lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C3(C[C@]12C)N=N3
InChIKey: XTYPPDSIUKPGGA-NHQGGFKJSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]muscimol from human GABAA receptor alpha1beta3gamma2 expressed in HEK293 TetR cell membranes after 1 hr by liquid scintillation counting method
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.5, ALogP 4.37, HBA 4, HBD 1, PSA 62.02, QED 0.77
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2C[C@H]3C[C@@H]2CN3)CN1)[C@H]1CCCc2cccnc21
InChIKey: FUIQAGUAFJESOC-CTVDGRRTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.57, ALogP 2.66, HBA 5, HBD 2, PSA 43.43, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: ZQMJRMGRRHWVKV-QHCPKHFHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 449.58, ALogP 2.9, HBA 4, HBD 1, PSA 83.71, QED 0.63
Compound (SMILES): O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)C1CC1
InChIKey: NREOZWPOBWZLGL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.06, HBA 2, HBD 3, PSA 73.57, QED 0.53
Compound (SMILES): CSC1=NC(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N1
InChIKey: WQJGSVBTMYODME-YBEGLDIGSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 358.85, ALogP 4.11, HBA 4, HBD 1, PSA 50.69, QED 0.84
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: CFAJZNAOOOFZDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 395.91, ALogP 3.13, HBA 4, HBD 3, PSA 101.29, QED 0.6
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCC(C)C3)cc2F)c1
InChIKey: GXPYOMYHIWPZLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 3.77, HBA 8, HBD 1, PSA 96.89, QED 0.46
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIKey: QEKAKJCLAFAJTF-GRPWRLQVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.72
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cccc(-c2ccc3c(=O)[nH]cnc3c2)c1
InChIKey: GTDRUFDOKAMNII-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 24.75 nM (pChEMBL 7.610000133514404)
Descriptors: MW 390.83, ALogP 4.89, HBA 3, HBD 3, PSA 86.88, QED 0.47
Compound (SMILES): COc1cc2nc(N3CCC[C@H](NC4=CC(=O)c5ccccc5C4=O)C3)nc(N)c2cc1OC
InChIKey: ZLHMTVZLNSBOJW-AWEZNQCLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.51, ALogP 2.75, HBA 9, HBD 2, PSA 119.67, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)oc2n1
InChIKey: NSYSIPJWEQHKPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Neutral antagonist activity at human CB2 assessed as inhibition of WIN552122-induced suppression of cAMP formation preincubated for 15 mins followed by forskolin addition for 30 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 343.82, ALogP 3, HBA 6, HBD 0, PSA 58.29, QED 0.71
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(NC3CCCCC3)ncnc21
InChIKey: ZDQIJRMPWIWFPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 335.46, ALogP 4.65, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nnc(COc4ccc5c(c4)CCCC5)o3)sc2c1
InChIKey: QORIGXQNWZTPDI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35346
Assay: Inhibition of FAK phasphorylation at Tyr397 residues in rat C6 cells after 24 hrs by ELISA
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 482.59, ALogP 4.88, HBA 9, HBD 1, PSA 99.37, QED 0.35
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CC[C@@H]1CCCNC1)[C@H]1CCCc3cccnc31)C2
InChIKey: YPLCBNLGVGQEFT-AMDXRBSFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 404.6, ALogP 3.87, HBA 4, HBD 2, PSA 40.19, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)[C@H](Cc1ccccc1)N(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: YUUZXYIURFEAIK-WJUYPRDGSA-N
Target: C-C chemokine receptor type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P46092
Assay: Antagonist activity at human CCR10 expressed in human U2OS cells assessed as inhibition of CCL27-induced beta-arrestin recruitment pre-incubated for 30 mins before CCL27 stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 932.17, ALogP 2.84, HBA 11, HBD 2, PSA 195.28, QED 0.17
Compound (SMILES): CC(C)=C(C)c1ccc(-c2cnc(CCC(=O)O)o2)cc1
InChIKey: CUKBEVXJULALEW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of human Gal4-fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.34, ALogP 4.17, HBA 3, HBD 1, PSA 63.33, QED 0.9
Compound (SMILES): N#Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)cc2c1
InChIKey: FEHMNCBSHBJBEQ-GMAHTHKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.48, ALogP 2.84, HBA 5, HBD 4, PSA 136.69, QED 0.39
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCCCCC1)C(=O)O
InChIKey: YLILOIOKZOPYFJ-UWVGGRQHSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 259.3, ALogP 0.84, HBA 4, HBD 3, PSA 109.85, QED 0.61
Compound (SMILES): COc1ccc(C2(C)NC(=O)N(CC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1.Cl
InChIKey: MALSJBCWTXGIHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 528.65, ALogP 3.23, HBA 6, HBD 2, PSA 85.35, QED 0.42
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(NC3CCOC3)ncnc21
InChIKey: GBJPOTZOPSNSFN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 309.37, ALogP 2.71, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): COCC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: WKTOCKPZCRWEKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.23
Compound (SMILES): O=C(Nc1cccc(-c2ccc3c(=O)[nH]cnc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ODFIZBSVZAOKGU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.83, ALogP 5.91, HBA 3, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NC(C)C(C)C)cc1.Cl
InChIKey: XVHCDHLPPDVXOB-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 by stopped flow CO2 hydrase assay
Measurement: Ki = 107.7 nM (pChEMBL 6.96999979019165)
Descriptors: MW 330.45, ALogP 0.97, HBA 5, HBD 3, PSA 87.66, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)C[C@H]2Cc2ccccc2)cc1
InChIKey: IFFWROHSTWSEMR-HSZRJFAPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 477.59, ALogP 2.47, HBA 4, HBD 1, PSA 100.78, QED 0.59
Compound (SMILES): O=C(CCCCCCN(Cc1ccc(F)cc1)c1ncc(C(=O)NCCCn2ccnc2)s1)NO
InChIKey: WSTLKKSKCYMNAA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 502.62, ALogP 3.76, HBA 8, HBD 3, PSA 112.38, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2cc3ccccc3o2)cc1
InChIKey: JBUSCZNNJOPVFG-LKUDQCMESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 2887.8 nM (pChEMBL 5.539999961853027)
Descriptors: MW 469.54, ALogP 3.37, HBA 7, HBD 2, PSA 131.83, QED 0.32
Compound (SMILES): CC(C(=O)Nc1ncccc1Cl)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: USGMLVCELYJTDK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Mixed-type inhibition of B6CBAF1/J mouse brain FAAH using [3H]AEA as substrate after 10 mins by Dixon plot analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 420.82, ALogP 5.63, HBA 4, HBD 2, PSA 66.91, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1
InChIKey: LZMJNVRJMFMYQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) One-hour enzymatic assay without pre-incubation
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 470.53, ALogP 4.64, HBA 8, HBD 2, PSA 95.76, QED 0.38
Compound (SMILES): Cl.Cl.NCC#Cc1cnccc1-c1ccco1
InChIKey: DXLWXWLMWIUUCI-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 198.22, ALogP 1.65, HBA 3, HBD 1, PSA 52.05, QED 0.71
Compound (SMILES): CC(C)Oc1cc(-c2nc(CN3CCN(C)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: SQPURFIALRFCBJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal GST-tagged c-MET cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 656.28, ALogP 6.46, HBA 11, HBD 2, PSA 112.58, QED 0.19
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: CTMODUMJWIENCS-WSDLNYQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: Ki = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 371.87, ALogP 3.06, HBA 4, HBD 2, PSA 64.93, QED 0.63
Compound (SMILES): O=c1oc2ccccc2c2nn(Cc3ccccc3)c(Cc3ccccc3)c12
InChIKey: KLDCAVYSPIXJLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.78, HBA 4, HBD 0, PSA 48.03, QED 0.43
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc4oc(=O)[nH]c4c3)n(-c3ccccc3)c(=O)c12
InChIKey: CHYVFILMZHSKJD-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110gamma using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 494.52, ALogP 3.44, HBA 10, HBD 3, PSA 149.13, QED 0.33
Compound (SMILES): NCC1CC1CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: ZKWKKAVOVBLNQA-HDJSHQJTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed by acetylcholine stimulation measured for 90 secs
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 376.55, ALogP 3.07, HBA 4, HBD 2, PSA 54.18, QED 0.81
Compound (SMILES): Cc1ccnc(OCc2ccc(F)cc2)c1C(=O)NC1CCCCCC1
InChIKey: FQBDLLQDJPGLMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.44, ALogP 4.56, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1ccc(C2(C)NC(=O)N(CC(O)CN3CCN(c4ccccc4OC)CC3)C2=O)cc1.Cl
InChIKey: RCPRDJHKYNPECM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.55, ALogP 1.65, HBA 7, HBD 2, PSA 94.58, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIKey: YOLWLZFDBXYATH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1180.7 nM (pChEMBL 5.929999828338623)
Descriptors: MW 338.35, ALogP -1.5, HBA 6, HBD 3, PSA 144.12, QED 0.61
Compound (SMILES): O=C(O)CCCc1nc2cccc(F)c2c(=O)[nH]1
InChIKey: YSROQPAPTBAYKW-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of Pseudomonas aeruginosa PAK secreted full length ExoS using human GST-fused vH-Ras as substrate preincubated for 10 mins followed by epsilonNAD+ addition measured at 30 mins in presence of 14.3.3beta and epsilonNAD+ by real-time fluorescent assay
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 250.23, ALogP 1.47, HBA 3, HBD 2, PSA 83.05, QED 0.86
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: AQTAIKFZTTZGCE-ZHECQJHESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 1015.23
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1SCC
InChIKey: JGERPIPAWWMTRO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of N-terminal deletion human NMT2 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 367.47, ALogP 5.1, HBA 5, HBD 0, PSA 48.42, QED 0.43
Compound (SMILES): CCS/C(Nc1ccccc1)=C(\C#N)C(=O)Nc1ccc(OC)cc1
InChIKey: KREPXHBANDJFSE-HTXNQAPBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 353.45, ALogP 4.23, HBA 5, HBD 2, PSA 74.15, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCC(=O)OCn1cc(F)c(=O)[nH]c1=O.Cl
InChIKey: QVBSNIDCWLTTJC-UVXJWDRCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 507.52, ALogP -1.25, HBA 9, HBD 5, PSA 185.61, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2Cc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: OGPXNZLLZGSJPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 211.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 371.39, ALogP -0.32, HBA 10, HBD 2, PSA 160.49, QED 0.49
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)C3CCCCC3)OC2=O)c2ccccc21
InChIKey: DPQYCBYVJBHECV-GZTJUZNOSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 397.47, ALogP 3.36, HBA 6, HBD 1, PSA 77.76, QED 0.62
Compound (SMILES): COc1cc2nc(N3CCC[C@H](N)C3)nc(N)c2cc1OC
InChIKey: NZORUWSOGKMFNY-VIFPVBQESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 303.37, ALogP 1.16, HBA 7, HBD 2, PSA 99.52, QED 0.88
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@@H]3Cc4ccccc4[C@H]3NC(=O)CCN(C)C)cc2c1
InChIKey: IVSKBLPKDGJOST-NFBKMPQASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.51, ALogP 2.94, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): O=C(O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O
InChIKey: NVTKJBXOBFRPLQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of recombinant human FIH using 2OG as substrate and Fe2 as co-factor assessed as hydroxylation incubated for 15 mins in presence of L-ascorbate by LC-MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 393.44, ALogP 1.54, HBA 7, HBD 3, PSA 130.63, QED 0.7
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCO)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: PDKUDXCOBRKIOR-FJXZVBKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 561.03, ALogP 4.53, HBA 9, HBD 1, PSA 125.43, QED 0.25
Compound (SMILES): CN1CCN(c2cc(Nc3ncc(Cl)c(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: STELADISASHNKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 503.03, ALogP 3.26, HBA 9, HBD 3, PSA 110.69, QED 0.45
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)N(C)Cc4ccc(Cl)cc4)C=C[C@]32C(=O)OC)cc1
InChIKey: GAEOESOFCJGURG-UUOMMXDQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 596.55, ALogP 7.07, HBA 5, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)NCc1ccccc1
InChIKey: DPMNMEXKPODRQY-INIZCTEOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 (Phe99 to Leu271 residues) expressed in Escherichia coli using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 95200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 421.43, ALogP 1.42, HBA 6, HBD 3, PSA 155.71, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: MYNNHDMKXARIMJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 0.684 nM (pChEMBL 9.15999984741211)
Descriptors: MW 311.35, ALogP 2.28, HBA 6, HBD 2, PSA 83.33, QED 0.67
Compound (SMILES): O=C(NC1CCCCCC1)c1c(-c2ccccc2)ccn(Cc2ccc(F)cc2)c1=O
InChIKey: XFCFHDRWNFQOJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.51, ALogP 5.16, HBA 3, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): Cc1nc2c(c(Nc3c[nH]nc3C(=O)Nc3ccc(N4CCNCC4)cc3)n1)CCC2
InChIKey: DXUDRTZDTCQOLU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR by Hotspot assay
Measurement: IC50 = 94.62 nM (pChEMBL 7.019999980926514)
Descriptors: MW 418.51, ALogP 2.4, HBA 7, HBD 4, PSA 110.86, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1)cn2C(C)=O
InChIKey: GMINUTRRQLVDKN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.44, ALogP 3.66, HBA 7, HBD 2, PSA 115.45, QED 0.5
Compound (SMILES): CCN1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: YUMNREPPCIMPKZ-RDGATRHJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.62, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc2ccccc12)NNc1nc(Cl)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: SAADJMHBPSBXOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 684.23, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.06
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-MOVYNIQHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC)ccc43)nc2N1C1CCCC1
InChIKey: TWYRQXNMQMYEGC-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 7146 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.53, ALogP 3.28, HBA 6, HBD 1, PSA 83.36, QED 0.68
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccc(Cl)cc1
InChIKey: XRXLLPMYFVTPGO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 378.62, ALogP 3.53, HBA 4, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(NCc3ccccc3)cc12
InChIKey: GWXADKMHWFINJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 5.05, HBA 5, HBD 1, PSA 60.06, QED 0.44
Compound (SMILES): O=C(NC1CC1)c1nn2c(c1-c1ccnc(OC(F)F)c1)OCCC2
InChIKey: MYBATSJXBUMOOH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full length human PDE4A3
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 350.33, ALogP 2.22, HBA 6, HBD 1, PSA 78.27, QED 0.89
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)C(O)C(F)(F)S3(=O)=O)c1
InChIKey: HZDKYXAZAPXCKQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Scintillation Proximity Assay (SPA): The total assay volume was about 100 μL in the following configuration: 2-μL compound in DMSO, 88 μL buffer with protein and probe and 10 μL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 μM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of a compound, a buffer solution, containing 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 120 and 100 nM HIF-2α HIS TAG-PASB Domain, was prepared and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To each compound, 88 μL of the buffer solution was then added. The plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 μL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2-hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.3, ALogP 3.84, HBA 5, HBD 1, PSA 87.39, QED 0.78
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1OC(C)=O
InChIKey: VJSLAEHMOUSVLS-IGVZYMBNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 506.76
Compound (SMILES): C#CCNCCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: DMHWRANOWGYVGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.43, ALogP 0.73, HBA 6, HBD 3, PSA 79.69, QED 0.39
Compound (SMILES): CCCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c1
InChIKey: QBQNTNGYPHAFJA-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 2689 nM (pChEMBL 5.570000171661377)
Descriptors: MW 460.58, ALogP 4.06, HBA 6, HBD 1, PSA 83.36, QED 0.6
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c12
InChIKey: ONTCKBVHGQBHTF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 437.5, ALogP 6.16, HBA 5, HBD 2, PSA 92.62, QED 0.35
Compound (SMILES): CCNC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: JKULNQJWKJXVEF-NSHDSACASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 (Tyr112 to Arg298 residues) expressed in Escherichia coli using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 87100 nM (pChEMBL 4.059999942779541)
Descriptors: MW 359.36, ALogP 0.24, HBA 6, HBD 3, PSA 155.71, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AQDWBZRKBOUXEG-YFWBWJTRSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 1145.38
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: NGKMCGDSLLOVQU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 548.91, ALogP 5.2, HBA 7, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1
InChIKey: CYYRPFWAMVGRGT-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 522.58, ALogP 4.04, HBA 6, HBD 2, PSA 87.38, QED 0.49
Compound (SMILES): Nc1ccncc1C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2c(F)cc(F)cc2[nH]1
InChIKey: CTRYAARIOLWHAC-UNMCSNQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 447.45, ALogP 3.25, HBA 4, HBD 4, PSA 112.9, QED 0.38
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(NC3CCC3)ncnc21
InChIKey: GYYOGZWIGPQOGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 307.4, ALogP 3.87, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CN(C[C@@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: HVYXYPWZDRWKCC-REWPJTCUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 2.51, HBA 5, HBD 2, PSA 43.43, QED 0.84
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3cccs3)sc2n1
InChIKey: VRCYNPYVXJBCSE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 369.48, ALogP 4.02, HBA 8, HBD 2, PSA 85.95, QED 0.55
Compound (SMILES): CCOCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: FJULFFCNBYKZJR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of BzATP-induced ethidium iodide uptake after 30 mins by spectrofluorometric analysis
Measurement: IC50 = 59.18 nM (pChEMBL 7.230000019073486)
Descriptors: MW 237.69, ALogP 2.46, HBA 4, HBD 0, PSA 39.94, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: WOAWVWOFNRISDY-NRFANRHFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 499.61, ALogP 2.09, HBA 5, HBD 1, PSA 117.85, QED 0.56
Compound (SMILES): CC(=O)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@]2(CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)CO2
InChIKey: NAURXZFHWXEHHU-TVQQKXRKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 408.49, ALogP 1.75, HBA 7, HBD 2, PSA 105.59, QED 0.41
Compound (SMILES): CC(C)C(=O)OC[C@@H]1O[C@@H](n2cnc(N)c3c(C(N)=O)c(Br)nc2-3)[C@@H](O)[C@@H]1O
InChIKey: FECJFYFWBIAIIL-WYLSKWGASA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 in human SK-BR-3 cells assessed as reduction in RNA polymerase 2 Ser2 phosphorylation incubated for 4 hrs by
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 458.27, ALogP -0.36, HBA 10, HBD 4, PSA 175.81, QED 0.44
Compound (SMILES): CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: ZYZYGWWRCWBUMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.23, ALogP 1.32, HBA 5, HBD 2, PSA 115.56, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: LIKDFTWWPULYOJ-FBYJCYDQSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase using Boc-QAR-MCA as substrate measured every 30 secs for 10 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1457.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se]c2ccc(S(N)(=O)=O)cc2)C(C)C)cc1
InChIKey: XDBWUTHSNGQTNQ-GOSISDBHSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 475.49
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl
InChIKey: WAVJRMCNDPAQPS-BAILOTOSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 583.99, ALogP 6.88, HBA 4, HBD 1, PSA 83.91, QED 0.24
Compound (SMILES): Oc1cccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c1
InChIKey: ZOCIUTOGAXVSTJ-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.59, ALogP 6.21, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O
InChIKey: MCDADOMPEINVRO-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of human SMS1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.47, ALogP 5.45, HBA 4, HBD 0, PSA 45.55, QED 0.44
Compound (SMILES): COc1cc2ccn(CCOc3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2c(OC)c1OC
InChIKey: SFICPVORFVXNPV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC8 (1 to 377 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 420.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 513.59, ALogP 4.53, HBA 8, HBD 3, PSA 120.28, QED 0.16
Compound (SMILES): Nc1ccc(-c2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: HATYMLATGSIWGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 253.26, ALogP 2.75, HBA 4, HBD 2, PSA 76.46, QED 0.52
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: FQOJFAZVDGPADJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Competitive inhibition of human DNMT1 using 1 to 100 ug/ml polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 >= 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 508.75, ALogP 6.44, HBA 6, HBD 1, PSA 49.86, QED 0.37
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)Nc2cccc3ccccc23)c1
InChIKey: HOJQNBKLKYCOIL-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to soluble alpha5beta1 integrin (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 476.49, ALogP 1.47, HBA 5, HBD 7, PSA 186.5, QED 0.18
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)(C)C
InChIKey: QVKJHTQSZHYYSV-NRFANRHFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 expressed in Escherichia coli using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.61, ALogP 3.84, HBA 6, HBD 3, PSA 117.09, QED 0.33
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O.Cl
InChIKey: UPEIOYHNUXXEJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 433.51, ALogP 1.51, HBA 6, HBD 2, PSA 99.91, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CFKHGWBNSVRIGR-DARPEHSRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.55, ALogP 2.84, HBA 8, HBD 2, PSA 161.83, QED 0.28
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nccc(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: QATNUIJGLPSGNE-IBGZPJMESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 expressed in Escherichia coli using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.52, ALogP 2.96, HBA 6, HBD 3, PSA 117.09, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NC1(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(N)=O)CCc2ccccc2C1
InChIKey: KZXPBIGXGGBZGL-MWHQWTMUSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1179.39
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1cnc(O)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: LWWPACADRSPIBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 109.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.49, ALogP 1.92, HBA 8, HBD 4, PSA 147.3, QED 0.48
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1)C(=O)O
InChIKey: RSBUOFNPLDYKRF-GJZGRUSLSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 426.35, ALogP 2.34, HBA 5, HBD 4, PSA 138.95, QED 0.51