lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C#N
InChIKey: QNYOMZLPFQSWLB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.42, ALogP 5.29, HBA 5, HBD 1, PSA 70.32, QED 0.59
Compound (SMILES): C[C@@]1(C=O)[C@H](O)CC[C@@]2(C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)c[n+]3[O-])[C@@]3(CC[C@H]12)CO3
InChIKey: IDPBXTNLHGAFED-RZDOUPJZSA-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 451.54, ALogP 4.3, HBA 4, HBD 1, PSA 76.77, QED 0.33
Compound (SMILES): Cc1nc2cccc(-c3ccc(C#N)cc3)n2n1
InChIKey: JMXGYWDGGJOGHS-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 234.26, ALogP 2.58, HBA 4, HBD 0, PSA 53.98, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N2CCCC2)c1
InChIKey: ZPQSSPCMDWEATE-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 = 108.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 561.65, ALogP 5.41, HBA 5, HBD 1, PSA 51.71, QED 0.42
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3ccccc3F)n2)cc1
InChIKey: WOVJNOJYRRPXAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.33, ALogP 3.81, HBA 5, HBD 1, PSA 70.83, QED 0.77
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N(C)C3CCNCC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: BRDCCJGEIJIMIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 399.89, ALogP 2.88, HBA 6, HBD 3, PSA 98.83, QED 0.62
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OFASMVGSYQYDEN-MBEDZMRZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 794.69, ALogP 1.25, HBA 6, HBD 7, PSA 212.6, QED 0.05
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)ccc1-n1nc(C)cc1C
InChIKey: VXEWXGDRFKSZJF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 440.53, ALogP 3.21, HBA 6, HBD 1, PSA 93.53, QED 0.66
Compound (SMILES): C(#Cc1ccccn1)c1cccc(/N=N/c2ccccn2)c1
InChIKey: HLHRNSNNICRBGK-QURGRASLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat N-terminal HA-tagged mGlu5 receptor expressed in HEK293 cells co-expressing N-terminal HA-tagged EAAC1 assessed as inhibition of quisqualate-induced inositol phosphate accumulation after 30 mins by HTRF assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 284.32, ALogP 4.29, HBA 4, HBD 0, PSA 50.5, QED 0.52
Compound (SMILES): COc1cc(C(=O)OCCOC(=O)c2cc(Br)c(OC)c(OC)c2)cc(Br)c1OC
InChIKey: KYBMDAVBEMZADD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using p-NPP as substrate after 30 mins by UV-spectroscopic analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 548.18, ALogP 4.26, HBA 8, HBD 0, PSA 89.52, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ACHNGHSYIYHNHV-HZALCZKRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 3380.73
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: OBHSELUGJJEFPO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 387.44, ALogP 1.79, HBA 5, HBD 3, PSA 130.41, QED 0.74
Compound (SMILES): Cn1nc(-c2cnc(N)cn2)nc1C1(c2ccccc2)CC1
InChIKey: YWGOZHRSUNXEDY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.35, ALogP 1.93, HBA 6, HBD 1, PSA 82.51, QED 0.8
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: KAKJFMITKIMUAY-XEZIGOATSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 659.77, ALogP 6.58, HBA 4, HBD 4, PSA 135.51, QED 0.09
Compound (SMILES): CC(=O)c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)cc1
InChIKey: WWAHASHZYLQVKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 543.6, ALogP 6.91, HBA 5, HBD 2, PSA 87.98, QED 0.22
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: CEZDESYUAFKIQJ-LEWNWLTKSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 946.15, ALogP 4.78, HBA 8, HBD 6, PSA 201.49, QED 0.1
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)c4ccn(C)c4c2)C3=O)cc(C)c1Cl
InChIKey: OTFAIFQJDQCNJT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: RSXPJGBTXGYWJA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 319.33, ALogP 2.37, HBA 7, HBD 2, PSA 97.1, QED 0.6
Compound (SMILES): C[C@@H](Oc1ccc(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)cc1)C(=O)O
InChIKey: HMPJUJWJRZHLGY-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpa LBD expressed in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.47, ALogP 5.36, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CC1(C)CNC2=C([N+](=O)[O-])C3(C(C#N)=C(N)N2C1)c1ccccc1-c1nc2ccc([N+](=O)[O-])cc2nc13
InChIKey: MAFAISNXFRSCJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 496.49, ALogP 2.89, HBA 10, HBD 2, PSA 177.14, QED 0.4
Compound (SMILES): Cc1ccc2occ(/C=N/c3cc(Cl)ccc3O)c(=O)c2c1
InChIKey: TXNWWCSOTNZVIC-UFWORHAWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 313.74, ALogP 4.21, HBA 4, HBD 1, PSA 62.8, QED 0.72
Compound (SMILES): CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3ccc(O)cc3o2)cc1)C(=O)NO
InChIKey: RTKQVIJYRRDCKI-GOSISDBHSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.5, ALogP 1.74, HBA 7, HBD 5, PSA 157.97, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: UYUFJFIIBPIEPY-AUUUUFBLSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1813.27
Compound (SMILES): Nc1ccc(C[C@H](NC(=O)CC(c2ccccc2)c2ccccc2)C(=O)O)cc1
InChIKey: GQVXJYYWXOHGHE-QFIPXVFZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 207.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 388.47, ALogP 3.6, HBA 3, HBD 3, PSA 92.42, QED 0.51
Compound (SMILES): CCCCOP(=O)(OCCCC)OCc1cccc(C)c1
InChIKey: FNTYUIHYKIXGJQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 314.36, ALogP 5.25, HBA 4, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: INDPOZGXJZSNRO-LSDHHAIUSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using tyr 04 as substrate measured within 60 mins by Z-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.44, ALogP 2.22, HBA 8, HBD 2, PSA 103.83, QED 0.56
Compound (SMILES): CC(C)NC(=O)c1cc2ccccc2[nH]1
InChIKey: FAIUHDKHIFKHPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP 2.31, HBA 1, HBD 2, PSA 44.89, QED 0.77
Compound (SMILES): COc1cc2[nH]c3nc(N)nc(NCc4ccccc4)c3c2cc1O
InChIKey: WYUMYTHSGQZLIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 335.37, ALogP 3.02, HBA 6, HBD 4, PSA 109.08, QED 0.46
Compound (SMILES): Cc1cc(OCc2ccccc2)ccc1Oc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
InChIKey: MWAFJFIGMVKTHI-UNMCSNQZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.5, ALogP 6.6, HBA 4, HBD 1, PSA 59, QED 0.39
Compound (SMILES): CS(=O)(=O)n1cc(-c2ccccc2)c2c1C=CC(=O)C2=O
InChIKey: ZKKSJPOWSURXKR-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant His-tagged HuR expressed in Escherichia coli Rosetta DH5alpha assessed as inhibition of interaction with single-strand Bi-AU RNA probe by AlphaScreen assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 301.32, ALogP 1.74, HBA 5, HBD 0, PSA 73.21, QED 0.79
Compound (SMILES): CN(C(=O)Cc1ccc(-c2ccccn2)cc1)c1nc(CO)c(S(N)(=O)=O)s1
InChIKey: RVYWKXXSLPVEMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.5, ALogP 1.55, HBA 7, HBD 2, PSA 126.48, QED 0.63
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1cccc2ccsc12.Cl
InChIKey: NIJJYXNLDYEJKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 341.45, ALogP 4.94, HBA 3, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): c1ccc(CCCCCN2CCCCC2Cc2ccccc2)cc1
InChIKey: MRFAXCRKEPEXIC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 321.51, ALogP 5.5, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: DPQVXMOIEVMPBL-BVXBXOQYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 685.85, ALogP 2.84, HBA 8, HBD 7, PSA 199.39, QED 0.04
Compound (SMILES): CCN(CC)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: MFXYPZFQMDMZNN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.51, ALogP 5.42, HBA 4, HBD 3, PSA 85.94, QED 0.39
Compound (SMILES): O=C1/C(=C/c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CCCc2ccccc2)[C@H]1O5
InChIKey: MNVBHTVEKDPEHG-FPXVUPNWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 493.6, ALogP 4.44, HBA 5, HBD 2, PSA 70, QED 0.51
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC4(C(=O)N5CCN(C)CC5)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QDVUVZOYCHIIBM-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 611.81, ALogP 2.17, HBA 8, HBD 4, PSA 122.57, QED 0.32
Compound (SMILES): O=C(NC1CC(c2ccccc2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: WEPANVRUSUCVPC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.45, ALogP 5.42, HBA 4, HBD 1, PSA 56.79, QED 0.58
Compound (SMILES): OCCC1(c2ccccc2)CCN(c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn2)CC1
InChIKey: QEGTZJLTOXLCHK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 466.51, ALogP 5.56, HBA 4, HBD 2, PSA 65.04, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: LMZVIJUUIUQYQI-OWKUVMJRSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1029.3
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3O)cc12
InChIKey: SZRFDSHUSQGOKS-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 436.52, ALogP 5.45, HBA 5, HBD 4, PSA 94.06, QED 0.28
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4nc5ccccc5o4)C3)c(N)c2c1C
InChIKey: FLSMDRDULZDAQF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 394.46, ALogP 2.65, HBA 8, HBD 2, PSA 110.17, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)OCC1CCCN(Cc3ccccc3)C1)C2
InChIKey: IFAUDIFDZPQQDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.51, ALogP 3.51, HBA 6, HBD 0, PSA 65.07, QED 0.5
Compound (SMILES): O=C(NCCc1nccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5nccs5)cnc34)cccc2c1
InChIKey: RNEOHKZPZKEZCQ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 628.83, ALogP 6.44, HBA 10, HBD 2, PSA 109.76, QED 0.16
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1ccc(Cl)c2cc(-c3ccccc3)nn12
InChIKey: ZPUTURLQDGUCTE-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 decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 366.81, ALogP 3.91, HBA 5, HBD 1, PSA 72.42, QED 0.59
Compound (SMILES): CCN1CCC(NC(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: CTOIQYANQUWDMY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 315.38, ALogP 0.88, HBA 4, HBD 3, PSA 104.11, QED 0.78
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4ccc(Cl)cc4)c(F)cc3F)cc1CC2
InChIKey: INUUKAZQVQDGSY-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 545.97, ALogP 6.3, HBA 4, HBD 3, PSA 87.3, QED 0.27
Compound (SMILES): Cc1cc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)ccn1
InChIKey: QBNPDTYLZZYINV-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 392.51, ALogP 3.12, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): CN(Cc1cc(F)cc(F)c1F)C(=O)C(C)(C)CO
InChIKey: QNXSMTQXYGWZRD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 275.27, ALogP 2.08, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CCCn1c(NCc2ccc(C)cc2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: IYYNPQXZSSSBKF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 365.48, ALogP 4.11, HBA 5, HBD 2, PSA 75.6, QED 0.69
Compound (SMILES): N#Cc1c(N=Cc2ccc3ccccc3c2)c(C(=O)Nc2ccccc2)n2c1CCC2
InChIKey: DKTGIBONDZBFMV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.47, ALogP 5.46, HBA 4, HBD 1, PSA 70.18, QED 0.46
Compound (SMILES): O=C(CCc1ccc(NC(=O)c2ccccc2)cc1)CCc1ccc(O)c(O)c1
InChIKey: WTUSJCDBAGTYLA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 = 22840 nM (pChEMBL 4.639999866485596)
Descriptors: MW 389.45, ALogP 4.48, HBA 4, HBD 3, PSA 86.63, QED 0.5
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(F)(F)F)c(-c3ccccc3)c(C(F)(F)F)c2c1
InChIKey: VPSNJCYEACNZCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by Dual-glo luciferase reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.91, ALogP 7.61, HBA 4, HBD 1, PSA 50.94, QED 0.23
Compound (SMILES): O=C1NCCc2nc(-c3ccccc3)cc(Nc3cccc4c3ccc[n+]4[O-])c21
InChIKey: OEMUUVRRWJJNSN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 382.42, ALogP 3.56, HBA 4, HBD 2, PSA 80.96, QED 0.42
Compound (SMILES): Cc1ccc(CCNc2nc(CCc3ccccc3)nc3sc(C(=O)O)c(C)c23)cc1
InChIKey: ACHWOXRCCOSINL-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 431.56, ALogP 5.45, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ILZFYEVILPMVFJ-PFBBQXJWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1588.79
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
InChIKey: WOGCJYVIIFOUCK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 416.44, ALogP 3.98, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): O=C(O)CCCOc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
InChIKey: FGBGICACEWJGMP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 381.39, ALogP 2.1, HBA 5, HBD 3, PSA 121.38, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2C(=O)c1ccccc1
InChIKey: PFNBPLNWPLTOPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.27, ALogP 2.36, HBA 3, HBD 0, PSA 54.45, QED 0.59
Compound (SMILES): COc1cc(C(=O)C(CCC2CCN(Cc3cccc(C)c3)CC2)C(C)=O)ccc1O
InChIKey: APQOQSHPMANQOF-UHFFFAOYSA-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 spectrophotometric analysis
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 423.55, ALogP 4.79, HBA 5, HBD 1, PSA 66.84, QED 0.46
Compound (SMILES): Cc1nc(Cc2cccc(C(F)(F)F)c2)sc1-c1ccc(C(N)=O)c(C(F)(F)F)c1
InChIKey: BPDAWLDAWJOMMP-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.4, ALogP 5.85, HBA 3, HBD 1, PSA 55.98, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc3c(NC(c4ccc5c(c4)CCO5)P(=O)(O)O)ncnc3s2)cc1
InChIKey: ORNKDTLGUAHCGN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.46, ALogP 4.89, HBA 6, HBD 3, PSA 104.57, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(F)cc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: ZYAUEAYDZBUDJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.51, ALogP 2.77, HBA 6, HBD 0, PSA 54.78, QED 0.64
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(C(CC(=O)O)C3CC3)s2)c1
InChIKey: FQEVYRYSOCPUIK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 406.55, ALogP 6.58, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): O=c1[nH]c2ccc(-c3cc(C[C@]4(O)CC[C@@H](Cc5ccc(Cl)cc5)CC4)no3)cc2o1
InChIKey: NWCPNUBZIAIXME-ONEIWYMKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.91, ALogP 5.14, HBA 5, HBD 2, PSA 92.26, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](SCc1ccc(Cl)c(Cl)c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: ZCDCOHCSOFJOSH-PKUKCYOKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 779.8 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1258.29
Compound (SMILES): COc1ccc(-n2nc(Cn3cc(C#N)nn3)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: NQKNWXRHBACIEG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a assessed as decrease in p-nitroaniline cleavage from pefachrome F10a preincubated for 10 mins followed by substrate addition measured after 20 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 522.57, ALogP 3.11, HBA 9, HBD 0, PSA 122.17, QED 0.38
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n12
InChIKey: XLCBQUCCOPILIO-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 402.48, ALogP 3.75, HBA 8, HBD 2, PSA 109.1, QED 0.54
Compound (SMILES): COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: LNOXNUZPOWYGPM-LPKQAODOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant EGFR (unknown origin) by ELISA
Measurement: IC50 = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 629.09, ALogP 3.28, HBA 11, HBD 5, PSA 149.66, QED 0.15
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OCCO)c2cn1
InChIKey: RVRXIFHRYITMFV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.47, ALogP 2.97, HBA 6, HBD 4, PSA 125.47, QED 0.46
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCC1CCNCC1
InChIKey: XIVOTNQHCAERQZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 445.63, ALogP 3.74, HBA 6, HBD 3, PSA 72.37, QED 0.36
Compound (SMILES): O=c1[nH]c(=S)c(C(c2ccc(Cl)c(Cl)c2)c2ccc(Cl)c(Cl)c2)cn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: WLTGGYIOGUQJFK-WGLAORFKSA-J
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 871.13, ALogP 5.9, HBA 11, HBD 7, PSA 238.07, QED 0.07
Compound (SMILES): Clc1ccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: XXMLWQYMGPXGPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 395.94, ALogP 4.34, HBA 5, HBD 0, PSA 46.84, QED 0.6
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(=O)N[C@@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: ZNOGCBHMCBWPGW-ROUUACIJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 539.06, ALogP 4.66, HBA 5, HBD 3, PSA 121.02, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: GIMCEJHHVZTJFO-IDJWSHLSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1810.19
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cn1cc(-c2ccc(F)cn2)cn1
InChIKey: KETDPAVPRYOAGQ-KRWDZBQOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 433.49, ALogP 3.52, HBA 7, HBD 0, PSA 81.73, QED 0.45
Compound (SMILES): CCCCc1ccc2c(/C=C3\Oc4c(ccc(OC)c4CN4CCNCC4)C3=O)c[nH]c2n1
InChIKey: NZNBBAGMTKDRMP-UCQKPKSFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 446.55, ALogP 3.94, HBA 6, HBD 2, PSA 79.48, QED 0.54
Compound (SMILES): CSc1sc(C(=O)Nc2ccccn2)c2c1-c1sncc1CC2
InChIKey: XKOVBCPMWPZBSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.5, ALogP 4.34, HBA 6, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(C2CCCCC2)n1
InChIKey: HEFPUCSICREODM-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.52, ALogP 2.71, HBA 6, HBD 2, PSA 119.97, QED 0.52
Compound (SMILES): CC(=O)N1CCc2nc3ccc(C#N)cc3c(NCc3ccc(OC(F)(F)F)c(Cl)c3)c2C1
InChIKey: HEXZDQOXTDVLFU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 474.87, ALogP 5.18, HBA 5, HBD 1, PSA 78.25, QED 0.56
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(C(F)(F)F)cc23)C(=O)N1
InChIKey: NHDTXKVOQKKWPN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 282.22, ALogP 2.32, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): O=C(NC1CC1)c1cc2c(N3CCCC3c3ccccn3)ccnc2[nH]1
InChIKey: FRNHHYUZCQHVBO-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 < 0.1 nM (pChEMBL 10)
Descriptors: MW 347.42, ALogP 3.19, HBA 4, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCC(=O)N2CCOCC2)cc1
InChIKey: RKUPUMBIQSFXAA-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.49, ALogP 0.54, HBA 8, HBD 1, PSA 126.71, QED 0.72
Compound (SMILES): Cc1cc(C)c2c(c1)c(=O)c1ccccc1n2CCCN1CCN(C)CC1
InChIKey: SGEIISAQAQTACA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human MCF7/ADR cells assessed as potentiation of vinblastine-induced cytotoxicity by measuring vinblastine IC50 at IC10 after 7 days by SRB assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 363.51, ALogP 3.41, HBA 4, HBD 0, PSA 28.48, QED 0.67
Compound (SMILES): COc1ccc(OC[C@@H]2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: JLDCFMMLFCEFCP-AREMUKBSSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.98, ALogP 5.95, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): FC(F)(F)c1c(-c2ccc(NC3CC3)c(Cl)c2)ccn2c(CC3CC3)nnc12
InChIKey: AONHSWKVTDQGAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 406.84, ALogP 5.6, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): COc1cccc(Oc2ncc(Cl)cc2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1
InChIKey: WDNRZLVDQUAYSF-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 426.86, ALogP 4.73, HBA 5, HBD 2, PSA 97.75, QED 0.57
Compound (SMILES): Brc1ccc2c(Nc3ccccc3)ccnc2c1
InChIKey: RYXUNSQQMIDPAQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 299.17, ALogP 4.74, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Cl.O=C(O)c1cccc(O[C@H]2CN[C@H](C(=O)O)C2)c1
InChIKey: IWNYVPCMSYWACS-UXQCFNEQSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 251.24, ALogP 0.58, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(Cl)cc5)cs4)n3c2)CC1
InChIKey: IJBGDWHAQJDQDM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat plasma assessed as reduction in plasma lysophosphatidic acid 18:2 levels after 2 hrs by LC-MS/MS method
Measurement: IC50 = 12555 nM (pChEMBL 4.900000095367432)
Descriptors: MW 567.12, ALogP 5.79, HBA 8, HBD 1, PSA 92.07, QED 0.3
Compound (SMILES): O=C(NCCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: YSPUAESWBDZIDY-GMAHTHKFSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 476.55, ALogP 4.3, HBA 5, HBD 2, PSA 68.82, QED 0.51
Compound (SMILES): CCc1noc(C)c1-c1nn2c(-c3cccs3)nnc2s1
InChIKey: JOFRLEQHHMADOZ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 317.4, ALogP 3.44, HBA 8, HBD 0, PSA 69.11, QED 0.58
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3cc(OC4CCN(C(=O)OC(C)(C)C)CC4)ccn23)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: PSINLBJQJPMJGR-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 624.66, ALogP 7.04, HBA 7, HBD 1, PSA 108.39, QED 0.24
Compound (SMILES): O=C(c1nccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)c(F)c1)C2
InChIKey: SKSXFFSIYMFQNH-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 556.59, ALogP 4.65, HBA 7, HBD 0, PSA 85.16, QED 0.33
Compound (SMILES): CN(C)[C@H]1CN([C@H]2CCc3ncccc32)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: VJTBVXDMUXMPEN-OIBXWCBGSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 360.51, ALogP 3.59, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(N4CCC(c5ccccn5)CC4)nc3)nc2c1
InChIKey: LZZKBCHFMOZVNA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.44, ALogP 5.42, HBA 4, HBD 1, PSA 57.7, QED 0.48