lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: GILNGUYOGYOZMP-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 511.05, ALogP 5.45, HBA 7, HBD 1, PSA 82.61, QED 0.36
Compound (SMILES): Cc1nn(C)c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12.Cl
InChIKey: DQBBVXOEACBXDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1C.Cl.Cl
InChIKey: NJQSZNSQWNSIHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O
InChIKey: GIWPTIALDGRHLG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 29020 nM (pChEMBL 4.539999961853027)
Descriptors: MW 297.22, ALogP 2.07, HBA 5, HBD 1, PSA 114.58, QED 0.57
Compound (SMILES): CC1=NNC(=O)C1C(c1ccc(F)cc1)C(C#N)C#N
InChIKey: PUJNYLQNVAXEBZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.27, ALogP 1.69, HBA 4, HBD 1, PSA 89.04, QED 0.91
Compound (SMILES): CC1=NNC(=O)C1Cc1ccccc1
InChIKey: GHYQEUSBJOLBDF-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 188.23, ALogP 1.35, HBA 2, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): Cl.Nc1cccc2c(O)cccc12
InChIKey: LEPLYMVBUQERLB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 22070 nM (pChEMBL 4.659999847412109)
Descriptors: MW 159.19, ALogP 2.13, HBA 2, HBD 2, PSA 46.25, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)C2C(c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIKey: QROPNDQWOQPCBZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5127 nM (pChEMBL 5.289999961853027)
Descriptors: MW 489.41, ALogP 4.27, HBA 6, HBD 3, PSA 134.71, QED 0.28
Compound (SMILES): O=C(Oc1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1)c1ccco1
InChIKey: FMEXBJPEWQLOKG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 28160 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.36, ALogP 3.03, HBA 5, HBD 0, PSA 76.82, QED 0.48
Compound (SMILES): Cl.Nc1ccc(O)c2ccccc12
InChIKey: FDBQTRARWCKEJY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 63980 nM (pChEMBL 4.190000057220459)
Descriptors: MW 159.19, ALogP 2.13, HBA 2, HBD 2, PSA 46.25, QED 0.46
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(CC(=O)OC)c32)cc1
InChIKey: MAXRLMQGJHWTLO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 46130 nM (pChEMBL 4.340000152587891)
Descriptors: MW 338.37, ALogP 1.91, HBA 6, HBD 2, PSA 114.02, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccco2)c(C)c1
InChIKey: CSEQFIHKUHSYPC-WOJGMQOQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.36, ALogP 2.77, HBA 4, HBD 2, PSA 83.7, QED 0.64
Compound (SMILES): CCc1n[nH]c2c1C(c1ccc(C)o1)C(C#N)=C(N)O2
InChIKey: VVJDFSRBUSXRMY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 270.29, ALogP 2.09, HBA 5, HBD 2, PSA 100.86, QED 0.87
Compound (SMILES): CCc1n[nH]c2c1C(c1ccsc1)C(C#N)=C(N)O2
InChIKey: QKCKCQDAMDBKOO-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 272.33, ALogP 2.25, HBA 5, HBD 2, PSA 87.72, QED 0.88
Compound (SMILES): CC1=NN(C)C(=O)C1Cc1c(F)cccc1Cl
InChIKey: GEHNJRMIJQBRBR-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 254.69, ALogP 2.49, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CCn1nc(C)c(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)c1C
InChIKey: DHINARXJUHIUTC-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 88930 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.35, ALogP 1.77, HBA 6, HBD 2, PSA 105.54, QED 0.88
Compound (SMILES): c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](OC2c4ccccc4CCc4ccccc42)C3)cc1
InChIKey: DZOFIEFQFCWGIY-GPOLMCQNSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 409.57, ALogP 6.09, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): O=C(O)c1nnsc1Sc1ccc(Cl)cc1
InChIKey: NDYKFFAREALEPX-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of glycolate oxidase in mouse Agxt1-/- hepatocytes using glycolate as substrate assessed as reduction in oxalate production after 48 hrs by sulfonated-DCIP dye-based assay
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 272.74, ALogP 3.04, HBA 5, HBD 1, PSA 63.08, QED 0.93
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)CO3.O=C(O)/C=C/C(=O)O
InChIKey: ADURWEGLCHCIQH-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 288.39, ALogP 2.46, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(N[C@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: PJCGGXOMTFXJTG-WLWAFDKFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1074.95
Compound (SMILES): C=CC(=O)/C=C1/CCC2=C(CC[C@]3(C)C(=O)CC[C@@H]23)N1.C=CC(=O)/C=C1/CCC2C(=CC[C@]3(C)C(=O)CC[C@@H]23)N1
InChIKey: DNVNTIHXPUSOEV-KJHDIBQNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition against 5 alpha R-2 in human prostate homogenate relative to finasteride
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 542.72
Compound (SMILES): O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1.O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: ZOIDOZKRMVVNCW-FKJJNYDTSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 766.99
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@@H](C(=O)NCc1ccccc1)C(C)(C)C.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)(C)C
InChIKey: UWBITKPTVIMCIE-YKFGAASVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1499.91
Compound (SMILES): O=C1O[C@@H](CO)CN1n1cccc1.O=C1O[C@H](CO)CN1n1cccc1
InChIKey: RUSIVZOKAFUGGA-UNLCMTKJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.36
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards human adenosine A3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): O=C(N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12)c1cc2ccccc2[nH]1.O=C(N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)c1cc2ccccc2[nH]1
InChIKey: SEBUQFVULNPRPC-LPMFVXRCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 832.96
Compound (SMILES): C(=C/[C@@H]1CCC[C@@H](/C=C/c2ccccc2)N1)\c1ccccc1.C(=C/[C@H]1CCC[C@H](/C=C/c2ccccc2)N1)\c1ccccc1
InChIKey: MJFCRRFNDXLSGT-LKULMXBUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 578.84
Compound (SMILES): O=C(O)/C=C/C(=O)O.OC1CCCc2nc3ccccc3c(NCc3cccs3)c21
InChIKey: BYPDEGAWEGLJQT-WLHGVMLRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 310.42, ALogP 4.28, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): O=C(O)/C=C/C(=O)O.OC1CCCc2nc3ccccc3c(NCc3c(F)c(F)c(F)c(F)c3F)c21
InChIKey: PJHOBAOZIVAPRZ-WLHGVMLRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 394.34, ALogP 4.91, HBA 3, HBD 2, PSA 45.15, QED 0.38
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(CC3)C1.O=C(O)/C=C/C(=O)O
InChIKey: XHIJBOHFHITEAL-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 258.41, ALogP 3.1, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(CCC3)C1.O=C(O)/C=C/C(=O)O
InChIKey: YAJHWVQTMDHIAI-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 272.44, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CCCN(CCC)C1Cc2cccc3ccn(c23)C1.O=C(O)/C=C/C(=O)O
InChIKey: QNFDMIFODHCVRZ-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 256.39, ALogP 3.69, HBA 2, HBD 0, PSA 8.17, QED 0.79
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: RLQFKEYRALXXEJ-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 270.33, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): O/N=C/c1ccc(-c2cccnc2)o1.O/N=C\c1ccc(-c2cccnc2)o1
InChIKey: QWWBEGGBLMBTSG-LCDQZUQSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 376.37
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(/C=C\c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: NLLQBRZWSKFXMQ-SRZMQVAYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor using N-[3H] cyclohexyladenosine in rat forebrain membranes under usual light
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 824.98
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: LBPVKFWRTHKYLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 688.74, ALogP -1.63, HBA 12, HBD 6, PSA 278.06, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: WYZMKLAFAMYGTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 744.85, ALogP -2.19, HBA 12, HBD 6, PSA 278.06, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: BZLJJVJVFFCGLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 716.79, ALogP -2.28, HBA 12, HBD 6, PSA 278.06, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: BGHWPWCMFKPHGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 656.74, ALogP -2.23, HBA 10, HBD 6, PSA 259.6, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: KYWKPGDNEGVLOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 628.69, ALogP -2.31, HBA 10, HBD 6, PSA 259.6, QED 0.11
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O)CC(=O)O.[Zn]
InChIKey: VCOYUZGASYVFFQ-WKTUUNTHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 745.8, ALogP -5.71, HBA 18, HBD 5, PSA 336.44, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: IGIDVIAGTHWTOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 600.63, ALogP -1.67, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1.[Zn]
InChIKey: SGTVXKHLCMBDTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 616.64, ALogP -3.97, HBA 16, HBD 6, PSA 311.16, QED 0.1
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O.[Zn]
InChIKey: MTUXCJUNLKRHCD-WKLZLTIDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 644.7, ALogP -5.1, HBA 16, HBD 4, PSA 295.9, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1.[Zn]
InChIKey: DYZFFGNNUSMIFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 757.84, ALogP -2.84, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1.[Zn]
InChIKey: DPFBPAKSXKNUBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 704.75, ALogP -3.93, HBA 18, HBD 6, PSA 329.62, QED 0.05
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O.[Zn]
InChIKey: RDHDZTXFAJTNNM-WKTUUNTHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 732.8, ALogP -5.07, HBA 18, HBD 4, PSA 314.36, QED 0.1
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O
InChIKey: JFMWPOCYMYGEDM-XFULWGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): COc1cccc(/C=N\c2cccnc2)c1O
InChIKey: XIUUAXYKHVDPKF-NVNXTCNLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.25, ALogP 2.55, HBA 4, HBD 1, PSA 54.71, QED 0.82
Compound (SMILES): Cn1cc2c(n1)c(N)nc1c(OCc3ccccc3)cccc12
InChIKey: BTNNZWURLUOUIL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cell membranes by scintillation counting
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 304.35, ALogP 3.28, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): N#Cc1ccc(COc2cc(O)cc3oc4cc(O)c(O)cc4c(=O)c23)cc1
InChIKey: NQOKDEZVBWJKGR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 21730 nM (pChEMBL 4.659999847412109)
Descriptors: MW 375.34, ALogP 3.51, HBA 7, HBD 3, PSA 123.92, QED 0.37
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cnc(N)s1
InChIKey: JBGPDTXUSIZENA-NDENLUEZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.33, ALogP 1.42, HBA 9, HBD 3, PSA 159.92, QED 0.35
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cnc(NC(=O)C(Cl)(Cl)Cl)s1
InChIKey: JWUGNDFPWIALBB-ROTLSHHCSA-N
Target: Beta-lactamase SHV-5 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0A3M1
Assay: Inhibition of Klebsiella pneumoniae beta lactamase SHV-5
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 558.7, ALogP 3.15, HBA 9, HBD 3, PSA 163, QED 0.19
Compound (SMILES): CON=C(C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1
InChIKey: PMZACNGXOXJZRR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 397.32, ALogP 2.45, HBA 7, HBD 2, PSA 121.01, QED 0.42
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1
InChIKey: PMZACNGXOXJZRR-RGEXLXHISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 397.32, ALogP 2.45, HBA 7, HBD 2, PSA 121.01, QED 0.42
Compound (SMILES): CO/N=C(/C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1
InChIKey: PMZACNGXOXJZRR-XMHGGMMESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 397.32, ALogP 2.45, HBA 7, HBD 2, PSA 121.01, QED 0.42
Compound (SMILES): N#Cc1ccc(OP(=O)(O)CNC(=O)C(=NO)c2cccs2)cc1F
InChIKey: JGBPKWNNDXMODR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.3, ALogP 2.28, HBA 7, HBD 3, PSA 132.01, QED 0.3
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)O)c1cccs1
InChIKey: HQIBKNLWHUXEHS-YFHOEESVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 278.23, ALogP 0.35, HBA 5, HBD 3, PSA 108.22, QED 0.41
Compound (SMILES): CO/N=C(/C(=O)NCP(=O)(O)O)c1cccs1
InChIKey: HQIBKNLWHUXEHS-JXMROGBWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 278.23, ALogP 0.35, HBA 5, HBD 3, PSA 108.22, QED 0.41
Compound (SMILES): CO/N=C(/C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1ccc(Cl)s1
InChIKey: YTERKPPCUDHTHK-XSFVSMFZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta lactamase P99
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 431.77, ALogP 3.1, HBA 7, HBD 2, PSA 121.01, QED 0.39
Compound (SMILES): O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc(Br)cc1
InChIKey: APCZVVNESMLVLD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H4 (2-24) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 352.17, ALogP 3.12, HBA 6, HBD 0, PSA 78.03, QED 0.52
Compound (SMILES): O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc([N+](=O)[O-])cc1
InChIKey: HIFFZHAFMRRMFV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H4 (2-24) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.27, ALogP 2.26, HBA 8, HBD 0, PSA 121.17, QED 0.54
Compound (SMILES): O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc(Oc2ccccc2)cc1
InChIKey: TZRHOHNOIZWCNF-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 365.37, ALogP 4.15, HBA 7, HBD 0, PSA 87.26, QED 0.4
Compound (SMILES): COc1ccc(-n2sc3ncc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: VDUJLOYKPUKRLR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H4 (2-24) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 303.3, ALogP 2.36, HBA 7, HBD 0, PSA 87.26, QED 0.55
Compound (SMILES): Cc1cnc2sn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2c1
InChIKey: AXKZWVZGLCQMJV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H4 (2-24) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 287.3, ALogP 2.66, HBA 6, HBD 0, PSA 78.03, QED 0.54
Compound (SMILES): CCCCc1ccc(-n2sc3ncc(-c4ccccc4)cc3c2=O)cc1
InChIKey: CPXKVJSIEUVWNW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 360.48, ALogP 5.46, HBA 4, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): O=c1c2cccnc2sn1Cc1ccc(Cl)cc1
InChIKey: ZZYITALJJVTZJX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of KAT2A (362 to 837) (unknown origin) using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 89900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 276.75, ALogP 3.16, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): O=c1c2cccnc2sn1Cc1ccc(Cl)c(Cl)c1
InChIKey: CJIIXOMANBASTG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 311.19, ALogP 3.81, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): O=c1c2cccnc2sn1Cc1ccc(C(F)(F)F)cc1
InChIKey: UQVNCGIZTSUQOC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 87360 nM (pChEMBL 4.059999942779541)
Descriptors: MW 310.3, ALogP 3.53, HBA 4, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(C)c1=O
InChIKey: GVLJXGMAEGUPMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta kinase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.42, ALogP 2.43, HBA 6, HBD 2, PSA 93.45, QED 0.6
Compound (SMILES): CCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(C(=O)NCCO)ccc2C)c1=O
InChIKey: TZPMPKKHGISYQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta kinase
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.45, ALogP 2.68, HBA 6, HBD 2, PSA 93.45, QED 0.56
Compound (SMILES): CCNCc1nc2c3ccccc3ncc2n1Cc1ccc(OC)cc1
InChIKey: SURPFWIVAXNIFK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 59640 nM (pChEMBL 4.21999979019165)
Descriptors: MW 346.43, ALogP 3.75, HBA 5, HBD 1, PSA 51.97, QED 0.58
Compound (SMILES): C#CCn1c(CNCC)nc2c3ccccc3ncc21
InChIKey: DRAUKPUCIABPJF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 28130 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.33, ALogP 2.33, HBA 4, HBD 1, PSA 42.74, QED 0.74
Compound (SMILES): CCNCc1nc2c3ccccc3ncc2n1C
InChIKey: JMXXSPJBJISKFX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 35430 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.31, ALogP 2.23, HBA 4, HBD 1, PSA 42.74, QED 0.76
Compound (SMILES): C#CCn1c(-c2ccccc2)nc2c3ccccc3ncc21
InChIKey: RTAAEOUEMLBHOI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 13710 nM (pChEMBL 4.860000133514404)
Descriptors: MW 283.33, ALogP 3.88, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): Cn1c(-c2ccccc2)nc2c3ccccc3ncc21
InChIKey: DYWXWWOVVCKNCS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 25810 nM (pChEMBL 4.590000152587891)
Descriptors: MW 259.31, ALogP 3.79, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): COc1ccc(Cn2c(C3CCCCC3)nc3c4ccccc4ncc32)cc1
InChIKey: JPBOVAXQHRIPAW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 40010 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.48, ALogP 5.69, HBA 4, HBD 0, PSA 39.94, QED 0.46
Compound (SMILES): C#CCn1c(C2CCCCC2)nc2c3ccccc3ncc21
InChIKey: HEVPDXKOOZXBLS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 21120 nM (pChEMBL 4.670000076293945)
Descriptors: MW 289.38, ALogP 4.27, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): Cn1c(C2CCCCC2)nc2c3ccccc3ncc21
InChIKey: YUVIHAZSLRJYNU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 265.36, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): CCCCCCCCCc1nc2c3ccccc3ncc2n1CC(C)(C)O
InChIKey: FCJCVHHQMZPZDZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 52940 nM (pChEMBL 4.28000020980835)
Descriptors: MW 367.54, ALogP 5.65, HBA 4, HBD 1, PSA 50.94, QED 0.47
Compound (SMILES): CCCCCCCCCc1nc2c3ccccc3ncc2n1Cc1ccc(OC)cc1
InChIKey: HGMXRWWRUKYVDZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 415.58, ALogP 6.93, HBA 4, HBD 0, PSA 39.94, QED 0.25
Compound (SMILES): C#CCn1c(CCCCCCCCC)nc2c3ccccc3ncc21
InChIKey: INUKZKUSPNQTEJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 10070 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 5.51, HBA 3, HBD 0, PSA 30.71, QED 0.38
Compound (SMILES): CCCCCCCCCc1nc2c3ccccc3ncc2n1C
InChIKey: RPQZRDLSFFVZHG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 309.46, ALogP 5.41, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): COc1ccc(Cn2c(-c3ccccc3)nc3c4ccccc4[n+](Cc4ccc(OC)cc4)cc32)cc1
InChIKey: OSJMRPOAWOZTJC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 486.6, ALogP 6.26, HBA 4, HBD 0, PSA 40.16, QED 0.25
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc(I)c1
InChIKey: FGAFDGWRFOJPRY-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: OWOWCHRXILVEKL-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from KOR-1 expressed in CHO cells after 60 mins
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: UKTOBZMVJHBRHZ-RMTHQLOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 47.22 nM (pChEMBL 7.329999923706055)
Descriptors: MW 532.38, ALogP 2.58, HBA 5, HBD 3, PSA 82.03, QED 0.52
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc([125I])c1
InChIKey: FGAFDGWRFOJPRY-UOUKKLLLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR-1 expressed in CHO cells after 90 mins
Measurement: Kd = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc([125I])c2)CC[C@@]3(O)[C@H]1C5
InChIKey: OWOWCHRXILVEKL-KHGDZWENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR-1 expressed in CHO cells after 90 mins
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: OFMQLVRLOGHAJI-FGHAYEPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 = 5314 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1104.33
Compound (SMILES): O=c1nc(N2CCOCC2)oc2ccc3ccccc3c12
InChIKey: OGOAHUWJEYJQRQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified DNA-PK by ADP-Glo Kinase assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 282.3, ALogP 2.18, HBA 5, HBD 0, PSA 55.57, QED 0.64
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c1ccc1ccccc12
InChIKey: NYDZWBAVUDOYKZ-UHFFFAOYSA-N
Target: DNA-PK/Ku70/Ku85 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13010
Assay: Inhibition of human DNA-PK/Ku70/Ku85 using EPPLSQEAFADLWKK as substrate by HTRF assay relative to control
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 2.18, HBA 5, HBD 0, PSA 55.57, QED 0.64
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])cc2sn1Cc1ccccc1
InChIKey: PBONUJXKAUZPIK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H4 (2-24) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 286.31, ALogP 3.02, HBA 5, HBD 0, PSA 65.14, QED 0.55
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)NCC(=O)NO)s2)cc1
InChIKey: YZKJTNXYLZWHHJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorometric assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 392.5, ALogP 2.27, HBA 5, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)NO)s2)cc1
InChIKey: VZNWQFCLBMVARX-SSEXGKCCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorometric assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 588.75, ALogP 5.46, HBA 6, HBD 3, PSA 104.73, QED 0.12
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)C(=O)NO)s2)cc1
InChIKey: ABUCHUKPMIVSQV-GDLZYMKVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 586.74, ALogP 5.12, HBA 6, HBD 3, PSA 112.57, QED 0.1
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)NO)s2)cc1
InChIKey: RSAGFYGPXOAVNX-RUZDIDTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 521.66, ALogP 4.37, HBA 5, HBD 4, PSA 111.29, QED 0.15
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3csc4ccccc34)C(=O)NO)s2)cc1
InChIKey: YPLZYOZJLNQLST-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 538.72, ALogP 5.1, HBA 6, HBD 3, PSA 95.5, QED 0.16
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3CSC[C@H]3C(=O)NO)s2)cc1
InChIKey: KGOHHLONXFWMRE-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorometric assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 450.61, ALogP 3.06, HBA 6, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)cc1
InChIKey: OTEWYJZEFZRZKI-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorometric assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 494.64, ALogP 4.11, HBA 5, HBD 2, PSA 86.71, QED 0.31
Compound (SMILES): CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIKey: YACAVUFIAWVHTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of PI4K alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 683.73, ALogP 8.26, HBA 6, HBD 1, PSA 80.12, QED 0.18
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccccc2)C2CC2)cc(OCCOC)c1
InChIKey: IREGTWXWZYXFIC-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 480.65, ALogP 4.18, HBA 5, HBD 1, PSA 60.03, QED 0.44
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccnc2)C2CC2)cc(OCCOC)c1
InChIKey: MNXUKHSUKAGVLU-SXOMAYOGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.64, ALogP 3.57, HBA 6, HBD 1, PSA 72.92, QED 0.44
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC)c1
InChIKey: IRWKEOYYPLGNSR-SXOMAYOGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 511.66, ALogP 2.87, HBA 7, HBD 1, PSA 82.03, QED 0.42
Compound (SMILES): CCn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCCOC)cc(OCCOC)c2)C2CC2)cc1=O
InChIKey: AXBFXWNMQYOMAF-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 525.69, ALogP 3.36, HBA 7, HBD 1, PSA 82.03, QED 0.38
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c(C)c2C)C2CC2)cc(OCCOC)c1
InChIKey: QSXJAPNLGQJDOZ-PXJZQJOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 539.72, ALogP 3.49, HBA 7, HBD 1, PSA 82.03, QED 0.39
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: GQLRKTKPJZISGL-OFSOJUDTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 561.72, ALogP 4.03, HBA 7, HBD 1, PSA 82.03, QED 0.32
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3cc(Cl)ccc23)C2CC2)cc(OCCOC)c1
InChIKey: SJXHOSOXNVFLKW-OFSOJUDTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 596.17, ALogP 4.68, HBA 7, HBD 1, PSA 82.03, QED 0.29