lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: WJUHXMARLBETGC-UVTDLJFLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125I]BHSP binding to neurokinin receptor 1 in rat brain synaptosomes
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1264.52
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(NCc3ccc(C(F)(F)F)cc3)ncn2)c1
InChIKey: LUHBWVAXTKHPEC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 436.82, ALogP 5.08, HBA 5, HBD 2, PSA 76.14, QED 0.51
Compound (SMILES): O=C(c1ccc(Cn2ccnc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: CEHPTEMCMQNUPY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using androstenedione as substrate assessed as reduction in 3H2O formation preincubated for 5 mins in presence of NADPH followed by microsomal protein addition and measured after 3 hrs
Measurement: IC50 = 2531 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.41, ALogP 4.83, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)c(F)c1
InChIKey: JONJATYOSABZNY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin T1 in presence of ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.58, ALogP 3.42, HBA 7, HBD 2, PSA 95.39, QED 0.51
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(C(F)(F)F)cc1
InChIKey: LEMSELQAQCAVBH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 416.39, ALogP 5.62, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): CCCc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: RWSMWULZAUWEOZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 485.64, ALogP 4.49, HBA 8, HBD 2, PSA 82.34, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(-n2cc(COc3ccc(/C=N/Nc4nnc(-c5ccccc5)c(-c5ccccc5)n4)cc3)nn2)cc1
InChIKey: OKRLXROZFLVKOV-BIZUNTBRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 11420 nM (pChEMBL 4.940000057220459)
Descriptors: MW 569.59, ALogP 5.72, HBA 11, HBD 1, PSA 146.14, QED 0.12
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4cccc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: FXYNHVQSAANDCY-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 438.51, ALogP 5.21, HBA 5, HBD 2, PSA 86.17, QED 0.46
Compound (SMILES): CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)s3)N2C1=O
InChIKey: VJRFKHSBKSOGIJ-CXAGYDPISA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 430.33, ALogP 4.29, HBA 3, HBD 1, PSA 56.41, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)cc1
InChIKey: QLKFFDXMCXAQKD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.5, ALogP 5.65, HBA 4, HBD 1, PSA 65.94, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: NRKOGCMZGDIGQE-IDXZMYIGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human Y1R expressed in myo-[2-3H]-inositol labelled African green monkey COS7 cells coexpressing chimeric Galphadelta6qi4myr protein assessed as accumulation of [2-3H]-IP after 1 hr by scintillation counting analysis
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 5919.6
Compound (SMILES): Cc1ncc(-c2ccc3nc(Nc4cnn(C5CCN(C)CC5)c4)nc(OC4(C)CC4)c3n2)cn1
InChIKey: CQJRPQYVVGQEFN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 471.57, ALogP 3.93, HBA 10, HBD 1, PSA 106.77, QED 0.45
Compound (SMILES): COc1cccc(CCNc2nc3cc(C(=O)O)ccc3c3cncnc23)c1
InChIKey: JLSRVJYBKQUFNV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.4, ALogP 3.54, HBA 6, HBD 2, PSA 97.23, QED 0.5
Compound (SMILES): Cc1c(C(=O)NC(CCCCN)C(=O)Nc2ccccc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: LOZUEVLQTHCZMK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 424.55, ALogP 3.34, HBA 4, HBD 4, PSA 117.08, QED 0.49
Compound (SMILES): Cc1nn(C)c2ccc(N(C(=O)NCCCn3cncc3C)C3CCCCC3)cc12
InChIKey: VPJVEARSRKGSRM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 408.55, ALogP 4.33, HBA 5, HBD 1, PSA 67.98, QED 0.62
Compound (SMILES): Cc1cc(Cc2cccc(Cl)c2)cc(=O)n1C[C@H]1C[C@@H]1C#N
InChIKey: PXTAJNKKGYDNHS-HZPDHXFCSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 312.8, ALogP 3.56, HBA 3, HBD 0, PSA 45.79, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc3ccn(Cc4ccc(C(=O)O)cc4)c3c2)cc1
InChIKey: VVDYSPPYKLMQBC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 426.52, ALogP 5.94, HBA 3, HBD 2, PSA 71.33, QED 0.41
Compound (SMILES): C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21
InChIKey: OSOHXUSZEVLQCS-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 367.38, ALogP 2.7, HBA 6, HBD 2, PSA 80.55, QED 0.64
Compound (SMILES): O=C(O)c1cnc(N2C(=O)CCc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)ccc32)c(Cl)c1
InChIKey: CFPYOIGXQRCSBG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR incubated for 1 hrs by alphascreen assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 584.84, ALogP 7.46, HBA 6, HBD 1, PSA 105.76, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: BBVBFSLMXAHECA-KYXKHTIRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1044.32
Compound (SMILES): C[C@]12C[C@@H](F)C(=O)C=C1[C@H](F)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: SPSZHNVVPABXFD-SOSWDBSXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.4, ALogP 3.98, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CN(CC[C@@H]1CC[C@H](CNC(=O)c2cc3ccccc3[nH]2)C1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: UWXLBLFCZDJRKI-CNNODRBYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 471.61, ALogP 3.9, HBA 4, HBD 3, PSA 85.92, QED 0.38
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: OSUMYBVHUTVIMZ-UIICDIJFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged KRAS G12D mutant (unknown origin) using biotinylated KRPep-2d as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 615.66, ALogP 5.52, HBA 8, HBD 1, PSA 83.84, QED 0.29
Compound (SMILES): Cc1cc(Cn2nc(Br)cc2Cl)cc(=O)n1C[C@H]1C[C@@H]1C#N
InChIKey: SKDDVCIQXLNTPS-VXGBXAGGSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 381.66, ALogP 2.98, HBA 5, HBD 0, PSA 63.61, QED 0.82
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nnc(Cc4c[nH]c5ccccc45)o3)sc2c1
InChIKey: SHJMZZBCCMGJGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 465.56, ALogP 4.88, HBA 8, HBD 2, PSA 105.93, QED 0.31
Compound (SMILES): Cc1ccc2c(c1)nc(CCc1coc3ccc(Br)cc3c1=O)n2-c1ccccc1
InChIKey: KQQITSXTVXFAJM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 459.34, ALogP 5.99, HBA 4, HBD 0, PSA 48.03, QED 0.33
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCNCC1
InChIKey: LUCDFJOMFNTRJV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 428.5, ALogP 2.22, HBA 9, HBD 3, PSA 113.99, QED 0.42
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c1OC
InChIKey: OGXVGSHMFIOASG-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 543.63, ALogP 4.18, HBA 8, HBD 4, PSA 137.58, QED 0.32
Compound (SMILES): FC(F)(F)c1noc(-c2ccc(CCN3CCC(Nc4nc5ccccc5[nH]4)CC3)cc2)n1
InChIKey: FUQSXIQIHGWZKY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.47, ALogP 4.75, HBA 6, HBD 2, PSA 82.87, QED 0.44
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(F)cc2)n1)c1ccc(Br)cc1
InChIKey: KFAPWEXTUUYWLW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 636.46, ALogP 8.29, HBA 6, HBD 1, PSA 82.45, QED 0.16
Compound (SMILES): Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: RUTNDZBOBDVEPC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.49, ALogP 3.92, HBA 6, HBD 4, PSA 138.17, QED 0.36
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(S(=O)(=O)Cc2ccccc2)s1
InChIKey: UOOSOMLVONDWBP-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 395.49, ALogP 2.18, HBA 9, HBD 1, PSA 114.8, QED 0.64
Compound (SMILES): O=C(CNc1ccc(C(=O)/C=C/c2ccccc2)cc1)N[C@H]1CCOC1=O
InChIKey: AAUXSTRYZCLMFC-QKIXSCASSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity against LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 by spectrophotometric assay
Measurement: IC50 = 62540 nM (pChEMBL 4.199999809265137)
Descriptors: MW 364.4, ALogP 2.43, HBA 5, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: ARFAFOAPBXHFTC-BHHKEHIISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 59979.11 nM (pChEMBL 4.21999979019165)
Descriptors: MW 300.4, ALogP 2.84, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2/C(=N/OCCO)NC[C@H]2c2c(F)cc(OC)cc2F)cc1
InChIKey: KHUJKCOEDZNOPL-KXBFYZLASA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK293 cells assessed as increase in calcium flux incubated for 45 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 450.44, ALogP 2.18, HBA 6, HBD 4, PSA 113.44, QED 0.36
Compound (SMILES): COc1cc(F)c([C@@H]2CN(CC3CC3)C(=O)[C@H]2NC(=O)NC2(c3cccc(C)n3)CC2)c(F)c1
InChIKey: DAYFGKINFDGJBM-JTSKRJEESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 470.52, ALogP 3.37, HBA 4, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): Cc1nc2cc(NC(=O)c3cc4sc(N5CCC(C(=O)N(C)C)CC5)nc4s3)ccc2o1
InChIKey: AIMDOKRPWXBXFC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.59, ALogP 4.36, HBA 8, HBD 1, PSA 91.57, QED 0.48
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43CI)[C@@H]1CCC2=O
InChIKey: RGPSVNKRRITNKQ-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 410.3, ALogP 4.28, HBA 2, HBD 0, PSA 34.14, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCNc1cccc2c1C(=O)N(C1CCC(=O)NC1)C2=O)C(=O)NC
InChIKey: QWEQEUAEPGHNCQ-PQRLSZSZSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 deacetylase activity measured after preincubation by HPLC method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 861.16, ALogP 5.41, HBA 11, HBD 5, PSA 185.66, QED 0.03
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6ccsc6)c5c4)[nH]n3)cc2)CC1
InChIKey: BNOFHGMDIATJED-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 511.66, ALogP 5.29, HBA 7, HBD 3, PSA 90.87, QED 0.28
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: LSMJJBWHHVSMEL-LJAQVGFWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 613.72, ALogP 3.01, HBA 6, HBD 3, PSA 137.15, QED 0.2
Compound (SMILES): O=C(NCc1ccccc1)c1cc(Cl)cc(C(=O)Nc2ccccc2)c1
InChIKey: YLFDFYBJVIURMX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.83, ALogP 4.52, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3
InChIKey: NJZNNXDITCGBSK-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cells assessed as inhibition of LPI-induced receptor activation by measuring beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.54, ALogP 4.07, HBA 6, HBD 0, PSA 62.47, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1
InChIKey: ZJUJLOMPMOEZNY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 440.57, ALogP 2.74, HBA 7, HBD 1, PSA 83.36, QED 0.61
Compound (SMILES): Cl.Oc1cccc2ccc(/C=C/C3=CCN(Cc4cccc(Br)c4)CC3)nc12
InChIKey: FOQIUADYNAEWEC-BXTVWIJMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.34, ALogP 5.55, HBA 3, HBD 1, PSA 36.36, QED 0.6
Compound (SMILES): CC1(N2CCC(c3cc4cc(NC(=O)Cc5ccncc5)ncc4cc3Cl)CC2)COCC1O
InChIKey: FJNNPJBYAYQEQG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate by Lantha screen assay
Measurement: IC50 = 0.08128 nM (pChEMBL 10.09000015258789)
Descriptors: MW 481, ALogP 3.79, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): C=CC(=O)N1CCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1c(OCCCF)cc2F
InChIKey: FYOKMYZVCLTWDU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 531.61, ALogP 6.81, HBA 6, HBD 1, PSA 72.28, QED 0.23
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccccc4C3)ccc2O)cc1C
InChIKey: AXEQZLWHIYQNKM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity HSP90alpha (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 375.49, ALogP 5.32, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(-c3cccnc3)cc2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: LJQVZLFSJBQAQB-ROUUACIJSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 514.54, ALogP 4.3, HBA 7, HBD 2, PSA 92.27, QED 0.4
Compound (SMILES): O=C(O)CCC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: FMKMBPTYONGDPG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.48, ALogP 3.3, HBA 4, HBD 1, PSA 91.75, QED 0.72
Compound (SMILES): Cc1cc(C(=O)Nc2cc(F)cc(-c3ccc4c(c3)OCCO4)c2C)ncc1CNCCO
InChIKey: RSDOHCRGMFQRJC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 451.5, ALogP 3.61, HBA 6, HBD 3, PSA 92.71, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1)N1Cc2ccc(Cl)cc2C1
InChIKey: QJADABDCFYXZDB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using S6-peptide as substrate in presence of [33P]-ATP by HTRF assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 420.9, ALogP 4.52, HBA 3, HBD 2, PSA 78.09, QED 0.64
Compound (SMILES): CC(=O)N1CCN(c2cnc(Nc3cc4c(cn3)ncc(=O)n4-c3ccc(N)cc3)cc2C)CC1
InChIKey: ZLZSKQVNTLWRLW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 470.54, ALogP 2.48, HBA 9, HBD 2, PSA 122.27, QED 0.44
Compound (SMILES): O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: DTXAVVXHYZEELQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 592.68, ALogP 4.98, HBA 10, HBD 1, PSA 141.27, QED 0.12
Compound (SMILES): CCS(=O)(=O)n1ncc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: ZJDJVDJLQMGLBM-RPVQJOFSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 412.46, ALogP 1.53, HBA 7, HBD 1, PSA 90.45, QED 0.82
Compound (SMILES): COc1cc(CNC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)ccc1O
InChIKey: BOEPDGYQOBXTOD-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 437.52, ALogP 3.92, HBA 6, HBD 3, PSA 100.55, QED 0.54
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2ccc3ccccc3c2)o1
InChIKey: VKMRSPBWCHPFNO-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 447.58, ALogP 5.14, HBA 5, HBD 1, PSA 75.44, QED 0.41
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6ccccc6)c5c4)[nH]n3)c(F)c2)CC1
InChIKey: NRTCRJAEOGQJJA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 11.13 nM (pChEMBL 7.949999809265137)
Descriptors: MW 523.62, ALogP 5.37, HBA 6, HBD 3, PSA 90.87, QED 0.27
Compound (SMILES): CCN(Cc1cc(C)n(CCCC#N)c(=O)c1)c1ccc(F)cc1
InChIKey: IYUUFYSJXHARCD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.4, ALogP 3.63, HBA 4, HBD 0, PSA 49.03, QED 0.73
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)[C@]1(O)C[C@H](O)N2CCS(=O)(=O)C(=C21)C3=O
InChIKey: ONTKLNBZHONWLS-VVMYJBMMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 30 mins by Fluorometric plate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.5, ALogP 1.51, HBA 8, HBD 2, PSA 125.12, QED 0.6
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3CCc3ccccc3)cc2)cc1
InChIKey: QTLHFYIJSPFFLR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 537.69, ALogP 6.23, HBA 5, HBD 1, PSA 81.06, QED 0.24
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccs3)C2)cc1
InChIKey: VDKLLJYXWCENKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 232.16 nM (pChEMBL 6.630000114440918)
Descriptors: MW 397.53, ALogP 4.06, HBA 5, HBD 1, PSA 75.76, QED 0.72
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(n1)c(-c1ccc(C(=O)O)cc1)cn2[C@H](C)c1ccccn1
InChIKey: FARRIRSSRPAIPR-MRXNPFEDSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD1 (unknown origin) by BROMOscan assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 438.49, ALogP 5.68, HBA 6, HBD 1, PSA 94.04, QED 0.38
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCCc4ccccc43)ccc2[N+](=O)[O-])n1
InChIKey: IBBXGBXXNJYGSZ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to his tagged EED (1 to 441 residues) (unknown origin) incubated for 20 mins in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by alphascreen competitive binding assay
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 348.41, ALogP 4.48, HBA 5, HBD 0, PSA 64.2, QED 0.52
Compound (SMILES): COCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: PPWSKWDOMYLZPK-VEIFNGETSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist potency at human H1 receptor
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 468.99, ALogP 2.87, HBA 6, HBD 1, PSA 76.46, QED 0.52
Compound (SMILES): CCc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccccc1
InChIKey: NBDRQFYYWMIQSJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.43, ALogP 4.86, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCc1ccc(Nc2nc(N)nc(COc3ccc4c(C)cc(=O)oc4c3)n2)cc1Cl
InChIKey: OOMXIHYWWSFDFS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.89, ALogP 4.41, HBA 8, HBD 2, PSA 116.16, QED 0.43
Compound (SMILES): Cn1nnc(O)c1C(=O)O
InChIKey: RHWZFCPNYFJKON-UHFFFAOYSA-N
Target: Lactate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q0PJ46
Assay: Inhibition of recombinant Plasmodium falciparum LDH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 143.1, ALogP -0.78, HBA 5, HBD 2, PSA 88.24, QED 0.54
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: BBPNHCYTOLQTJQ-ZNOUKXQUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 450.71, ALogP 6.26, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): CCN(C)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC(C)C)c1
InChIKey: LTYPJCAPSBONGM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 604.75, ALogP 4.06, HBA 10, HBD 1, PSA 125.04, QED 0.19
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccco1
InChIKey: BJZUEYWNYFPRSJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 3.68, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC[C@H]2CCCN2C)CC1
InChIKey: AOLPVUVQHPPDEG-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 574.48, ALogP 5.85, HBA 7, HBD 1, PSA 79.82, QED 0.27
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc(CNCCO)c(OCC#N)cc2o1
InChIKey: ZAZUDDVDFUWLDS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 471.51, ALogP 4.23, HBA 8, HBD 2, PSA 109.77, QED 0.37
Compound (SMILES): CC[C@](C)(O)C#Cc1cc2c(cn1)cnn2-c1ccnc(N)n1
InChIKey: WZLQQYUWMGFXDE-INIZCTEOSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 308.35, ALogP 1.31, HBA 7, HBD 2, PSA 102.74, QED 0.69
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC2CCN(CCOC)CC2)cc1
InChIKey: SJUSUUSNSBJWMG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.68, ALogP 4, HBA 8, HBD 2, PSA 102.6, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: BUOJEWAACUCANY-MRCVEZSISA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 3867.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: SPEYZCWXIXFLRS-FIXZTSJVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 2146.54
Compound (SMILES): CCCc1nnsc1C(=O)Nc1nnc(SCc2ccccc2)s1
InChIKey: NGHDNRJGEKVHFY-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.52, ALogP 3.89, HBA 8, HBD 1, PSA 80.66, QED 0.5
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(C(=O)O)C3=O)c3ccccc32)cc1
InChIKey: BKTPJNOODYPMAJ-NXVVXOECSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 410.48, ALogP 3.79, HBA 5, HBD 1, PSA 77.92, QED 0.6
Compound (SMILES): CC1=C(C(=O)N(C)c2ccc3[nH]ncc3c2)Cn2nnnc2N1C
InChIKey: HPZAQXZTMDLSMS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.35, ALogP 0.94, HBA 7, HBD 1, PSA 95.83, QED 0.75
Compound (SMILES): CCOC(=O)c1sc(-c2cccc(F)c2)nc1O
InChIKey: NJIJXHPIIHCJKS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 267.28, ALogP 2.83, HBA 5, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cnccc2-c2ccc(Cl)cc2)ccn1
InChIKey: VRQYMKLREADGJR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.86, ALogP 4.64, HBA 4, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): CCCOc1cc2c(cc1/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC2(C)C
InChIKey: HNODNXQAYXJFMQ-ZHUZXUJZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha (unknown origin)
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.57, ALogP 6.81, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CC(C)c1nnsc1C(=O)Nc1nnc(SCc2ccccc2)s1
InChIKey: IDZPLTZFFZWBCD-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 377.52, ALogP 4.06, HBA 8, HBD 1, PSA 80.66, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2cccc(-c3nc(N)c4c(=O)oc5ccccc5c4n3)c2)cc1OC
InChIKey: LYANQEVUYSLCSO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human CNE-2 cells
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 505.51, ALogP 3.77, HBA 10, HBD 1, PSA 143.84, QED 0.21
Compound (SMILES): CC(C)Nc1nc(Nc2ccc(S(=O)(=O)N(C)C)cc2)nc2[nH]cnc12
InChIKey: HJWDQIHHMMIDKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using biotinylated EDPDYEWPSA as substrate incubated for 30 mins in presence of 33P-ATP by Scintillation Proximity Assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.46, ALogP 2.17, HBA 7, HBD 3, PSA 115.9, QED 0.6
Compound (SMILES): CC(C)Oc1cccc(NC2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)C2=O)c1
InChIKey: MAEMMKFBENFITQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 454.53, ALogP 4.59, HBA 5, HBD 2, PSA 87.32, QED 0.44
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCCC2)cc1O
InChIKey: TZMUWCRBRBXMRT-QHCPKHFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 513.68, ALogP 3.59, HBA 9, HBD 4, PSA 133.83, QED 0.21
Compound (SMILES): C[C@]12C=C(CCCCc3ccccc3)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: PPICWPJXMGYDPN-ROFHDDJXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 34197.94 nM (pChEMBL 4.46999979019165)
Descriptors: MW 416.61, ALogP 6.65, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(C(F)(F)F)cc2)c2c1COCC2
InChIKey: SHQCJGRSHYCIQP-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human fibroblast
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.44, ALogP 3.39, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): CCC(Oc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1)C(=O)OC
InChIKey: ZQULEGSEPFXJEX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 618.78, ALogP 4.45, HBA 10, HBD 1, PSA 125.04, QED 0.17
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIKey: DJXZRXQLRACUED-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using as PDKtide substrate incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 415.42, ALogP 5.3, HBA 5, HBD 2, PSA 84.34, QED 0.43
Compound (SMILES): COc1ccccc1-c1cn2nccc(C(=O)Nc3cnccc3N3CCOC(C)C3)c2n1
InChIKey: SPTOLQPXVZHQQD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 444.5, ALogP 3.28, HBA 8, HBD 1, PSA 93.88, QED 0.5
Compound (SMILES): O=C1/C(=C\c2ccccc2C(F)(F)F)CCC/C1=C\c1ccccc1C(F)(F)F
InChIKey: UIVNNNYUCIGYPV-RFTYBOQRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1 expressed in Leydig cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 410.36, ALogP 6.94, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): CC(=O)N1CC(C)(C)N(Cc2ccccc2)c2ccccc21
InChIKey: DTGSUHDORAURFM-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 294.4, ALogP 3.84, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(C#N)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: FPHUVWXFTZJVHH-CNHNBJTMSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 613.85, ALogP 5.71, HBA 7, HBD 2, PSA 89.86, QED 0.41
Compound (SMILES): COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)ccc1[O-].[Na+].[Na+]
InChIKey: NQHQSRIKOQLGPT-UHFFFAOYSA-L
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.51, ALogP 4.7, HBA 7, HBD 2, PSA 110.52, QED 0.37
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4cccc(C)c4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: OYAXAFXTKOCJFW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 484.6, ALogP 6.2, HBA 7, HBD 1, PSA 68.74, QED 0.32
Compound (SMILES): CCCCNc1cc(-c2n[nH]c(=S)o2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: NPNBUOXUGRQLNO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 420.52, ALogP 4.05, HBA 7, HBD 3, PSA 123.24, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: AKSVLOSHSKLECL-KMULWDGJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1066.33
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H]1N[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RHTKJKHMCSMPIQ-FOIWVJDZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 49203.95 nM (pChEMBL 4.309999942779541)
Descriptors: MW 299.41, ALogP 2.65, HBA 3, HBD 1, PSA 56.08, QED 0.7
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2cc(F)c(F)cc2F)CCC1(O)c1cccc(O)c1
InChIKey: JMDFENKDWRFUQU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.45, ALogP 2.65, HBA 4, HBD 2, PSA 64.01, QED 0.73
Compound (SMILES): CN1C(=O)CCc2cc(CNC(C)(C)[C@@H](O)c3ccccc3)ccc21
InChIKey: QITHCLWWRWXBDJ-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [H3]DTG from sigma 1 receptor (unknown origin) by competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.45, ALogP 3.2, HBA 3, HBD 2, PSA 52.57, QED 0.88