lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCCC3)s2)c1
InChIKey: VHVDCFXFNAMIPR-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.68, ALogP 4.8, HBA 8, HBD 1, PSA 93.65, QED 0.45
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CCC2)n1-c1ccccc1
InChIKey: BBQREODNXAHUCT-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full length His-tagged p110gamma expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 441.47, ALogP 4.14, HBA 7, HBD 2, PSA 101.38, QED 0.43
Compound (SMILES): CNc1cc(Oc2cc(C)c(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)ncn1
InChIKey: UEOWFEBVIKGTDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.42, ALogP 5.59, HBA 5, HBD 3, PSA 88.17, QED 0.49
Compound (SMILES): C[C@H](C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1)C(=O)O
InChIKey: YZHKXNOTUMKJLP-KDOFPFPSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 541.49, ALogP 5.72, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(Oc3cc(NC)ncn3)cc2)c1
InChIKey: FJUSMFQKFHWCSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.42, ALogP 4.52, HBA 5, HBD 3, PSA 88.17, QED 0.6
Compound (SMILES): Nc1nc(Cl)c2c(n1)N(Cc1cc3c(cc1Br)OCO3)C(=O)C2
InChIKey: WPXZHBZPULXOAK-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 397.62, ALogP 2.29, HBA 6, HBD 1, PSA 90.57, QED 0.78
Compound (SMILES): Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8c7cc(Cc7ccc(F)cc7)c(=O)n8C)[C@H](C)C6)nc5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
InChIKey: UBVFSVDGHDABFK-KENLXIIISA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human 6His-thr cIAP1 BIR3 (253 to 363) domain expressed in Escherichia coli measured after 105 mins in dark by time-resolved fluorescence laser-equipped multimode plate reader
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1144.44
Compound (SMILES): CC12CC3CC(C)(C1)CC(NS(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1)(C3)C2
InChIKey: CQPIEFONMMNTCA-VMPITWQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 404.53, ALogP 3.23, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CC[C@H](OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: AWOSHOXWJZWZLO-KVUQKWMSSA-N
Target: Proteasome subunit alpha type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25786
Assay: Inhibition of caspase-like activity of human proteasome beta-1c subunit using SUC-LLE-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.68, ALogP 1.63, HBA 7, HBD 3, PSA 138.6, QED 0.31
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QTECJQOZTQHYKR-UBJXRDOQSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 674.89, ALogP 2.12, HBA 8, HBD 6, PSA 176.15, QED 0.09
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5ccc6ncccc6c5=O)cc4)CC3)c2c1
InChIKey: QGUBOPJCHFVENQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 488.6, ALogP 4.49, HBA 6, HBD 1, PSA 80.95, QED 0.38
Compound (SMILES): COC(=O)/C=C/C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: PPARMNRYVUWAPD-CFGKVWFZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in phosphorylated ERK1/2 level incubated for 2 hrs by MSD assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 619.1, ALogP 4.83, HBA 9, HBD 0, PSA 110.52, QED 0.22
Compound (SMILES): CN(CCC=C1c2ccccc2-c2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: KWEXLOGIZOTABQ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 444.55, ALogP 4.63, HBA 3, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NCC(=O)N/N=C2\C(=O)N(C(=O)c3ccccc3)c3ccccc32)cc1
InChIKey: YUAVPJJQZISOOM-MEFGMAGPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 477.5, ALogP 1.45, HBA 7, HBD 3, PSA 151.03, QED 0.36
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Cl)n3)n2)C[C@@H]1O
InChIKey: RZAVZYBRGRFZIG-MRRJBJDNSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 507.96, ALogP 0.77, HBA 11, HBD 3, PSA 175.21, QED 0.28
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: VVQFSZLHAOOPPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.55, ALogP 3.68, HBA 9, HBD 1, PSA 111.35, QED 0.39
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)sc2c1
InChIKey: AWMVITFYNBJOTG-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin) expressed in baculovirus infected insect supersomes preincubated for 15 mins followed by addition of NADPH regenerating system and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 571.46, ALogP 7.44, HBA 7, HBD 1, PSA 92.35, QED 0.27
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)NO)ccc1Cl
InChIKey: IBKKTRVUMQNSHW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 376.8, ALogP 3.31, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YIFYGPPLHVPKOD-SKGSPYGFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 1162.37
Compound (SMILES): O=C(CCCc1cc2ccccc2[nH]1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: WUZKCOPCMADHEJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta(1 to 42) (unknown origin) aggregation by thioflavin-T fluorescence assay
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 386.45, ALogP 3.79, HBA 4, HBD 2, PSA 79.78, QED 0.55
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1F
InChIKey: LHWABYLWRJNIIY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 374.35, ALogP 3.43, HBA 4, HBD 1, PSA 70.69, QED 0.76
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIKey: JISLYHZGPUPOHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 427.51, ALogP 3.82, HBA 6, HBD 2, PSA 90.04, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(Br)cc2)cc1
InChIKey: RBXABKBBGBVXSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 398.28, ALogP 1.82, HBA 4, HBD 3, PSA 101.29, QED 0.69
Compound (SMILES): COc1ccc(-c2c3oc(=O)c(C(=O)O)cc3cc3cc(C(=O)O)c(=O)oc23)cc1
InChIKey: PXEIGYMKOKMIOT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): COc1cccc(CNc2cc3c(=O)n4c(nc3cc2C)CCC4)c1O
InChIKey: YWVUFDZNTCBLDO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) self-induced aggregation measured after 48 hrs by ThT flourescence assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 351.41, ALogP 2.98, HBA 6, HBD 2, PSA 76.38, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)C1(N2CCCC2=O)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: BZTIQVPFGTXSNZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed type inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate by Cornish-Bowden plot analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 391.47, ALogP 3.1, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): O=C(O)c1cc2cc3cc(C(=O)O)c(=O)oc3c(O)c2oc1=O
InChIKey: ZZIRZFOBUDJXAR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 318.19, ALogP 1, HBA 7, HBD 3, PSA 155.25, QED 0.46
Compound (SMILES): C[C@H](Cc1ccccc1)Oc1ccc(-c2nnn(C[C@@H](N)CC(=O)O)n2)cc1
InChIKey: KXEKRRRRNMXMJG-PBHICJAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from recombinant human dopamine transporter by radioligand binding assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 381.44, ALogP 2.15, HBA 7, HBD 2, PSA 116.15, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1
InChIKey: ABNVITYPBOODBU-ZGELKJLSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 268.1 nM (pChEMBL 6.570000171661377)
Descriptors: MW 606.76, ALogP 6.35, HBA 6, HBD 1, PSA 69.26, QED 0.32
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1
InChIKey: RXSPMQWZEIHVDM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His-tagged GSK3beta expressed in Escherichia coli using RRRPASVPPSPSLS RHS(pS)HQRR as substrate incubated for 30 mins in presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.01, ALogP 4.51, HBA 5, HBD 3, PSA 103.01, QED 0.34
Compound (SMILES): Cc1ccc(CN2CCN([C@H]3CCCC[C@@H]3NS(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: YLZOEYZPTAYOIS-ZEQRLZLVSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: Activation of human TRPML3-YFP expressed in HEK293 cells incubated for 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 427.61, ALogP 3.4, HBA 4, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C4CCN(CC(=O)O)CC4)CC3)cc12
InChIKey: IPEXWMRLQXTKEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-labeled substrate measured after 1.5 hrs by TR-FRET LANCE method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.54, ALogP 4.02, HBA 5, HBD 2, PSA 81.69, QED 0.57
Compound (SMILES): CCN(c1ccccc1Cl)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: JDMIBYKRXNXICV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human HEK293T cells assessed as inhibition of 17beta-estradiol-induced transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 653.2, ALogP 6.72, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): COc1cc2nc(NC3CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC.O=C(O)C(F)(F)F
InChIKey: NDSGSTXTTGUGQD-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 assessed as NRAS phosphorylation in presence of 30 uM ATP
Measurement: IC50 = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 385.51, ALogP 3.51, HBA 7, HBD 2, PSA 71.54, QED 0.76
Compound (SMILES): COc1cc(CN2CCCCC2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XJPIMYAKYUJUQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.61, ALogP 5.61, HBA 6, HBD 0, PSA 50.97, QED 0.37
Compound (SMILES): COc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)NO)ccc1OC
InChIKey: OVBVBEVZAIJAKB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.35, ALogP 2.28, HBA 6, HBD 3, PSA 113.96, QED 0.41
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ccnc3ccc-2cc13
InChIKey: DYGXXDWUBBWKAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.58, ALogP 3.71, HBA 8, HBD 2, PSA 128.1, QED 0.34
Compound (SMILES): CNC(=O)CCCCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: ZLJFPDJEZABMJB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-peptide as a substrate pretreated for 15 mins followed by substrate addition
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 422.49, ALogP 2.89, HBA 9, HBD 3, PSA 150.77, QED 0.35
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)c(F)c2)c1
InChIKey: KWXLBZZHWIABCM-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): O=C1CCc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc21
InChIKey: ZKLWDLIUAFTPCZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.45, ALogP 2.8, HBA 5, HBD 0, PSA 45.67, QED 0.75
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)[C@H]4C[C@@H](OC)C4)C3)ncnc21
InChIKey: YEBGQWHXLHTRIR-BHYGNILZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD79b antibody-induced CD69 expression preincubated for 60 mins followed by anti-CD79b antibody stimulation and measured after 3 hrs by FACS analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.5, ALogP 2.02, HBA 9, HBD 0, PSA 108.15, QED 0.58
Compound (SMILES): Cc1cccc(S(=O)(=O)n2ccc3c(N4CCNCC4)nc4ccccc4c32)c1
InChIKey: IPEQZSDWFQRQIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in CHO-K1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 4631 nM (pChEMBL 5.329999923706055)
Descriptors: MW 406.51, ALogP 3.14, HBA 6, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIKey: HIZFYZYRTXCLOS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 in human A427 cells assessed as reduction in CDC2 phosphorylation at Tyr15 residue incubated for 24 hrs by sandwich ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 466.55, ALogP 3.5, HBA 9, HBD 2, PSA 113.45, QED 0.46
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O
InChIKey: PZCKLTWSXFDLLP-OGWOLHLISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.42, ALogP 1.49, HBA 10, HBD 3, PSA 162.32, QED 0.33
Compound (SMILES): O=C(O)CCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: AQANURZKWAQXDO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG stably expressed in HEK293 cell membranes measured after 90 mins by microbeta liquid scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.79, ALogP 3.65, HBA 6, HBD 1, PSA 90.13, QED 0.69
Compound (SMILES): O=C(Nc1ccc(OCCCCc2ccccc2)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVJDXAXTOWGORX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGI2 production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 549.09, ALogP 7.16, HBA 4, HBD 1, PSA 75.71, QED 0.2
Compound (SMILES): COc1cc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)cc(OC)c1OC
InChIKey: ODJNFVZOGFOZSK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma expressed in monkey CV1 cells assessed as receptor transactivation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.69, ALogP 4.89, HBA 9, HBD 1, PSA 114.04, QED 0.22
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(C#N)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(Cl)cc43)C[C@@H]21
InChIKey: ZFAJLXDLLITCGH-MZSWFSNMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO by QPatch assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 418.93, ALogP 4.97, HBA 4, HBD 1, PSA 70.71, QED 0.64
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)oc2ccccc12
InChIKey: HAEJYLYJHLPJHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped- flow CO2 hydration assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 428.5, ALogP 4.64, HBA 6, HBD 3, PSA 113.33, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(N)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: CQAHPRCEAIMOCG-CLRRHZRJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 472.63, ALogP 4.67, HBA 5, HBD 1, PSA 56.95, QED 0.64
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(O)cc4)c(=O)n(C)c3n2)cc1
InChIKey: CWORZSMRYNSMCN-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate incubated for 30 mins in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 459.55, ALogP 4.17, HBA 8, HBD 2, PSA 92.51, QED 0.39
Compound (SMILES): CC1(C)CN(c2cc(C(F)(F)F)cc3cncn23)CC[C@@]12NC(=O)NC2=O
InChIKey: UBMTZODMRPHSBC-INIZCTEOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 381.36, ALogP 2.17, HBA 5, HBD 2, PSA 78.74, QED 0.74
Compound (SMILES): CC(C)Cn1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: GKKZRQXWOXFPPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 659.74, ALogP 4.47, HBA 10, HBD 1, PSA 114.59, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-c2ccnc3[nH]c(-c4ccccc4)nc23)cc1C1CCCC1
InChIKey: AYDMRHKXWFMUFF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of human CAMKK1 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 383.45, ALogP 5.65, HBA 3, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): Nc1nc(Cl)c2nc(O)n(Cc3ccc(F)c(Cl)c3)c2n1
InChIKey: JVLVYHXAZQKASV-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.13, ALogP 2.61, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CCC2(c3ccccc3)NC(=O)NC2=O)CC1
InChIKey: TYWOUTWIECTKOD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC., Cat #930-ADB).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (25 mM Tris pH8.0, 2.5 μM ZnCl2, 0.01% CHAPS) containing TACE (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 5FAM-LAQAVRSSSRK-5TAMRA (5 L, 5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 75 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 2930 nM (pChEMBL 5.5329999923706055)
Descriptors: MW 406.49, ALogP 2.16, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: GIUIYYXTYIIFDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.39, ALogP 6.69, HBA 3, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): CCOCc1nc(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: KKVOZQKVYSKADL-SFHVURJKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 479.53, ALogP 3.12, HBA 8, HBD 1, PSA 103.12, QED 0.53
Compound (SMILES): O=C(CCCCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: MAPABPFPPIASSB-PIEKUKNPSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1007.25
Compound (SMILES): CCC(NC(=O)/N=C(\N)NCCCc1sc(N)nc1C)c1ccccc1
InChIKey: VKIMBPNGXDKNLX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 374.51, ALogP 2.73, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): COc1cc(Nc2nc(NCc3cccc(NC(=O)CCl)c3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: LRSSMJXTQUVHEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of N-terminal GST-fused human recombinant full length ZAP70 (1 to 619 residues) expressed in baculovirus-infected Sf21 cells using FAM-22 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 509.95, ALogP 3.38, HBA 9, HBD 4, PSA 144.9, QED 0.24
Compound (SMILES): Cc1cc(-c2c(C#N)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: QUNDXUVTKODMCV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by LC-MS analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.5, ALogP 3.91, HBA 9, HBD 0, PSA 101.07, QED 0.41
Compound (SMILES): CN(C)c1nccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc12
InChIKey: JJUFPIADJDYDIT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/ p25 expressed in bacterial expression system using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.37, ALogP 2.64, HBA 7, HBD 1, PSA 85.23, QED 0.61
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1cnn3ccc-2nc13
InChIKey: XDMMNOMHFKNRTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.55, ALogP 3.51, HBA 8, HBD 2, PSA 127.58, QED 0.35
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3[nH]c-2cc13
InChIKey: QBAIEFIZAFPNRW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.54, ALogP 3.13, HBA 8, HBD 3, PSA 151.85, QED 0.31
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21.[I-]
InChIKey: CIOBROXMDRKRND-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 436.56, ALogP 5.84, HBA 3, HBD 0, PSA 29.12, QED 0.33
Compound (SMILES): Cn1nc(C2CCOCC2)c2c3cc(-c4cncc(C(F)F)c4)ccc3ncc21
InChIKey: YSOQBYOYIBXQGO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6E cells using biotin-PEG2-SVEPPLSQETFSD as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 394.43, ALogP 5.02, HBA 5, HBD 0, PSA 52.83, QED 0.49
Compound (SMILES): CCCCOc1nc(OCC2(O)CCC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: IROXGRQWHAFNLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.54, ALogP 3.12, HBA 7, HBD 2, PSA 105.95, QED 0.55
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(Cc4ccc(C(=O)NO)cc4)CC3)c2cc1OC
InChIKey: LZLKAVIIBQTAGX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 530.63, ALogP 5.26, HBA 8, HBD 3, PSA 109.09, QED 0.2
Compound (SMILES): Nc1nc(Cl)c2nc(S)n(Cc3cc4c(cc3Br)OCO4)c2n1
InChIKey: WEPLDMSTKLFJNO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1787 nM (pChEMBL 5.75)
Descriptors: MW 414.67, ALogP 2.89, HBA 8, HBD 2, PSA 88.08, QED 0.5
Compound (SMILES): COc1ccc2nc(C(F)(F)F)nc(N(Cc3nc(-c4cccnc4)no3)C(C)C)c2c1
InChIKey: IBWVIJNKEWTBMH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in A2780/ADR cells preincubated for 30 mins followed by Hoechst 33342 addition and measured at 60 secs time interval for 120 mins by fluorescence assay
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 444.42, ALogP 4.52, HBA 8, HBD 0, PSA 90.06, QED 0.43
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(C#N)ccc43)C[C@@H]21
InChIKey: VGTIZFQOKBYTEW-GZUVAENFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 418.93, ALogP 4.97, HBA 4, HBD 1, PSA 70.71, QED 0.64
Compound (SMILES): CCn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2nc(OC)c(-c3nnn[nH]3)cc21
InChIKey: NCHZYOGPMBDRPR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT-15 cells assessed as inhibition of 14C acetate incorporation into histones measured after 24 hrs by scintillation counting based cellular histone assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.45, ALogP 3.2, HBA 8, HBD 2, PSA 114.63, QED 0.4
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1csc(c1)-c1ncnc3cc-2sc13
InChIKey: MQKXIAMASIXWJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 535.63, ALogP 4.53, HBA 9, HBD 2, PSA 123.17, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Positive allosteric modulator activity in mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as binding affinity of dyn A1-13 to orthosteric binding site at 0.3 uM coincubated with dyn A1-13 for 90 mins by radioligand competition binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 2937.41
Compound (SMILES): Cc1ccc(CN2CCS(=O)(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: RGMYFIVOQGMVRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 423.56, ALogP 1.29, HBA 5, HBD 1, PSA 100.78, QED 0.75
Compound (SMILES): CC(C)(F)c1noc(N2CCC(N(c3cc(OC4CCN(S(C)(=O)=O)CC4)ncn3)C(F)(F)F)CC2)n1
InChIKey: NTGWXGVFVHJWLL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 551.57, ALogP 2.86, HBA 10, HBD 0, PSA 117.79, QED 0.38
Compound (SMILES): CCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: SITBEFQCWFXBGL-IHVALESMSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 475.63, ALogP 4.39, HBA 4, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O
InChIKey: IMETZJNCTFQBLF-HDQFGVSYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll and rGFP-CAAX assessed as induction of recruitment of Galpha12 to cell membrane using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1623.89
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: NBELKEMVBFHPAA-GULCCPCXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 572.11, ALogP 5.44, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: CEGIOEDDDNGHNS-LVVLYVGBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 726.88, ALogP 0.94, HBA 7, HBD 10, PSA 263.2, QED 0.04
Compound (SMILES): O=C(CCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: UIFKYMJUYHLRDT-YZZVCRKCSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 979.19, ALogP 4.43, HBA 10, HBD 4, PSA 181.96, QED 0.15
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: PVXOGRBWNHUOLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as reduction in cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 8596 nM (pChEMBL 5.070000171661377)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)CCO)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: PPQHBKRFSKGEDN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 554.47, ALogP 2.81, HBA 6, HBD 3, PSA 124.01, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2ccc3c(C(=O)NCC4CCNCC4)c[nH]c3c2)cc1
InChIKey: TWDARRSXNPFGKY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B (49 to 96 residues)/NS3 (2 to 184 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.45, ALogP 3.44, HBA 3, HBD 3, PSA 80.71, QED 0.67
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1
InChIKey: WQWHPPMEWVYOCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 453.56, ALogP 4.45, HBA 6, HBD 0, PSA 50.97, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(Cl)cc3)CCS2(=O)=O)cc1
InChIKey: ZPOPHAPOVHGRIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 443.98, ALogP 1.64, HBA 5, HBD 1, PSA 100.78, QED 0.73
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UGFPTTBQYABSSY-OKACJEQYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 916.14, ALogP 0.56, HBA 12, HBD 9, PSA 280.52, QED 0.04
Compound (SMILES): CN(CCC=C1c2ccccc2C=Cc2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: MEMFHTLBWUGBRN-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 470.59, ALogP 5.13, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: FQXFPJCBQXLSMF-XNCCSTQDSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 activity in human RPMI-8226 cells using Ac-PAL-AMC as fluorogenic substrate incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.64, ALogP 0.45, HBA 7, HBD 3, PSA 146.44, QED 0.43
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2F)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: MKGIGQPTXXJMDY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His-tagged GSK3beta expressed in Escherichia coli using RRRPASVPPSPSLS RHS(pS)HQRR as substrate incubated for 30 mins in presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 530.6, ALogP 3.86, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: KTAQMOJYRBWDFK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 84.24 nM (pChEMBL 7.070000171661377)
Descriptors: MW 618.75, ALogP 5.98, HBA 6, HBD 3, PSA 133.24, QED 0.2
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)ncn1
InChIKey: PFOOSTYYGDXTKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.42, ALogP 6.13, HBA 5, HBD 3, PSA 88.17, QED 0.34
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)Cc1ccc(Cl)cc1
InChIKey: OHHCIRJUIDNYFH-IZZNHLLZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Pseudo-irreversible inhibition of equine serum BuChE assessed as binding affinity in an equilibrium state using butyrylthiocholine iodide as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.09, ALogP 8.43, HBA 3, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): CCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OCC
InChIKey: VINMKZJKPGADJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 330.36, ALogP 0.24, HBA 7, HBD 2, PSA 124.79, QED 0.54
Compound (SMILES): Cc1cccc(C)c1CN1CC(C(N)=O)Oc2ccccc21
InChIKey: JXBOBTYCILJUPV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 296.37, ALogP 2.56, HBA 3, HBD 1, PSA 55.56, QED 0.95
Compound (SMILES): Cc1c(NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIKey: SWPZLABVLATEQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped- flow CO2 hydration assay
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 388.41, ALogP 1.86, HBA 5, HBD 4, PSA 143.53, QED 0.51