lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2cn(Cc3ccccc3)cn2)[C@@]12C(=O)Nc1ccc(F)cc12
InChIKey: DFSBCECRCZKMPF-IKSSWHGMSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 504.56, ALogP 3.97, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): COc1ccc(C2(C3CC(=O)O[C@@H]3CO[Si](C)(C)C(C)(C)C)SCCCS2)cc1OC
InChIKey: RLHUTOGLAZWVIM-UUSAFJCLSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of recombinant human DNA topoisomerase-2alpha assessed as decrease in relaxation of supercoiled pBR322 DNA after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 484.76
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(C2CC2)n1
InChIKey: KGKMRISCONMUFP-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 403.44, ALogP 1.54, HBA 6, HBD 2, PSA 119.97, QED 0.55
Compound (SMILES): C=Cc1cc(Cn2nc(C(=O)O)cc2C)c2nc(N3CC=CCC3)sc2c1
InChIKey: HCVCFPMUVHCWGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 380.47, ALogP 3.96, HBA 6, HBD 1, PSA 71.25, QED 0.68
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: KWZVERCJPVMJMB-SANMLTNESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 88.77 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.6, ALogP 3.09, HBA 5, HBD 5, PSA 124.35, QED 0.2
Compound (SMILES): CC(=O)c1cnc(N2CCC(c3coc4c(N5CCc6cc(S(C)(=O)=O)ccc65)ncnc34)CC2)nc1
InChIKey: NTYGLVPCHNBPKP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 518.6, ALogP 3.7, HBA 10, HBD 0, PSA 122.39, QED 0.36
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(C)c1=O
InChIKey: DKZZXTNHRMRUPL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 393.87, ALogP 3.02, HBA 5, HBD 3, PSA 100.43, QED 0.5
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)NC(=O)N(Cc1cccc(OC)c1OC)C2
InChIKey: FBKWXZOIJBUPRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 423.45, ALogP 1.84, HBA 7, HBD 2, PSA 129.42, QED 0.69
Compound (SMILES): Cc1ccc(-c2cnc(N)c(-c3cnn(C)c3)c2)cc1
InChIKey: JBNFPUPGGQWNBG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human wild type GST-tagged LRRK2 (970 to 2527 residues) preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.33, ALogP 3.04, HBA 4, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OC1CCCC1)CC(=O)N2
InChIKey: ZYVFCYREQNVWLK-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 353.39, ALogP 2.19, HBA 7, HBD 2, PSA 110.61, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)cn2)cc1
InChIKey: BWCIQTHYOXDHJT-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.49, ALogP 0.99, HBA 6, HBD 4, PSA 137.49, QED 0.39
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: HQPOHZILTINXAI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 480, ALogP 6.34, HBA 4, HBD 0, PSA 48, QED 0.38
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(NC(=O)c4cccc(N)c4)cc3)c2)n1C
InChIKey: MJUMMJXVFYUVJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 524.63, ALogP 6.59, HBA 7, HBD 3, PSA 97.86, QED 0.16
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cn(CCOCCOCCOCCOCCOCCn3cc(COC(=O)C4=C(C)NC(C)=C(C(=O)OCC)C4c4c(-c5ccc(Br)cc5)noc4C)nn3)nn2)C1c1c(-c2ccc(Br)cc2)noc1C
InChIKey: XZJALWZAKPYVSJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1331.08
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n([C@H]3CCCNC3)c2n1
InChIKey: DAGZBPRGFBEYDJ-VIFPVBQESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 353.25, ALogP 3.24, HBA 4, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cc(C#CCN(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: VAEQURLTVRZWMG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 566.65, ALogP 6.28, HBA 7, HBD 0, PSA 42.76, QED 0.18
Compound (SMILES): Oc1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: JBOCXWYPXHSPIZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 314.35, ALogP 4.14, HBA 5, HBD 2, PSA 70.93, QED 0.59
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1cccc(/C=C/c2ccccc2)c1
InChIKey: QADUAFROVPFOPY-CCEZHUSRSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of MBP-tagged human CYP24A1 expressed Escherichia coli BL21-Gold(DE3) incubated for 25 mins in presence of Adx, AdR 1,25(OH)2D3 and NADPH by HPLC method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.49, ALogP 5.07, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2ccc3ccccc3c2)cc1
InChIKey: DJLTYYCIGWOEDE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 305.33, ALogP 3.47, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): COc1ccc(-c2c(O)cc3c(c2O)C(=O)c2c(O)cc(C)cc2C3=O)cc1
InChIKey: SNNIWGCXOFBJHD-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 376.36, ALogP 3.56, HBA 6, HBD 3, PSA 104.06, QED 0.49
Compound (SMILES): CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCC(C)C)cc1
InChIKey: CCFZFGYTYAHOAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 961.8 nM (pChEMBL 6.019999980926514)
Descriptors: MW 367.45, ALogP 4.98, HBA 5, HBD 0, PSA 70.19, QED 0.42
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1CCNCC1.Cl.Cl.Cl
InChIKey: LQJROWQHWSAGIL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 306.46, ALogP 1.42, HBA 6, HBD 3, PSA 79.1, QED 0.63
Compound (SMILES): C[C@H]1CCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)nn1
InChIKey: SUOCLMQEGPMEFT-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 431.52, ALogP 1.7, HBA 8, HBD 0, PSA 88.1, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: TWCBOWSZHSKFOM-TYRCXDFJSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to C-terminal FLAG-tagged human ERK2 expressed in Escherichia coli (DE3) after 30 mins by fluorescence polarization assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2732.28
Compound (SMILES): CC1(C)CCc2nc(SSc3nc4c(s3)CC(C)(C)CC4)sc2C1
InChIKey: ZDPARBQHOMADRG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 396.67, ALogP 6.43, HBA 6, HBD 0, PSA 25.78, QED 0.56
Compound (SMILES): COc1cccc(-c2cc(C[C@H](CP(=O)(O)[C@@H](N)CCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)on2)c1
InChIKey: WWZWLDVQUBJSGD-TZFWCWEWSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 604.64, ALogP 3.91, HBA 7, HBD 4, PSA 170.77, QED 0.15
Compound (SMILES): O=C1CC(Cc2ccccc2)=NO1
InChIKey: JNFSCUMWNDGKMZ-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 175.19, ALogP 1.53, HBA 3, HBD 0, PSA 38.66, QED 0.64
Compound (SMILES): O=c1cc(OCc2cccc(Cl)c2)nc2n1CCOC2
InChIKey: QXRWVCAOQFLDKQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 292.72, ALogP 2.01, HBA 5, HBD 0, PSA 53.35, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: OEJPFDFCLPFTCT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 32230 nM (pChEMBL 4.489999771118164)
Descriptors: MW 322.62, ALogP 3.68, HBA 2, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): COc1ccc(Nc2nc(N3CC[C@H](NC(=O)c4ccc(C(=O)O)cc4)C3)nc3scnc23)cc1OC
InChIKey: GRGCZORIQMQMAN-KRWDZBQOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 520.57, ALogP 3.55, HBA 10, HBD 3, PSA 138.8, QED 0.32
Compound (SMILES): CCCCCCCCOc1ccc(-n2cc(C(=O)O)nn2)cc1C#N
InChIKey: CWNLPWHYDIRYOE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.4, ALogP 3.58, HBA 6, HBD 1, PSA 101.03, QED 0.66
Compound (SMILES): Cc1[nH]nc(O)c1C(c1ccc(OCc2ccncc2)cc1)c1c(O)n[nH]c1C
InChIKey: HSQRCMCFCODCBI-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminal MBP-tagged human CYP24A1 expressed in Escherichia coli assessed as reduction in hydrolase activity incubated for 25 mins using Adx, AdR and 1,25(OH)2D3
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.43, ALogP 3.32, HBA 6, HBD 4, PSA 119.94, QED 0.4
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: UURFBBIGVVUBPS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.97, ALogP 6.4, HBA 4, HBD 0, PSA 70.4, QED 0.31
Compound (SMILES): Oc1ccc(-c2cc3cc(O)cc(O)c3[se]2)cc1
InChIKey: NXNJSGIETCZVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 305.19
Compound (SMILES): CC1(c2ccc(/C=C/c3nnc(CO)o3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: JAWIDLAPCJNQSQ-YIXHJXPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 457.51, ALogP 4.9, HBA 6, HBD 2, PSA 82.62, QED 0.44
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QKYQDOVWDSQOGH-BESZUINWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1125.31
Compound (SMILES): C1CC(C23CC4CC(CC(C4)C2)C3)CCN1
InChIKey: ORGZLVBPZPBUEU-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed in Xenopus laevis oocytes at pH 5.5 after 2 mins at -20 mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 219.37, ALogP 3.2, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCOC(CN)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: IRJPFDIPVFCWOH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 422.45, ALogP 1.42, HBA 9, HBD 1, PSA 132.43, QED 0.63
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-n3ccnc3)sc12
InChIKey: HGLYSFXUKFDLND-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.43, ALogP 1.74, HBA 7, HBD 3, PSA 97.86, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1
InChIKey: MWBNPBNXIXNYRM-ROMGYVFFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 8550.9 nM (pChEMBL 5.070000171661377)
Descriptors: MW 453.95, ALogP 3.57, HBA 4, HBD 1, PSA 92.83, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2cnccc2NS(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: ZJDKAJHPUAUZFI-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.45, ALogP 4.57, HBA 4, HBD 1, PSA 82.85, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: BXCNYNPQLGXJGR-MEWJZHJYSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-1 expressed in Escherichia coli XL1 blue by competitive fluorescence polarization assay
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 752.67, ALogP 1.08, HBA 16, HBD 6, PSA 201.26, QED 0.08
Compound (SMILES): CCCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: PLBHVOJLFQGHAQ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 463.5, ALogP 5.34, HBA 4, HBD 1, PSA 54.04, QED 0.63
Compound (SMILES): O=C1COc2ccc(CNC(=O)c3nc4scc(CCc5ccccc5)c4c(=O)[nH]3)cc2N1
InChIKey: CSGNSDMLNGXHMQ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 catalytic domain (99 to 269 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 460.52, ALogP 3.03, HBA 6, HBD 3, PSA 113.18, QED 0.41
Compound (SMILES): COc1cc2nc(NCCCCC(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: PZFSXMLFZTZWAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 415.58, ALogP 4.39, HBA 7, HBD 2, PSA 71.54, QED 0.56
Compound (SMILES): C/C=C/CN(C)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: GFFGRXXFCPSYPA-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 231.34, ALogP 3.02, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cc1nc(C)c(/C=C2\CN(C(C)C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)nc1C
InChIKey: ZRHLQGZAZUHZHX-VDEHPEQNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells preincubated for 10 mins followed by ATP addition measured after 1 hr by DELFIA/Time-Resolved fluorometry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.55, ALogP 3.88, HBA 6, HBD 0, PSA 71.87, QED 0.72
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2C)CC1
InChIKey: MYUASMLCKODDJG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 472.47, ALogP 6.44, HBA 2, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3C(=O)OC[C@H]3CC[C@@H]2[C@@]1(C)/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: MBNGICLNOSVRPE-SAECBALGSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.63, ALogP 6.62, HBA 5, HBD 0, PSA 65.49, QED 0.41
Compound (SMILES): O=C1NC(=S)S/C1=C\c1csc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: SCXFSQBJXAMPGL-YHYXMXQVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 388.42, ALogP 4.2, HBA 6, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NTJLKILNBCUAPW-QFNGMZDJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1004.64
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4ccc(C(F)(F)F)cc4)c(F)cc3F)cc1CC2
InChIKey: SRAZYCJTZIEEEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 579.53, ALogP 6.67, HBA 4, HBD 3, PSA 87.3, QED 0.23
Compound (SMILES): Cc1ccc(-c2[nH]c3ccc(NC(=O)C(F)(F)F)cc3c(=O)c2-c2ccc(C)cc2)cc1
InChIKey: SRGUHRCIZYWNIM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 436.43, ALogP 5.98, HBA 2, HBD 2, PSA 61.96, QED 0.42
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(I)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: SBTNHBPBMKICGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 605.89, ALogP 4.87, HBA 3, HBD 1, PSA 100.48, QED 0.26
Compound (SMILES): O=C(Cc1ccc(NC(=O)CCCCCCC(=O)Nc2ccccc2)cc1)NO
InChIKey: WSTNZVSCTPHUJM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.48, ALogP 3.65, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: YMHVLTFYXPZXNN-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 507.47, ALogP 3.35, HBA 6, HBD 2, PSA 119.97, QED 0.35
Compound (SMILES): CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3cccnc3)cc1)CCC2
InChIKey: KPGRLIZBHYVATJ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.42, ALogP 2.04, HBA 5, HBD 1, PSA 82.61, QED 0.83
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)no3)nc2n(CCC)c1=O
InChIKey: JXBFQNLEXOSTHP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 560.53, ALogP 3.81, HBA 9, HBD 1, PSA 128.25, QED 0.33
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1
InChIKey: KXVAXYGXBGTHLP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 554.14, ALogP 6.08, HBA 7, HBD 3, PSA 70.68, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIKey: KSYRLJMOCSMZPY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 439.43, ALogP 4.49, HBA 6, HBD 1, PSA 76.87, QED 0.37
Compound (SMILES): O=C(C1CCN(c2cc(Oc3cccc(F)c3F)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: FJUWCHUKTODTLJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 450.49, ALogP 4.35, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): CN1CC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2C12C(=O)c1ccccc1C2=O
InChIKey: UKBXFMXMWOETML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by spectrophotometric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 405.37, ALogP 1.46, HBA 7, HBD 0, PSA 117.9, QED 0.32
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C(C)=O)CC5)cc4)n[nH]c3c2)c1F
InChIKey: URZRQIDVBBEEHP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 505.53, ALogP 4.44, HBA 5, HBD 2, PSA 90.56, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)c(C)c3)c(C#N)c2)cc1
InChIKey: NXHZQQDDJBSHOJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.92, ALogP 5.07, HBA 5, HBD 2, PSA 108.29, QED 0.54
Compound (SMILES): O=C(COc1ccc2cc(C(=O)Nc3ccc(F)cc3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: ZKCZWJVLGKHHAV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5A SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 620.42, ALogP 3.87, HBA 7, HBD 6, PSA 200.95, QED 0.13
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCC1
InChIKey: SCIXFRYGPQRGRB-XMSQKQJNSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 472.99, ALogP 4.37, HBA 5, HBD 0, PSA 58.56, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: SJOQDGYJJVWVGL-IVDSFYENSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1715
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4ccc(Cl)cc4Cl)cc3)cc2n1
InChIKey: JXZUQLGBYDHSAH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.36, ALogP 5.99, HBA 4, HBD 3, PSA 75.86, QED 0.34
Compound (SMILES): CCOc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIKey: VJUGYTVYSZPUPZ-JRFJLEBRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 555, ALogP 5.65, HBA 7, HBD 1, PSA 87.49, QED 0.45
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1ccccc1C#N)CC(=O)N2
InChIKey: MRFJODVNCAZBSQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.4, ALogP 2.32, HBA 8, HBD 2, PSA 134.4, QED 0.54
Compound (SMILES): O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCc3cccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])cc6)cc(=O)c45)n3)c12.[Na+].[Na+].[Na+].[Na+]
InChIKey: CDPVTTUTHBLUJO-UHFFFAOYSA-J
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Allosteric inhibition of full length human plasmin by using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 963.86, ALogP 4.51, HBA 19, HBD 4, PSA 346.17, QED 0.1
Compound (SMILES): FC(F)(F)c1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: RKKCETDJEOCIOI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 491.54, ALogP 4.95, HBA 9, HBD 2, PSA 88.09, QED 0.5
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3cccc(Cl)c3)n2)CC1
InChIKey: HGWLFFJXOMIGNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 318.81, ALogP 1.45, HBA 6, HBD 1, PSA 71.17, QED 0.92
Compound (SMILES): NC(=O)c1[nH]cc(-c2ccncc2)c1C(F)(F)F
InChIKey: RKTPHHQXNCHBCF-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 255.2, ALogP 2.19, HBA 2, HBD 2, PSA 71.77, QED 0.86
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2c3cn(-c4ccccc4)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: KGAWGTFCWHZSEN-MDWZMJQESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 595.02, ALogP 3.98, HBA 9, HBD 2, PSA 148.13, QED 0.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3csc4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XOYNYWSBYRIQSE-WDMUSLQMSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 2198.72
Compound (SMILES): COc1ccc(CC2SC(=O)NC2=O)c(OC)c1
InChIKey: KGQRHOMYUSKNBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 267.31, ALogP 1.6, HBA 5, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: IYJYZOJIOGICFK-KTKRTIGZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 391.47, ALogP 2.76, HBA 3, HBD 2, PSA 92.5, QED 0.74
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2cc3ccc(O)cc3oc2=O)CC1
InChIKey: MWRKONWQKZWDTC-VWLOTQADSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 590.63, ALogP 2.55, HBA 8, HBD 3, PSA 158.49, QED 0.17
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-HZPDHXFCSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: SEZVRPQWHPBGHU-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 536.87, ALogP 3.47, HBA 7, HBD 2, PSA 121.93, QED 0.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GSRUEHGYTXEHNW-SCAUYZQSSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 2094.58
Compound (SMILES): CCC(NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC)cc1
InChIKey: ZBWPJJWTCWSYEM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 324.38, ALogP 2.93, HBA 5, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: MDJYHWLDDJBTMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 364.53, ALogP 5.53, HBA 2, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2cc(-c3ccncc3)c[nH]2)c1
InChIKey: CDRCHNJBVCLMFS-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.47, ALogP 4.62, HBA 3, HBD 3, PSA 69.81, QED 0.44
Compound (SMILES): N/C(=N\O)c1ccc(/C=C/c2ccc(O)c(F)c2)cc1
InChIKey: PWKFGZHLSAFZIU-OWOJBTEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay
Measurement: IC50 = 492.58 nM (pChEMBL 6.309999942779541)
Descriptors: MW 272.28, ALogP 2.8, HBA 3, HBD 3, PSA 78.84, QED 0.26
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc(C)nc2c(Cc3ccccc3)cn(C)c12.Cl
InChIKey: TYDCMVOQOGRFHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition measured after 10 mins by ELISA method
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 398.51, ALogP 4.96, HBA 5, HBD 0, PSA 43.18, QED 0.49
Compound (SMILES): CC1(C)[C@@H]2CC(=O)[C@@]1(C)C[C@@H]2O
InChIKey: DJQYBVLXBVJHMU-MATHAZKKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate after 30 mins
Measurement: IC50 = 17580 nM (pChEMBL 4.75)
Descriptors: MW 168.24, ALogP 1.37, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): Cc1cc2cc(C)c1CCOC(=O)Nc1cccc(c1)CN(C)C(=O)C2Nc1ccc2cc[nH]c(=O)c2c1
InChIKey: JQCLGDHGXLLRCZ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor activated recombinant human coagulation factor 7a expressed in hamster BHK cells using S2288 as substrate pretreated for 15 mins with substrate followed by enzyme and tissue factor addition measured for 60 mins
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 510.59, ALogP 5.06, HBA 5, HBD 3, PSA 103.53, QED 0.35
Compound (SMILES): O[C@@H](c1cccnc1-c1cc(Cl)cc(Cl)c1)C(c1cccnc1)c1cccnc1
InChIKey: ZRXWXSZEIJIKNS-QHCPKHFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 422.32, ALogP 5.71, HBA 4, HBD 1, PSA 58.9, QED 0.45
Compound (SMILES): CN(Cc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F)CC(F)(F)F
InChIKey: RHXHFXVYZBDQQN-AWEZNQCLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.39, ALogP 3.63, HBA 4, HBD 1, PSA 41.62, QED 0.83
Compound (SMILES): O=C(Cn1c(-c2ncco2)cc2cc(F)ccc21)NCc1nc2ccccc2[nH]1
InChIKey: VERHZRWOVSXMOW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 389.39, ALogP 3.63, HBA 5, HBD 2, PSA 88.74, QED 0.48
Compound (SMILES): CCNc1ccc(NC(=O)c2c(-c3ccccc3)noc2CO)cc1
InChIKey: XWCHAJJAWQWFQH-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.38, ALogP 3.52, HBA 5, HBD 3, PSA 87.39, QED 0.64
Compound (SMILES): Clc1cccc(-c2ccnc3[nH]ncc23)c1
InChIKey: IEOSMIUCSRKLEO-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 229.67, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIKey: CZCWQBDOFRCPHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 563.02, ALogP 6.31, HBA 4, HBD 1, PSA 48.47, QED 0.3
Compound (SMILES): COC1CCN(c2ccc3c4c(cccc24)C(=O)N(c2cc4c(cc2C)n(C)c(=O)n4C)C3=O)CC1
InChIKey: GGJRFYLWAXMCNR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 484.56, ALogP 3.75, HBA 7, HBD 0, PSA 76.78, QED 0.41