lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: HLTOLYPDWXYQFT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.57, ALogP 4.07, HBA 8, HBD 0, PSA 75.69, QED 0.45
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(Cl)cc(N4CCN(C)CC4)c3)oc12
InChIKey: SEYBJARSCAYWJT-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.98, ALogP 5.04, HBA 7, HBD 0, PSA 64.38, QED 0.36
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CNCc3ccccc32)nc1-c1c[nH]c2ccccc12
InChIKey: GDSOTOQYORDGEU-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.42, ALogP 4.9, HBA 4, HBD 3, PSA 65.63, QED 0.45
Compound (SMILES): CC(=O)Nc1cc2nc(-c3cc4c(c(NS(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2n1
InChIKey: KPJWMPQORGHVGK-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 468.54, ALogP 2.48, HBA 7, HBD 2, PSA 125.77, QED 0.57
Compound (SMILES): O=C(NCCCCN1CCO[C@H]2c3cc(O)ccc3OC[C@@H]21)c1cc2ccccc2[nH]1
InChIKey: XUAGVHSWKPRGFP-GMAHTHKFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK293 cells after 90 mins by microbeta counting based assay
Measurement: Ki = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 421.5, ALogP 3.22, HBA 5, HBD 3, PSA 86.82, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1
InChIKey: RTMGFNDWUXMKHE-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 506.63, ALogP 6.97, HBA 4, HBD 2, PSA 67.43, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)/C(=C\c1ccc(N3CCCCC3)c(O)c1)OC2=O
InChIKey: VKLXUQJNJIZNLT-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.43, ALogP 4.07, HBA 6, HBD 1, PSA 68.23, QED 0.81
Compound (SMILES): O=C(Nc1cnccc1NC(=O)C1CC1)c1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: PVYMDNOFPKQGNS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.43, ALogP 3.62, HBA 5, HBD 3, PSA 112.66, QED 0.48
Compound (SMILES): Cc1c(S(=O)(=O)N[C@H]2CCN(CCCc3noc4ccccc34)C2)sc2ccc(F)cc12
InChIKey: ITUXAHIEYLTLOX-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 473.6, ALogP 4.48, HBA 6, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): Cc1cc(F)c(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cnc2c(=O)n(C)ncc2c1
InChIKey: SXCTZLXYGLXXRY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 455.49, ALogP 4.5, HBA 6, HBD 1, PSA 100.67, QED 0.49
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCCc1ccccn1
InChIKey: CZDWSTNONBAKEY-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.35, ALogP 5.34, HBA 3, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C=C(\C)C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O
InChIKey: HFLOCDQLXUNJMN-PCSBKRIDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged human SHP2 PTP domain expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.6, ALogP 6.42, HBA 6, HBD 3, PSA 99.76, QED 0.16
Compound (SMILES): CN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1cccc(O)c1
InChIKey: LOUJSJQEPRZURP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 22330 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.53, ALogP 5.43, HBA 6, HBD 2, PSA 83.14, QED 0.25
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(=O)n(C(C)C)c4n3)C2)cc1
InChIKey: LCOFGIFLLYDPNW-HXUWFJFHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 3.44, HBA 7, HBD 2, PSA 109.22, QED 0.58
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cncc2ccoc12
InChIKey: QKDUTWVVKGSUJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 404.76, ALogP 4.73, HBA 5, HBD 2, PSA 93.04, QED 0.5
Compound (SMILES): NS(=O)(=O)N[C@@H]1CCC[C@@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: XNXRIEPYYJMBHW-MWLCHTKSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 425.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 506.36, ALogP 1.98, HBA 8, HBD 5, PSA 167.76, QED 0.16
Compound (SMILES): CC1(C)C(=O)C2=NNC(=O)c3cc(F)cc4[nH]c(c2c34)C1=O
InChIKey: VOHZUJVLBHHRQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before addition of activated DNA and NAD by fluorescence based assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 299.26, ALogP 1.55, HBA 4, HBD 2, PSA 91.39, QED 0.72
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)c(F)cc4cn3)ccn2)CC1
InChIKey: XYOONDKQDDKZSA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.5, ALogP 3.17, HBA 7, HBD 1, PSA 79.18, QED 0.52
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)C1=O)C(N)=O
InChIKey: HFTOWZNMKUCBSM-ANMODGGMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 2778.3
Compound (SMILES): CCc1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1
InChIKey: BADSIGKKKLHTOX-UHFFFAOYSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of human Cobalamin-dependent methionine synthase isolated from HL-60 cells using 63 uM of methyltetrahydrofolate as substrate incubated for 10 mins and measured by spectrophotometer based microplate reader assay
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.89, ALogP 2.72, HBA 5, HBD 2, PSA 98.13, QED 0.78
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccccc1)c1sccc1C
InChIKey: JSVCZCXAODYZGE-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 454.66, ALogP 4.86, HBA 5, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N[C@H](CO)Cc2c[nH]c3ccccc23)C(C)C)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIKey: TVABDIHPHFGLKE-BKTFHFEMSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at RXFP3 (unknown origin) stably expressed in CHO-K1 cells co-transfected with pCRE assessed as inhibition of forskolin-induced cAMP accumulation measured after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 4639.45
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)c1
InChIKey: ABGXDJDXYCHCQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR cytoplasmic domain L858R/T790M mutant (669 to 1210 residues) expressed in baculovirus infected Sf21 cells using biotin-labeled TK substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration and further incubated for 40 mins by HTRF assay
Measurement: IC50 = 146.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 476.54, ALogP 5.07, HBA 8, HBD 2, PSA 93.96, QED 0.27
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: IUSQIVICVSUMRQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.39, ALogP 2.54, HBA 4, HBD 2, PSA 87.25, QED 0.51
Compound (SMILES): COc1ccc(COc2cc(C(=O)NCCCN)ccc2NC(C)=O)cc1
InChIKey: CDPQZFBHHSCFKB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.44, ALogP 2.31, HBA 5, HBD 3, PSA 102.68, QED 0.59
Compound (SMILES): O=C(Cn1c(CCNS(=O)(=O)c2cccnc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: NBMGXMCDXXGRPQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced NF-kappaB activation preincubated for 1 hr followed by MDP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 475.57, ALogP 3.08, HBA 6, HBD 2, PSA 105.98, QED 0.41
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
InChIKey: WOAOENGFAAUUGT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Binding affinity to human recombinant NSD3 PWWP1 domain assessed as dissociation constant
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.44, ALogP 4.52, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: QYLQFUWDDRVOTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 243.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 606.47, ALogP 3.68, HBA 7, HBD 2, PSA 124.15, QED 0.2
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCC(=O)NO)[nH]c2c1=O
InChIKey: JBDVGVNIQOSQQT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 143.5 nM (pChEMBL 6.840000152587891)
Descriptors: MW 460.49, ALogP 3.34, HBA 6, HBD 4, PSA 125.45, QED 0.18
Compound (SMILES): COc1cc(CNCCCCCCCN2C(=O)c3cccc4cccc(c34)C2=O)ccc1O
InChIKey: RGXUVVCWMGIKNT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.55, ALogP 4.89, HBA 5, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@@H]3CCOC3)nc2C1
InChIKey: HSWVJQBEXRKOBZ-QGZVFWFLSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Binding affinity to GPR6 (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting based competition binding assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 473.52, ALogP 2.91, HBA 7, HBD 1, PSA 79.82, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1.Cl.Cl
InChIKey: IKKLFEDUYFZNBO-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Selectivity interaction (Kinase panel (Invitrogen, enzymatic assay)) EUB0000623aCl PRKAA1
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): COc1cc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
InChIKey: UVVQLQQNGHYTOL-JIVXZRRKSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human PTK2 (411-689 residues) expressed in Hi-5 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1061.15
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)s1
InChIKey: SPZMRFVNCRFNBJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor transcription in human PC-3 cells cotransfected with MMTV-luc and renilla plasmid at incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 470.57, ALogP 4.32, HBA 6, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): C=CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1
InChIKey: KWVANYXNEBSXDF-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 454.98, ALogP 5.03, HBA 4, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: LBLHUSUJRZERDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 157.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.46, ALogP 2.37, HBA 8, HBD 1, PSA 125.38, QED 0.47
Compound (SMILES): O=C(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)Nc1ccccc1
InChIKey: CCGARMIFJDJBAE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced NF-kappaB activation preincubated for 1 hr followed by MDP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.53, ALogP 4.74, HBA 4, HBD 2, PSA 76.02, QED 0.44
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3ccc(Cl)cc3c2=O)cc1
InChIKey: QTXLUZLLRISUJM-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 356.81, ALogP 2.63, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): c1ccc(Cc2cncc3c2CC[C@@H]2CNCCN32)cc1
InChIKey: YEAATRDZIJRTNR-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 279.39, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc(C(CC)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: XDFVYFGUZKKLGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 405.5, ALogP 3.62, HBA 4, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): Cc1cn([C@@H](C)[C@]2(F)CCNC2)c2nc(C(N)=O)cc(Cl)c12
InChIKey: HDYFVAJZXGMYBL-VFZGTOFNSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.79, ALogP 2.36, HBA 4, HBD 2, PSA 72.94, QED 0.91
Compound (SMILES): c1ccc(-c2nccc3c4ccccc4n(Cc4ccc5ccccc5c4)c23)nc1
InChIKey: GFNWFOGZRCWFBR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 6.45, HBA 3, HBD 0, PSA 30.71, QED 0.35
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ncc4ccc(-c5cnn(C)c5)cc4n3)ccn2)CC1
InChIKey: NUURKRSXWVVVCJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 428.5, ALogP 2.43, HBA 8, HBD 1, PSA 92.07, QED 0.53
Compound (SMILES): O=c1cc(OCCn2cc(COn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: RFNLBGDGZDLURE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 404.39, ALogP 1.84, HBA 10, HBD 0, PSA 110.09, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CCO)c3)ncn2)c1
InChIKey: BCSRMXDDIRDZEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2588 nM (pChEMBL 5.590000152587891)
Descriptors: MW 350.38, ALogP 2.2, HBA 7, HBD 3, PSA 104.96, QED 0.56
Compound (SMILES): CCCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: NOSAVSWAPDPQJU-MHZLTWQESA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 544.7, ALogP 4.37, HBA 6, HBD 4, PSA 131.14, QED 0.27
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)COc2cnc(N)cc2-3)c1
InChIKey: BEPHQLKTGFSXCX-CYBMUJFWSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 375.43, ALogP 3.72, HBA 5, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIKey: XBQGYSADMACISA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.33, ALogP 1.37, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccc(OC(F)(F)F)cc5)noc4C4CC4)CC3)cc21
InChIKey: ISGUVZPAKRMEGF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 16770 nM (pChEMBL 4.78000020980835)
Descriptors: MW 587.57, ALogP 6.83, HBA 7, HBD 1, PSA 89.96, QED 0.21
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: WJXARWOCMOVEEV-CUZNLEPHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Galpha(i1)-RlucII(91) assessed as induction of dissociation of Galpha(i1) from G-beta-gamma subunits incubated for 5 mins by BRET assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1212.46
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccccc2)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: SQDBLVWHFSXYMX-HPNDGRJYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 511.4, ALogP 5.15, HBA 6, HBD 1, PSA 88.74, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4nccc(Cl)c34)cs2)c1
InChIKey: YOOCGXLWJUEWKD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 461.96, ALogP 3.89, HBA 6, HBD 3, PSA 116.84, QED 0.4
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cccnc6)cc45)nc23)c1
InChIKey: PYAYDDOFEZDCIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.41, ALogP 4.76, HBA 5, HBD 2, PSA 96.03, QED 0.44
Compound (SMILES): NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BLMHAOGGJQDPLX-LKCKTBJASA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 280.24, ALogP -2.49, HBA 9, HBD 4, PSA 162.4, QED 0.47
Compound (SMILES): Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)cc45)nc23)s1
InChIKey: SARBEIKXORZSIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.49, ALogP 4.58, HBA 7, HBD 3, PSA 122.05, QED 0.38
Compound (SMILES): C[C@@H](Nc1ccn2ncc(NC(=S)N3CC[C@H](O)C3)c2n1)c1cc(F)ccc1F
InChIKey: HXMDJVFGHZQBRE-YPMHNXCESA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Trk-B (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 418.47, ALogP 2.94, HBA 6, HBD 3, PSA 77.72, QED 0.56
Compound (SMILES): CCn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(Oc4ncnc5cc(OC)c(OC)cc45)c(F)c3)nccc21
InChIKey: VLCBGQMMZQVXOI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 581.58, ALogP 6.86, HBA 9, HBD 1, PSA 100.39, QED 0.21
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: IKBQHNYWAGFECR-DLBZAZTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.5, ALogP 2.07, HBA 5, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): O=c1cc(OCCn2cc(Cn3nc4ccccc4n3)nn2)c2ccccc2o1
InChIKey: XEPATUSTLKKSTI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 388.39, ALogP 2.26, HBA 9, HBD 0, PSA 100.86, QED 0.41
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NC3COC3)c2)c1)Nc1c(F)cccc1Cl
InChIKey: ANCCTLHKRLRSAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.87, ALogP 3.5, HBA 6, HBD 3, PSA 97.28, QED 0.57
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(CC3CC3)C(=O)N4)ncnc21
InChIKey: MVOPNSVHHNOXSF-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 439.52, ALogP 4.29, HBA 7, HBD 1, PSA 98.48, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3[nH]cc(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c3c2)cn1
InChIKey: ARMDNOOTUCOOTK-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.46, ALogP 4.21, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): CC(C)C(=O)N1CCC(C[C@@H](c2nc3ccccc3n2C2CC2)N2C(=O)CN(c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1
InChIKey: LGDOSDLMVJDFKU-YTTGMZPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-induced luciferase expression incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 623.73, ALogP 7.1, HBA 6, HBD 0, PSA 87.98, QED 0.19
Compound (SMILES): CN1CCCCC1CCN1c2ccc(Br)cc2[Se]c2cc(Br)ccc21.Cl
InChIKey: PYYZTZRTNNOLCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5HT2A receptor expressed in CHO-K1 cells
Measurement: Ki = 1762 nM (pChEMBL 5.75)
Descriptors: MW 529.18
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIKey: VKOYXFKXWUQAMB-XRCHNQPISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 846, ALogP 2.69, HBA 15, HBD 3, PSA 198.27, QED 0.1
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)OC(C)c2cnccc2-3)c1
InChIKey: MZBLKPUSLVWLBU-GICMACPYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.44, ALogP 4.7, HBA 4, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: KPCQQZMELPQBCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 377.45, ALogP 2.84, HBA 4, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C/c4cccc([N+](=O)[O-])c4)ncnc32)cc1
InChIKey: LCAXWAOVZJPPEF-VVEOGCPPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1440.2 nM (pChEMBL 5.840000152587891)
Descriptors: MW 547.98, ALogP 4.74, HBA 9, HBD 2, PSA 158.4, QED 0.17
Compound (SMILES): c1cnc2c(c1)nn1cc(-c3ccsc3)cnc21
InChIKey: MZOPHESPVBPKND-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 252.3, ALogP 3.01, HBA 5, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
InChIKey: SMQQYSHRKMGYNP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 433.51, ALogP 4.73, HBA 6, HBD 3, PSA 107.45, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CC[N+](C)(Cc4cccc(Br)c4)CC3)cc1)C2.[Br-]
InChIKey: ABCJHWVSAVSIFR-CFYFISJPSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 548.5, ALogP 5.76, HBA 4, HBD 0, PSA 38.77, QED 0.29
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)c1ccccc1NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: LPZNXGCAIKYHCH-SKKJARRJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 317 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1044.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MHPAKAAGWBZKOT-DMYPEPLZSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 830.04, ALogP -0.04, HBA 11, HBD 11, PSA 310.19, QED 0.05
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc(F)c(F)c1
InChIKey: WHNQKJDANCNUSJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 528.58, ALogP 6.94, HBA 4, HBD 2, PSA 67.43, QED 0.23
Compound (SMILES): O=c1ccc2ccc(Oc3nc(Nc4ccc(F)cc4)nc4ccsc34)cc2[nH]1
InChIKey: RVXWXVVUZOJQNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human wild type EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.43, ALogP 5.21, HBA 6, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): Clc1ccc2c(c1)CCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: UEESSQLTYXCSHX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.87, ALogP 3.8, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(Cc2ccccc2)nn1
InChIKey: UAZDHTMHWAKFRT-OBOOOKMBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full length human ERalpha receptor assessed as transcriptional activity incubated for 22 to 24 hrs by cell based luciferase reporter gene assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.56, ALogP 4.78, HBA 5, HBD 2, PSA 71.17, QED 0.63
Compound (SMILES): COc1ccccc1C1=NN(C(=O)Cn2c(=O)oc3ccccc32)C(c2ccccc2Cl)C1
InChIKey: DRNHTWUFENZRRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 461.91, ALogP 4.63, HBA 6, HBD 0, PSA 77.04, QED 0.43
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CC(F)(F)F)C4)c3)n2)cn1
InChIKey: CVWIGSVNTPFWIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 441.42, ALogP 2.48, HBA 9, HBD 0, PSA 92.86, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCCCF)C[C@H]12
InChIKey: BLVGSAMEUYJPIE-LCNRAPRPSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 350.35, ALogP -0.83, HBA 8, HBD 4, PSA 139.18, QED 0.52
Compound (SMILES): C#CCN(C)Cc1ccc(OCCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1
InChIKey: BNIGQYLCNLIKKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 569.19, ALogP 6.78, HBA 5, HBD 0, PSA 23.88, QED 0.13
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cccc(C(=O)O)c1
InChIKey: XLDDBXYVKMODRJ-UHFFFAOYSA-N
Target: S-sulfocysteine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: Q79FV4
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK2 expressed in Escherichia coli BL21(DE3) assessed as dissociation constant using PLP as substrate incubated for 5 mins by fluorescence analysis
Measurement: Kd = 17700 nM (pChEMBL 4.75)
Descriptors: MW 335.16, ALogP 3.79, HBA 2, HBD 3, PSA 78.43, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(Cc2ccc(F)c(F)c2)=N\O)c2nonc12
InChIKey: RFQDERBQRZVWJK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in IFN-gamma-induced human MDA-MB-231 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate pretreated for 4 hrs followed substrate addition measured after 5 hrs by UV-vis spectrophotometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.25, ALogP 2.85, HBA 7, HBD 2, PSA 126.68, QED 0.24
Compound (SMILES): Fc1cc(F)cc(Oc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: RHGGEGBXSUZHQZ-GQCTYLIASA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.34, ALogP 5.2, HBA 3, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccn6)ccnc5[nH]4)c3n2)c1)c1ccccc1
InChIKey: CUJDFYPQKIJMEK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 509.53, ALogP 5.27, HBA 7, HBD 3, PSA 138.02, QED 0.29
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2cc(C)ns2)c(F)c1
InChIKey: GAZSEJCQFCSQBB-XPTSAGLGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 382.39, ALogP 2.14, HBA 5, HBD 3, PSA 92.35, QED 0.76
Compound (SMILES): C=CCN(C)C(=O)c1cnc2[nH]cc(-c3cc(F)c4ncccc4c3)c2c1
InChIKey: CJXCXSPUKJXTHK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 360.39, ALogP 4.18, HBA 3, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): Cc1cccc2c1C(=O)C(O)(O)C2=O
InChIKey: ZZSIKUNRUHSIJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 192.17, ALogP 0.05, HBA 4, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): COc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: AHJOASUAGIDLOR-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.38, ALogP 2.22, HBA 6, HBD 2, PSA 95.78, QED 0.89
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1
InChIKey: OJYFETIOPQLONV-HDICACEKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.47, ALogP 4.49, HBA 4, HBD 1, PSA 64.35, QED 0.71
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)cc1
InChIKey: IZDOHLGFNXPMME-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at TRbeta (unknown origin) by Lanthascreen TR-FRET assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 286.33, ALogP 3.06, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)nc45)nc23)s1
InChIKey: WRPJJQULPJNVGP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.49, ALogP 4.58, HBA 7, HBD 3, PSA 122.05, QED 0.38
Compound (SMILES): CCCCCn1nc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)cc1C(C)(C)C
InChIKey: XOFAPEHHHBUGIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 387.57, ALogP 4.18, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): O=C(N[C@@H](CCCN1CCCCC1)C(=O)NCCc1ccccc1)c1ccccc1-c1ccccc1
InChIKey: KBVAAQNGTAUNPZ-LJAQVGFWSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-FFRF-NH2 from human FLAG-tagged NPFFR2 expressed in CHO cell membrane incubated for 30 mins by Topcount scintillation counting method
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 483.66, ALogP 5.08, HBA 3, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): O=c1ccoc2ccc(OCCCN3CCCCC3)cc12
InChIKey: JNJSWDFXEMVLOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 287.36, ALogP 3.05, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN(CCO)C4)ncc2F)cn1
InChIKey: LAQFGRIIXMUNAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 396.47, ALogP 3.15, HBA 7, HBD 2, PSA 79.1, QED 0.67
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1
InChIKey: NUBWFWVVKLRSHS-OAHLLOKOSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.46, ALogP 3.63, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2c(=O)n(C)ncc2c1
InChIKey: BMIOKRDFVUBFGH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 410.49, ALogP 4.61, HBA 4, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ROFHLBPXSXAITA-GICDRNJKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1635.9