBUBBBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 369.23, ALogP 3.09, HBA 4, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccc(Cl)cc3)[nH]2)c(Cl)cc1Cl
InChIKey: AYFNVXHJZPBGPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 403.68, ALogP 3.75, HBA 4, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(Nc3ccccc3)o2)c(Cl)cc1Cl
InChIKey: WJEGQSIHYIMWCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 385.23, ALogP 3.43, HBA 6, HBD 2, PSA 111.11, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(Nc3ccc(Cl)cc3)o2)c(Cl)cc1Cl
InChIKey: UDQBZJPMUAROSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.68, ALogP 4.09, HBA 6, HBD 2, PSA 111.11, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccccc3)o2)c(Cl)cc1Cl
InChIKey: IBQJNNPDEPQPIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 370.22, ALogP 3.36, HBA 5, HBD 1, PSA 99.08, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccc(Cl)cc3)o2)c(Cl)cc1Cl
InChIKey: NFESGNOLEXZHKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.66, ALogP 4.01, HBA 5, HBD 1, PSA 99.08, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(-c3cc(S(N)(=O)=O)c(Cl)cc3Cl)o2)cc1
InChIKey: RHSREGDEJCLWFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 384.24, ALogP 3.67, HBA 5, HBD 1, PSA 99.08, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccccc3)s2)c(Cl)cc1Cl
InChIKey: OIEGGOMMJONDCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 386.29, ALogP 3.83, HBA 5, HBD 1, PSA 85.94, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)c(Cl)cc1Cl
InChIKey: FCDBJPWCYHNWFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.22, ALogP 3.28, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2)c(Cl)cc1Cl
InChIKey: USAVLGKQKOQPNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.67, ALogP 3.94, HBA 3, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1
InChIKey: JYFQGBDESBWRFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.3, ALogP 1.93, HBA 5, HBD 4, PSA 161.45, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NCc2ccccc2)c(Cl)cc1Cl
InChIKey: ACXGLSVXHSHQKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.25, ALogP 2.96, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NOCc2ccccc2)c(Cl)cc1Cl
InChIKey: GRUFKSMDCIXQKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 390.25, ALogP 2.89, HBA 4, HBD 3, PSA 110.52, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NNC(=O)c2ccccc2)c(Cl)cc1Cl
InChIKey: KDTDEGGSJQMILQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 403.25, ALogP 2.11, HBA 4, HBD 4, PSA 130.39, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nn2ccc3ccccc32)c(Cl)cc1Cl
InChIKey: PGWLRTGRYZCONI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 399.26, ALogP 3.37, HBA 4, HBD 3, PSA 106.22, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NCCCN2CCOCC2)c(Cl)cc1Cl
InChIKey: VYRYQYXOELMZNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 411.31, ALogP 1.48, HBA 5, HBD 3, PSA 113.76, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)cc1Cl
InChIKey: NEOUNNBYXWJPAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 487.37, ALogP 2.72, HBA 6, HBD 2, PSA 114.2, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=S)Nc2ccccc2)c(Cl)cc1Cl
InChIKey: OBFPEYWEUSRBRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 419.32, ALogP 2.27, HBA 4, HBD 4, PSA 113.32, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)c(Cl)cc1Cl
InChIKey: RGMGKPUNJVYVII-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 453.76, ALogP 2.93, HBA 4, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1
InChIKey: DOZNSHKNXZSNGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.34, ALogP 1.28, HBA 6, HBD 4, PSA 164.53, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccco2)c(Cl)cc1Cl
InChIKey: PYZZJTFGTTYUOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 378.19, ALogP 1.31, HBA 5, HBD 3, PSA 131.5, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccccc2)c(Cl)cc1Cl
InChIKey: VDESYSBEVLTBGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 388.23, ALogP 1.72, HBA 4, HBD 3, PSA 118.36, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccc(Cl)cc2)c(Cl)cc1Cl
InChIKey: LWAMOQPQBBBGPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 422.68, ALogP 2.37, HBA 4, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1
InChIKey: WQUJCRUOTMPHIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 402.26, ALogP 2.02, HBA 4, HBD 3, PSA 118.36, QED 0.68
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: TUGLCXDNPZXHHN-ZMRSBPIZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.66, ALogP 5.08, HBA 6, HBD 1, PSA 76.49, QED 0.37
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: KELRBTWVTDHIHS-KGTFJIFRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 500.7, ALogP 5.18, HBA 6, HBD 2, PSA 83.83, QED 0.32
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: GFQOLQIWVXUSEO-HMQJICCGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 501.69, ALogP 4.57, HBA 7, HBD 2, PSA 96.72, QED 0.33
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(N)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: OWLSZODKAZOOLP-PLQLVBBOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 486.68, ALogP 4.66, HBA 7, HBD 2, PSA 102.51, QED 0.35
Compound (SMILES): CC(C)(O)[C@H]1C[C@@]23CC[C@@]1(OCCF)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: VKHMXTVEQIZBFB-QGBARRRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human cloned kappa opioid receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 457.59, ALogP 3.73, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CC(C)(C)[C@@](C)(O)[C@H]1C[C@@]23CC[C@]1(OCCF)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: ZDWOWDGPQWPTJO-VQWWACLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human cloned kappa opioid receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 499.67, ALogP 4.75, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(OCCF)C=C[C@@]3(C[C@@H]2[C@@](C)(O)CCc2ccccc2)[C@H]1C5
InChIKey: ROMGPBJZBHIHQL-AVDVSKEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human cloned mu opioid receptor expressed in CHO cells by radioligand displacement assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 505.63, ALogP 4.34, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): Cn1c2c(c(=O)n1-c1ccccc1)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: JTCWAXISFRLVOA-ACJLOTCBSA-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 282.39, ALogP 3.35, HBA 3, HBD 0, PSA 26.93, QED 0.79
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccccc2)n1Cc1ccccc1
InChIKey: CHVFRXVZTYHSFP-DVECYGJZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.49, ALogP 4.86, HBA 3, HBD 0, PSA 26.93, QED 0.66
Compound (SMILES): Cn1c2c(c(=O)n1-c1ccccc1C(F)(F)F)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: OUANOAMFFAKLPS-XIKOKIGWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.38, ALogP 4.37, HBA 3, HBD 0, PSA 26.93, QED 0.75
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2F)n1Cc1ccccc1
InChIKey: PHUJLIRGKVQXJQ-OSPHWJPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.46, ALogP 5.14, HBA 3, HBD 0, PSA 26.93, QED 0.6
Compound (SMILES): Cn1c2c(c(=O)n1-c1cc(Cl)ccc1Cl)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: LDMFKWUZUDRFEG-ZMZPIMSZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 351.28, ALogP 4.66, HBA 3, HBD 0, PSA 26.93, QED 0.73
Compound (SMILES): Cn1c2c(c(=O)n1-c1ccccc1Cl)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: LDOLONWICSGMOO-ZMZPIMSZSA-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 316.83, ALogP 4, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): Cn1c2c(c(=O)n1Cc1ccccc1C(F)(F)F)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: VYKHHRFZDHVGDQ-KUHUBIRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.41, ALogP 4.43, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCCC(O)C3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: UCALKYGDSCLCAF-POJKVFINSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 627.85, ALogP 4.48, HBA 9, HBD 3, PSA 129.06, QED 0.22
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCC(O)CC3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: JCNNVJAIWLPOMY-JETXTKBJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 627.85, ALogP 4.48, HBA 9, HBD 3, PSA 129.06, QED 0.22