lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2cc(C(=O)OCCCC(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)C(C)C)ccc2c1)C(C)CC
InChIKey: YKPQRLPYVIJFON-WTAPSXQUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1110.45
Compound (SMILES): COc1ccc(C(Sc2ccccc2C)c2cccnc2)cc1
InChIKey: PMJSBVQQYXXWGS-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hemozoin formation after 48 hrs in chloroquine-sensitive Plasmodium falciparum NF54
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.45, ALogP 5.28, HBA 3, HBD 0, PSA 22.12, QED 0.6
Compound (SMILES): C=C(Cl)CSC(=S)N(CC)CC
InChIKey: XJCLWVXTCRQIDI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 223.79, ALogP 3.1, HBA 2, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIKey: XITQUSLLOSKDTB-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase 1, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P55826
Assay: Inhibition of protoporphyrinogen oxidase in Gossypium hirsutum (cotton) seedlings assessed as inhibition of protox preparation in cotyledons
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.1, ALogP 4.69, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): O=C1/C(=N\O)c2ccccc2N1Cc1cccc([N+](=O)[O-])c1
InChIKey: QQQLWPCOWBHGJB-PEZBUJJGSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 297.27, ALogP 2.32, HBA 5, HBD 1, PSA 96.04, QED 0.53
Compound (SMILES): O=C(Cn1ccnc1)NCc1ccccc1
InChIKey: GECNASNDCPHIDY-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 215.26, ALogP 1.2, HBA 3, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccc([N+](=O)[O-])cc12)c1c[nH]c2ccc([N+](=O)[O-])cc12)NO
InChIKey: VSVDNXSUROYWOP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.47, ALogP 5.05, HBA 6, HBD 4, PSA 167.19, QED 0.11
Compound (SMILES): CC[C@H](c1ccc(O)cn1)[C@@H](C)c1ccc(O)cc1
InChIKey: FJEBOUIPWLCERS-NHYWBVRUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HEC1 cells co-transfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 257.33, ALogP 3.79, HBA 3, HBD 2, PSA 53.35, QED 0.88
Compound (SMILES): Nc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: ZBVCAUAXFLUYMK-HKWRFOASSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.31, ALogP 2, HBA 6, HBD 2, PSA 97.38, QED 0.49
Compound (SMILES): CCCCCCC(=O)C(=O)[C@@H](O)CO
InChIKey: LYNVJZRAVTWTEJ-VIFPVBQESA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 202.25, ALogP 0.45, HBA 4, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: DITSVKMBGPBFDL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.01, ALogP 4.52, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CCC(F)CC2)cc1Cl
InChIKey: JVKDICNPGGXTEU-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.04, ALogP 5.89, HBA 6, HBD 1, PSA 72.86, QED 0.33
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-SYYKKAFVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 60 mins
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): Cc1ccc(N(C)c2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: YSGYFZBBGKJFAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 74175 nM (pChEMBL 4.130000114440918)
Descriptors: MW 421.44, ALogP 4.64, HBA 5, HBD 0, PSA 63.16, QED 0.61
Compound (SMILES): CN(C1CCOCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: UIDVVYFYTIPHHE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.55, ALogP 4.3, HBA 5, HBD 0, PSA 33.53, QED 0.61
Compound (SMILES): O=C1N=C(Nc2cc(Cl)cc(Cl)c2)S/C1=C/c1ccco1
InChIKey: NPOHAIIHRBSNKO-KPKJPENVSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 17780 nM (pChEMBL 4.75)
Descriptors: MW 339.2, ALogP 4.67, HBA 4, HBD 1, PSA 54.6, QED 0.81
Compound (SMILES): Cc1c(-c2ccc(S(C)(=O)=O)cc2)nc(NC2CCCCC2)nc1C(F)(F)F
InChIKey: BALFQEDEMVBSPI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.47, ALogP 4.62, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): C[C@H](Nc1cc(N2CCOCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: BRMRFSNJZQQSPN-HTAPYJJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 501.86, ALogP 5.56, HBA 5, HBD 1, PSA 50.28, QED 0.46
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: MPJAXPQVSZDRED-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.59, ALogP 3.18, HBA 6, HBD 2, PSA 129.14, QED 0.44
Compound (SMILES): COC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)CC4)ccc3c2)CC1
InChIKey: ZOGJGKBMLNMOAM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 410.56, ALogP 4.34, HBA 4, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): CCNC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1
InChIKey: GIMOWYWHWAUYLT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.5, ALogP 5.42, HBA 4, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1
InChIKey: OIZKPYIQKNUEHR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.46, ALogP 5.24, HBA 4, HBD 1, PSA 71.11, QED 0.49
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2OC)cc1)C(=O)O
InChIKey: ITSGBPFMQAYNSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 404.53, ALogP 5.28, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@@H](NC(=O)CCC(O)(Cc2ccccc2)C(=O)Nc2cc(C(=O)N[C@H](C)c3ccc(F)cc3)cc(N(C)S(C)(=O)=O)c2)C(C)C)cc1
InChIKey: AHTYFIFCTULFRB-ZFHGVCKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Swedish mutant sequence Eu-EVNLDAEFK-Quencher substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 817.94, ALogP 4.97, HBA 9, HBD 5, PSA 200.31, QED 0.09
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1ccccc1)CC2
InChIKey: GAHUQXZIZDLOIG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CKO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.28, ALogP 2.38, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1ccccc1Cl)CC2
InChIKey: ODYKYROBPPYANR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in absence of 5% human serum
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 276.72, ALogP 3.03, HBA 2, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): CC1CCN(c2cc(N[C@@H](C)[C@@H](Cc3ccc(Cl)cc3)c3cccc(Br)c3)ncn2)CC1
InChIKey: POQLBBYRSGLKNL-YADARESESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 513.91, ALogP 6.96, HBA 4, HBD 1, PSA 41.05, QED 0.37
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: FYQHDHBGADAFGF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.57, ALogP 4.81, HBA 3, HBD 1, PSA 72.24, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: CZKJNORWSDOONQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 52480 nM (pChEMBL 4.28000020980835)
Descriptors: MW 345.57, ALogP 4.81, HBA 3, HBD 1, PSA 72.24, QED 0.64
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2sc(-c3ccc(C(=O)O)cc3)cc2c1
InChIKey: VUHSJPSKEVVMSG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 538.45, ALogP 8.93, HBA 5, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): CN1CC[C@@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: HMOAZJHSXXENHE-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch clamp assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 393.84, ALogP 4.94, HBA 3, HBD 0, PSA 30.27, QED 0.74
Compound (SMILES): NC(N)=N/N=C1\c2ccc([N+](=O)[O-])cc2CC1Sc1nc2ccccc2[nH]1
InChIKey: GLWVHWRJOPRWKW-PXLXIMEGSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 381.42, ALogP 2.17, HBA 6, HBD 3, PSA 148.58, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OC3CCCCCC3)n2)cc1
InChIKey: HONHICONPPFBQI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 1921 nM (pChEMBL 5.71999979019165)
Descriptors: MW 414.45, ALogP 4.67, HBA 5, HBD 0, PSA 69.15, QED 0.68
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: PMSKZXYPUKICSQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.6, ALogP 6.94, HBA 4, HBD 1, PSA 55.76, QED 0.23
Compound (SMILES): Cc1cccc(OCCCOc2ccc(CCC(=O)O)cc2)c1C
InChIKey: KEYKHKKAFOXBBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 328.41, ALogP 4.17, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: BGTOGBOAGNUQCF-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 567.64, ALogP 2.14, HBA 8, HBD 3, PSA 150.4, QED 0.39
Compound (SMILES): CN1C[C@@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: POBFSUUYISWJLD-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.82, ALogP 4.47, HBA 3, HBD 0, PSA 47.34, QED 0.75
Compound (SMILES): CC[C@@H](Nc1c(N2CCOc3c(C(=O)N(C)C)cccc32)c(=O)c1=O)c1ccccc1
InChIKey: XTFKROUZCNIMDO-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki > 270 nM (pChEMBL 6.568999767303467)
Descriptors: MW 419.48, ALogP 3.08, HBA 6, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): CC[C@H](c1ccccc1)N(C)c1c(N(C)c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: NFNDLNXBOBXMOZ-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki > 270 nM (pChEMBL 6.568999767303467)
Descriptors: MW 421.5, ALogP 3.05, HBA 6, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(C(N)=O)cc1
InChIKey: UWOBFBNASCZBDV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.49, ALogP 4.2, HBA 5, HBD 2, PSA 114.2, QED 0.48
Compound (SMILES): C[C@H](Nc1cc(OC2CCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: QYTCHDBZTPYFGU-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 514.9, ALogP 7.43, HBA 4, HBD 1, PSA 47.04, QED 0.34
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(CC)CC)cc(-c3ccccc3)n2)CC1
InChIKey: OKKXRWPAEVRAQO-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 539.63, ALogP 2.86, HBA 7, HBD 2, PSA 132.38, QED 0.45
Compound (SMILES): CCN1C[C@@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: YNKZIYHMIFFXTG-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 422.74, ALogP 5.15, HBA 3, HBD 0, PSA 47.34, QED 0.67
Compound (SMILES): CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc([N+](=O)[O-])cc1
InChIKey: FIMGJPVIWIHQHN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.46, ALogP 5.01, HBA 6, HBD 1, PSA 114.25, QED 0.34
Compound (SMILES): CC[C@H](Nc1cc(N2CCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: IUCNSBZVIBUIAX-ZEQRLZLVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 513.91, ALogP 7.1, HBA 4, HBD 1, PSA 41.05, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCN(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: JTFDKUJCXKJJCD-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 554.65, ALogP 1.99, HBA 8, HBD 3, PSA 144.41, QED 0.36
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: HJQGYKRAMBLSHY-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human [125I]IL-8 from human CXCR1
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2O)c(=O)c1=O)c1ccccc1
InChIKey: CLZDJOBDRABASI-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 435.48, ALogP 2.77, HBA 7, HBD 3, PSA 107.97, QED 0.39
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2C(=O)c2cccc(C(=O)O)c2)c1
InChIKey: UMTHYRBJTMSSET-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 549.41, ALogP 7.69, HBA 6, HBD 1, PSA 94.56, QED 0.22
Compound (SMILES): O=C(CCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(-c2ccccc2)cc1
InChIKey: GOTQYRFGMPNASB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme-immuno assay
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 399.41, ALogP 5.13, HBA 6, HBD 0, PSA 99.13, QED 0.24
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC(O)C3)c2O)c(=O)c1=O)c1ccccc1
InChIKey: SWMVTCABDHCRCW-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.45, ALogP 2.11, HBA 7, HBD 4, PSA 118.97, QED 0.34
Compound (SMILES): O=c1c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc2n1Cc1ccccn1
InChIKey: ZITXLUSHUFDGGV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 445.5, ALogP 3.88, HBA 7, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): O=c1[nH]c2cc(CNCCCN3CCOCC3)ccc2n2cccc12
InChIKey: SGHVUJRJNUMGJF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.43, ALogP 1.59, HBA 5, HBD 2, PSA 61.77, QED 0.67
Compound (SMILES): CSc1nc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)cc(N2CCCCC2)n1
InChIKey: NXFZZRDMTZDMRZ-FDDCHVKYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 545.98, ALogP 7.43, HBA 5, HBD 1, PSA 41.05, QED 0.24
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCO)cc(-c3ccccc3)n2)CC1
InChIKey: XIKWULOIMQVWSR-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 556.62, ALogP 2.16, HBA 8, HBD 3, PSA 158.6, QED 0.31
Compound (SMILES): C=CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: XSDMUGSELUNICY-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 554.6, ALogP 2.2, HBA 8, HBD 2, PSA 147.6, QED 0.28
Compound (SMILES): COc1ccc(-c2nnc(CCC(=O)c3ccc(-c4ccccc4)cc3)o2)cc1
InChIKey: VWPUHMQWDHNIOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme-immuno assay
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 384.44, ALogP 5.23, HBA 5, HBD 0, PSA 65.22, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Sc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: FWTQZSCEQCJDJS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.53, ALogP 5.5, HBA 5, HBD 0, PSA 59.92, QED 0.39
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(C)=O)CC3)c2O)c(=O)c1=O)c1ccccc1
InChIKey: HLMHMNGOPKKOID-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 476.53, ALogP 2.6, HBA 7, HBD 3, PSA 119.05, QED 0.35
Compound (SMILES): CCCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIKey: WBAATNCDCBYLGO-HNNXBMFYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 291.83, ALogP 3.52, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): CCCCCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)nc(C(F)(F)F)n1
InChIKey: CPDNVQNOBKKBBO-HTAPYJJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 569.9, ALogP 8.34, HBA 4, HBD 2, PSA 49.84, QED 0.23
Compound (SMILES): C[C@H](Nc1cc(NC2CCCCC2)nc(C(F)(F)F)n1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: KHXHSQFZXYPKMP-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 581.91, ALogP 8.48, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): O=C(CCc1nnc(COc2ccc3ccccc3c2)o1)c1ccc(-c2ccccc2)cc1
InChIKey: UAQJGVXATPNYLX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme-immuno assay
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 434.5, ALogP 6.28, HBA 5, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): CN(C)C(=O)CNc1nc2ccc(-c3ccc(F)cc3)nc2n(CC2CCCCC2)c1=O
InChIKey: SYWZCSBDISHYLW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 437.52, ALogP 3.68, HBA 6, HBD 1, PSA 80.12, QED 0.64
Compound (SMILES): CC(C)OC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: IMXJAZNFZJSGPS-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 581.67, ALogP 2.53, HBA 8, HBD 3, PSA 150.4, QED 0.38
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)CCS(C)(=O)=O)cc(-c3ccccc3)n2)CC1
InChIKey: ULGIOSKVPLKNFG-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 603.7, ALogP 1.49, HBA 9, HBD 2, PSA 166.52, QED 0.36
Compound (SMILES): CN(CCS(C)(=O)=O)c1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCCC3CCCC3)CC2)nc(-c2ccccc2)c1
InChIKey: UBYTXRHCAQSGCE-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 671.82, ALogP 3.05, HBA 9, HBD 2, PSA 166.52, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Cc3ccccc3)[n+]([O-])c2-c2ccc(F)cc2)cc1
InChIKey: BSXXNWJAWJMLNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.49, ALogP 4.18, HBA 4, HBD 0, PSA 73.97, QED 0.35
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccccc1Cl
InChIKey: TXLCIUHAUUABEX-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.89, ALogP 4.96, HBA 5, HBD 1, PSA 69.62, QED 0.52
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccccc1CO
InChIKey: RRIZJMOVTRNGOB-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 393.47, ALogP 3.79, HBA 6, HBD 2, PSA 89.85, QED 0.52
Compound (SMILES): COCCS(=O)(=O)N1CCc2c(nc(CC(C)(C)C)n2CC2CC2)C1
InChIKey: WHFDUZQMHSPVLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 369.53, ALogP 2.22, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)P(=O)(O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: VTXVJJPVSDWYLH-LBDXKWKSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of full-domain of BACE1 expressed in HEK393 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 970.02, ALogP 0.37, HBA 12, HBD 12, PSA 387.12, QED 0.04
Compound (SMILES): COc1ccc(-c2ccc3nc(NCCN4CCOCC4)c(=O)n(CC4CCCCC4)c3n2)cn1
InChIKey: HOMJGWXHCJJBEQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 478.6, ALogP 3.19, HBA 9, HBD 1, PSA 94.4, QED 0.53
Compound (SMILES): N=C(NCCCCNS(=O)(=O)c1cccc2ccccc12)N1CCc2ccccc2C1
InChIKey: GDBBTMDOWJPPBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat hippocampus
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 436.58, ALogP 3.48, HBA 3, HBD 3, PSA 85.29, QED 0.3
Compound (SMILES): O=C(CC(S)C(F)(F)F)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: UZSANIKXISYLDQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorimetry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 484.5, ALogP 2.48, HBA 5, HBD 5, PSA 115.73, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1
InChIKey: VTKYOJIFMIOFSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 317.48, ALogP 3.52, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): O=c1c(NCC2CCOCC2)nc2ccc(-c3ccc(O)nc3)nc2n1CC1CCCCC1
InChIKey: HBGRKJQESAMPCD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 449.56, ALogP 3.98, HBA 8, HBD 2, PSA 102.16, QED 0.59
Compound (SMILES): CC(C)NCc1ccc([C@@H](C)Oc2cc(-c3cnc4ccccn34)sc2C(N)=O)c(Cl)c1
InChIKey: YUSMYIBQBYVARC-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 469.01, ALogP 5.45, HBA 6, HBD 2, PSA 81.65, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC2CCCC2)cc1Cl
InChIKey: KTMDWHADYAAKOJ-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.05, ALogP 5.99, HBA 6, HBD 2, PSA 81.65, QED 0.32
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2ccccn2)CC1
InChIKey: OTRDYXYKFDFGDB-AWEZNQCLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.41, ALogP 0.06, HBA 7, HBD 2, PSA 129.14, QED 0.64
Compound (SMILES): CC(C)(C)Cc1nc2c(n1CC1CC1)CCN(S(=O)(=O)c1ccccc1)C2
InChIKey: FOPGGYXCFBMAHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 387.55, ALogP 3.63, HBA 4, HBD 0, PSA 55.2, QED 0.79
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCCCC1
InChIKey: PSQUELAMSHLVKP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 392.91, ALogP 3.44, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: FODXAXQLCUZYIV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 2106 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.9, ALogP 3.3, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNCCO)cc1Cl
InChIKey: PPPSOHXHWPYJTF-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 470.98, ALogP 4.04, HBA 7, HBD 3, PSA 101.88, QED 0.32
Compound (SMILES): CC(C)CCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1
InChIKey: WFRDKBCARSOIBO-FDDCHVKYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 501.9, ALogP 7.18, HBA 4, HBD 2, PSA 49.84, QED 0.31
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CCCCOC)c1)C(C)C
InChIKey: VJOSOVQVENJMHT-QDSKXPNFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.69, ALogP 3.15, HBA 6, HBD 3, PSA 114.12, QED 0.29
Compound (SMILES): CC(C)(C)c1nc2c(n1CC1CC1)CCN(S(=O)(=O)c1cccnc1)C2
InChIKey: TVAGAOCIGSANAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 374.51, ALogP 2.73, HBA 5, HBD 0, PSA 68.09, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCCCC3)n2)cc1
InChIKey: HXAMHEIGBVROQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 400.43, ALogP 3.55, HBA 5, HBD 2, PSA 97.97, QED 0.82
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3ccc(O)nc3)nc21
InChIKey: WUWMDPONWUCUIR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 454.53, ALogP 1.73, HBA 10, HBD 2, PSA 114.63, QED 0.44
Compound (SMILES): CCCn1ccc(=O)c2c(N)nc(-c3ccccc3)cc21
InChIKey: SVXCTUYZEMGNRW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 279.34, ALogP 3.06, HBA 4, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): CS(=O)(=O)NCCc1ccc(NC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4Cl)nc23)cc1
InChIKey: NFDYSISVOLLZEU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 519.41, ALogP 4.59, HBA 5, HBD 4, PSA 124.18, QED 0.28
Compound (SMILES): COc1cccc(-c2ccc3c(c2)Nc2ccc(CCC(=O)N(C)C)cc2NC3=O)c1
InChIKey: AXPBXHYJISQJSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 415.49, ALogP 4.69, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): N#C/C(=C\c1c[nH]c2ncccc12)c1cccnc1
InChIKey: BNGADPMEWZDXHD-KPKJPENVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): COc1cc2c(cc1OCCCN1CCOCC1)Cc1c(-c3ccccc3)n[nH]c1-2
InChIKey: GTBCQDGRKRXSFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 405.5, ALogP 3.76, HBA 5, HBD 1, PSA 59.61, QED 0.47
Compound (SMILES): O=C1Nc2ccccc2Nc2cc(Nc3ccc(O)cc3)ccc21
InChIKey: HHKHPDMBSMYIEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.35, ALogP 4.45, HBA 4, HBD 4, PSA 73.39, QED 0.53
Compound (SMILES): Nc1cc2cn[nH]c2cc1N
InChIKey: QJPUNSUXMNSPCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 148.17, ALogP 0.73, HBA 3, HBD 3, PSA 80.72, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(-c3cccc(-c4cccnc4)c3)c1C2
InChIKey: QCRWSRHBUBCGNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.42, ALogP 4.73, HBA 4, HBD 1, PSA 60.03, QED 0.5
Compound (SMILES): CSc1ncnc2c1CC=N2
InChIKey: YWHYGMXTXLWSNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 165.22, ALogP 1.46, HBA 4, HBD 0, PSA 38.14, QED 0.47
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccccc3)c12
InChIKey: CVGAMQZGVHCPBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4cccc(F)c4)cc23)c1)Nc1ccc(C(F)(F)F)cc1F
InChIKey: XKYIYABBTWYNEZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 508.45, ALogP 7.84, HBA 2, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cc3ccccc3cc2O)cn1
InChIKey: KKDYFGZVHAXJRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 305.3, ALogP 2.85, HBA 5, HBD 3, PSA 110.93, QED 0.63
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C)cc2NC3=O)ccc1-c1nc(C)no1
InChIKey: PRTWEUWSAHVLBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.45, ALogP 5.34, HBA 6, HBD 2, PSA 89.28, QED 0.47
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(Oc6ccccc6)cc5)c4)c3c2)c1
InChIKey: IKBKKXCYAVMTBB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 2039 nM (pChEMBL 5.690000057220459)
Descriptors: MW 567.65, ALogP 8.04, HBA 4, HBD 3, PSA 99.35, QED 0.18
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)CCc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12
InChIKey: JKFKXWSMMXBUFA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 628.63, ALogP 4.69, HBA 8, HBD 4, PSA 179.77, QED 0.09
Compound (SMILES): COc1cccc(-c2ccc3c(c2)Nc2c(cccc2OCCN2CCOCC2)NC3=O)c1
InChIKey: SLGOPQFEXFHGGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 445.52, ALogP 4.38, HBA 6, HBD 2, PSA 72.06, QED 0.59
Compound (SMILES): O=C1Nc2cc(-c3ccc(O)cc3)ccc2Nc2ccsc21
InChIKey: SCRAWZGLWQRYOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.36, ALogP 4.43, HBA 4, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(C)S(=O)(=O)CC2
InChIKey: FBCAWJXDTWUBGJ-AHKZPQOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 554.71, ALogP 2.45, HBA 7, HBD 3, PSA 112.9, QED 0.37
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCC(F)(F)F)cc31)N(C)S(=O)(=O)CC2
InChIKey: BFPPEQNMYUIWBA-XUZZJYLKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 566.65, ALogP 3.23, HBA 6, HBD 3, PSA 103.67, QED 0.33
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(=O)O)c(O)c1)NC(C)=O
InChIKey: QEANZBIJPCAREV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 518.52, ALogP 1.37, HBA 9, HBD 5, PSA 180.72, QED 0.18
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc3cc(C(=O)O)ccc3c2)cn1
InChIKey: CACMTVGXYAZZNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.31, ALogP 2.84, HBA 5, HBD 3, PSA 128, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C=C2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)cc1)c1ccc(Br)cc1
InChIKey: YUJATLGBNGQBOM-RUZDIDTESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 5114 nM (pChEMBL 5.289999961853027)
Descriptors: MW 565.56, ALogP 8.29, HBA 2, HBD 1, PSA 32.34, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)NO
InChIKey: YMXJQEHWXZULBO-DHZHZOJOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 239.27, ALogP 2.87, HBA 2, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: JDNLPKCAXICMBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.45, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.3
Compound (SMILES): CCCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NC(=O)NC(C)C
InChIKey: ALKSZRJAOAFTJF-XSEIIIHRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 595.65, ALogP 2.56, HBA 6, HBD 6, PSA 208.23, QED 0.11
Compound (SMILES): N#Cc1c(O)nc(N)nc1-c1ccccc1
InChIKey: FOSZENPYKBPMAO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 212.21, ALogP 1.3, HBA 5, HBD 2, PSA 95.82, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: WKQPXLKFQLGQSM-NYYWCZLTSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 269.3, ALogP 2.88, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)c1
InChIKey: SGGVEMFMEYMTCM-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 450.54, ALogP 3.15, HBA 6, HBD 4, PSA 100.05, QED 0.32