lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(Cn2nc(-c3ccc4cc(OC5CC5)ccc4c3)c3c(N)ncnc32)COC1
InChIKey: JNDZGDMKSGVQGD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 401.47, ALogP 3.81, HBA 7, HBD 1, PSA 88.08, QED 0.55
Compound (SMILES): COc1cccc(C2=NOC(CN3C(=O)c4ccccc4S3(=O)=O)C2)c1
InChIKey: XZAMSVPSLLXZMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 2.03, HBA 6, HBD 0, PSA 85.27, QED 0.82
Compound (SMILES): O=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: OJYJCJWYZIYDKQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.43, ALogP 6.01, HBA 2, HBD 3, PSA 69.81, QED 0.37
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3c2)cc1OC
InChIKey: CJTVDIBZBUWIFC-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 7.57 nM (pChEMBL 8.119999885559082)
Descriptors: MW 355.4, ALogP 4.04, HBA 4, HBD 1, PSA 60.03, QED 0.56
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CCCCN3)[nH]c(=O)c2s1.Cl.Cl
InChIKey: KCGPTAZDEINSOJ-XRIOVQLTSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using biotin-STK-substrate 2 as substrate preincubated with enzyme for 5 mins followed by ATP addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 315.4, ALogP 2.5, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RXPXWWCJPKNLJV-FLAUDIHOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 3675.25
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YLADWDQDWRZBRE-CURYUGHLSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of 20 nM [3H]UR-DE257 from human H2R expressed in Sf9 cell membranes co-expressing GsalphaS by competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 277.42, ALogP 2.07, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): COc1ncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)cc1NS(C)(=O)=O
InChIKey: GCNQAYUBPBOCDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.54, ALogP 1.82, HBA 9, HBD 2, PSA 118.57, QED 0.52
Compound (SMILES): N#CCC(=O)N1CCCC(Cn2nc(Br)c3c(N)ncnc32)C1
InChIKey: ARDSHSJTKHPARU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 396.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.23, ALogP 1.32, HBA 7, HBD 1, PSA 113.72, QED 0.86
Compound (SMILES): O=C(O)[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)C[C@H]1O
InChIKey: IBIKHMZPHNKTHM-RDTXWAMCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of RORgammaT in IL-1B/IL-23/IL-2/IL-6/T-Activator CD3/28 Dynabeads-stimulated human PBMC cells assessed as reduction in Th17 differentiation by measuring reduction in IL-17A level incubated for 4 days post-cell stimulation by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.89, ALogP 3.67, HBA 6, HBD 2, PSA 95.66, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCN1C(=O)CCc3ccccc31)CC2
InChIKey: HXKLEFGLUSKFGX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes in the presence of sigma1 receptor ligand (+)-pentazocine incubated for 120 mins by scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 394.52, ALogP 3.82, HBA 4, HBD 0, PSA 42.01, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc(N)c3nc(-c4ccco4)sc3n2)o1
InChIKey: DSWHEWMWFGQIQI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 298.33, ALogP 3.5, HBA 7, HBD 1, PSA 90.97, QED 0.61
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1
InChIKey: BUPMTJAOXVYJAY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.48, ALogP 5.01, HBA 4, HBD 3, PSA 88.27, QED 0.4
Compound (SMILES): CCNc1ccc([C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: RQXSBINUFZALFA-BUVWRSTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 500.68, ALogP 5.52, HBA 5, HBD 1, PSA 42.96, QED 0.54
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@](O)(CO)C2)c(Cl)c1
InChIKey: TUADROHZTJLERW-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.37, ALogP 1.44, HBA 7, HBD 2, PSA 135.77, QED 0.65
Compound (SMILES): CS(=O)(=O)c1cc(Br)cc(-c2nnc(-c3ccc(C(=O)N[C@@H](Cn4ccnc4)c4ccc(-c5ccc(F)cc5)cc4Cl)cc3)o2)c1
InChIKey: GWNWIEYNTYTQJX-PMERELPUSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity to recombinant full length human CYP51 expressed in Escherichia coli incubated for 30 sec using [3H] labelled substrate by HPLC analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 721.01, ALogP 7.4, HBA 8, HBD 1, PSA 119.98, QED 0.17
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccccc2)nnn1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: KACXHPIOLAFDNG-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.49, ALogP 4.35, HBA 6, HBD 2, PSA 106.34, QED 0.37
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(C#N)c2)CC1
InChIKey: QWWMNIZBTUYTCH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 294.35, ALogP 3.09, HBA 3, HBD 0, PSA 53.33, QED 0.75
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: XISVSTPEXYIKJL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus expression system measured after 60 mins by LanthaScreen assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.41, ALogP 1.58, HBA 10, HBD 1, PSA 104.16, QED 0.58
Compound (SMILES): Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIKey: ZFBHXVOCZBPADE-SSEXGKCCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to C-terminal human Mcl-1-MBP fusion protein expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 829.27, ALogP 7.76, HBA 12, HBD 1, PSA 128.21, QED 0.1
Compound (SMILES): COc1nn2cc(-c3cc4c(OC)cccc4o3)nc2s1
InChIKey: HDUZNTFLTHRWAF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 301.33, ALogP 3.22, HBA 7, HBD 0, PSA 61.79, QED 0.58
Compound (SMILES): COCC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: CAXQLHIXVZVOAJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 394.52, ALogP 3.14, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): O[C@@H]1c2ccnn2CC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIKey: IFVZLNHSMBKMSZ-XKQJLSEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 2.4, HBA 5, HBD 1, PSA 55.87, QED 0.75
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4ccc(F)cc4)C3)cc2oc1=O.Cl
InChIKey: YOWUEPXICGUKNK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometric Ellman's method
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 395.47, ALogP 4.84, HBA 4, HBD 0, PSA 42.68, QED 0.58
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1
InChIKey: ACWKGTGIJRCOOM-HHHXNRCGSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant GST-tagged human CDK2/cyclin-E expressed in sf9 cels using biotin-Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by substrate addition and measured after 25 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.44, ALogP 3.61, HBA 7, HBD 2, PSA 100.85, QED 0.67
Compound (SMILES): Oc1ccc2c(O)ncc(-c3cc(F)c(F)c(F)c3)c2c1
InChIKey: CMNAKAUBHYLUQT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human AKR1C3 using S-tetralol as substrate in presence of NADP by fluorescence method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 291.23, ALogP 3.73, HBA 3, HBD 2, PSA 53.35, QED 0.67
Compound (SMILES): Cn1cc(-c2cc3nccnc3c(NC[C@@H]3CNCCC3(F)F)n2)cn1
InChIKey: KNGBPOUPNSUJPG-LBPRGKRZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human B cells assessed as suppression of anti-IgM-induced CD69 surface expression preincubated for 30 mins followed by anti-IgM addition measured after 3.5 hrs by flow cytometric analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 359.38, ALogP 2.08, HBA 7, HBD 2, PSA 80.55, QED 0.74
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)nc2cnccn12
InChIKey: QKBXFUHRWRJTOQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant C-terminal RLuc8-fused human D1 receptor expressed in HEK29T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 15 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 356.39, ALogP 4.95, HBA 6, HBD 0, PSA 65.45, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: QNCALQNHCSHYFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A adenosine receptor expressed in HEK293 cell membranes measured after 2 hrs by scintillation spectrometric method
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 517.54, ALogP 1.71, HBA 10, HBD 1, PSA 133.77, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCN1CCNCCNCC1
InChIKey: JBSDBYXRHGAOIT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) T790M mutant expressed in baculovirus expression system after 1 hr in presence of ULight-labeled peptide substrate and ATP by LANCE ultra kinase assay
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 595.12, ALogP 5.02, HBA 9, HBD 3, PSA 92.8, QED 0.21
Compound (SMILES): Cc1ccc(N2C(=O)C(O)=C(C(=O)C(C)C)C2C2CCCCC2)cc1
InChIKey: PUKIAWNJPGVZPZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 341.45, ALogP 4.33, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: UKSUKCFAXQZWEG-RPHQFHTDSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 3718.27
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2occc2c1
InChIKey: JGLHXQXUHKJCKZ-HBJKKLOVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-norBNI from human delta opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cc(C2CCC2)[nH]n1
InChIKey: DTNFOGMAASDEQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 331.42, ALogP 4.53, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-c2noc(-c3cc4c(C(F)(F)F)ccc(F)c4o3)n2)cc1
InChIKey: FXUBADJBEQLXCF-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 392.26, ALogP 5.01, HBA 5, HBD 1, PSA 89.36, QED 0.49
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2[C@@H]3CC[C@H]2COC3)CC1
InChIKey: FHODREPDGXGHBI-IYBDPMFKSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MGLL derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 549.43, ALogP 4.82, HBA 5, HBD 0, PSA 45.25, QED 0.5
Compound (SMILES): C=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: XIMGYPHSYIMHAW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human partial length FLT3 D835V mutant (V592 to Y969 residues) expressed in Escherichia coli after 1 hr by qPCR analysis
Measurement: Kd = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.5, ALogP 4.8, HBA 7, HBD 3, PSA 123.89, QED 0.39
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CC(=O)NCC(F)(F)F)nc3cnc4[nH]ccc4c32)CC1
InChIKey: JNUDIJJVTYHAPN-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured after 90 mins by MS analysis
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 418.42, ALogP 3.78, HBA 5, HBD 2, PSA 99.39, QED 0.66
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2Cl)c(-c2ccccc2)o1
InChIKey: KCXXPIVBPKZWHN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 327.77, ALogP 4.68, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
InChIKey: UDEAKWSKOGAXIJ-JXMROGBWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL in human KU812 cells assessed as inhibition of BCR/ABL autophosphorylation at Y245 site after 1 hr by immunoblotting analysis
Measurement: EC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 580.68, ALogP 6.02, HBA 6, HBD 2, PSA 77.15, QED 0.24
Compound (SMILES): Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: XZQLYCMLGSOHOX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human FADD-deficient Jurkat I 2.1 cells assessed as protection against TNFalpha-induced necroptosis measured after 24 hrs by MTS assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 210.24, ALogP 2.94, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)NCCCCCCNC(=O)CCCCCn4cc(C(=O)c5cccc6ccccc56)c5ccccc54)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: DNFQAWUDLDDLDB-BLEUKKESSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]HS-665 from KOR in guinea pig brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 854.06, ALogP 7.24, HBA 10, HBD 3, PSA 143.72, QED 0.04
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(OC/C(F)=C/CN)cc1)c1ccccc1.Cl
InChIKey: KIFNERWFYOPRCT-TZLGVYDDSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of recombinant human SSAO using benzylamine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 364.44, ALogP 2.92, HBA 4, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): COc1ccc(-c2coc3cc(OCCCCN4CCCCC4)ccc3c2=O)cc1
InChIKey: MXTJXSPHYQMIRK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse plasma BuChE using S-butyrylacetylthiocholine iodide as substrate measured after 30 mins by Ellman's method relative to control
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.51, ALogP 5.11, HBA 5, HBD 0, PSA 51.91, QED 0.49
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1ccnc(N2CCOCC2)c1
InChIKey: PVTURUFYCWXEGM-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.47, ALogP 1.88, HBA 7, HBD 1, PSA 90.72, QED 0.76
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1coc2ccccc12
InChIKey: OWYGBCDGAWXBBK-HBJKKLOVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-norBNI from human delta opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 16.83 nM (pChEMBL 7.769999980926514)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)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: NMQUIMIHINHOMQ-FROOAQRNSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1590.9
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cccc(F)c1.Cl
InChIKey: KZNQJENWWBNITI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 432.58, ALogP 6, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)C[C@@H]1C[C@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: SUJXBDJLOIDKBO-LZAGWAHOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 472.46, ALogP 6.5, HBA 2, HBD 2, PSA 48.13, QED 0.31
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1ccsc1
InChIKey: BYWYOMPEDCPVLV-UZDFUANBSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein using spectrozyme F IXa as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 2205 nM (pChEMBL 5.659999847412109)
Descriptors: MW 457.68, ALogP 6.99, HBA 5, HBD 0, PSA 47.89, QED 0.35
Compound (SMILES): Oc1ccc(/C=N/c2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: LPFRQQSAVVOOFW-FYJGNVAPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 302.38, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCCc1ccc(OCCF)cc1)CC2O
InChIKey: RPFRSXXUVPQMQP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-Di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.47, ALogP 3.65, HBA 4, HBD 2, PSA 52.93, QED 0.69
Compound (SMILES): Fc1cc2nc(-c3cncnc3C(F)(F)F)n(C3CC3)c2cc1F
InChIKey: VNILRKBSTICRTL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin)
Measurement: IC50 = 6445 nM (pChEMBL 5.190000057220459)
Descriptors: MW 340.26, ALogP 4.13, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1cnc(C(c2ccccc2)c2ccccc2)s1)C(=O)O
InChIKey: KTTFYKWLBNOWBT-KRWDZBQOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.55, ALogP 2.77, HBA 5, HBD 5, PSA 141.19, QED 0.18
Compound (SMILES): Clc1ccc(C#Cc2nc(N[C@H]3C[C@H]4CC[C@@H]3C4)c3nc[nH]c3n2)s1
InChIKey: ZLZOXDIZMGUNRB-LOWVWBTDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 369.88, ALogP 4.07, HBA 5, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): C=CC(=O)N(CC)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: VZROXOWFGUBXPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by anti-IgM antibody/IL4 stimulation and measured after 16 hrs by flow cytometry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 521.57, ALogP 4.86, HBA 6, HBD 2, PSA 110.44, QED 0.37
Compound (SMILES): O=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1C1CCCCC1
InChIKey: BGKNCLRIKYQHMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) using Ulight-4E-BP1 as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.56, ALogP 5.35, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): Cc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(=O)(=O)Cl
InChIKey: ZGAMYSVQDGMDNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as intrinsic dissociation constant by thermal shift assay
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 331.78, ALogP 1.67, HBA 4, HBD 1, PSA 91.75, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(Br)cc2)CC1
InChIKey: UVHCYAYELJOQKF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 552.52, ALogP 4.89, HBA 5, HBD 2, PSA 60.08, QED 0.28
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NCCCCO)n2)cn1
InChIKey: GNMMAGUTRIXXSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human B cells assessed as suppression of anti-IgM-induced CD69 surface expression preincubated for 30 mins followed by anti-IgM addition measured after 3.5 hrs by flow cytometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.42, ALogP 2.34, HBA 7, HBD 2, PSA 87.06, QED 0.64
Compound (SMILES): COc1ccccc1OCCNCC(CO)OC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: SPRLGQZCXCBSDY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 407.51, ALogP 3.83, HBA 5, HBD 2, PSA 59.95, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SPUOFFASGFWXQK-BPTUYQQTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 760.94, ALogP 1.43, HBA 8, HBD 10, PSA 263.75, QED 0.06
Compound (SMILES): CC(C)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](CC(N)=O)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: SGVSOCSOUHHZAS-VSZQRYKDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1678.93
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
InChIKey: AUIAOCHKUNGZHV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human N-terminal His6-tagged RORgamma (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 563.49, ALogP 5.78, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccn3)no2)C1
InChIKey: SDSHASIAJMQRNK-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.29, ALogP 1.02, HBA 6, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cnccn2)C1=O
InChIKey: PFSGEFYLEHABKV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.47, ALogP 2.31, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): C=CC(=O)N1CC(OCc2ccc([C@H](C)Nc3ncc4c(n3)N(CC(C)C)C(=O)OC4)cc2)C1
InChIKey: CXBUALZPMGDWCK-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 465.55, ALogP 3.68, HBA 7, HBD 1, PSA 96.89, QED 0.56
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Br)cc2)CC1)NN(Cc1ccc(F)cc1)c1ccccc1
InChIKey: SEINGJRWPXTFAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 540.48, ALogP 5.02, HBA 4, HBD 2, PSA 50.85, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(N)=O
InChIKey: MQQDPSUPLXJFOS-YTAGXALCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 3 NS2B-NS3 protease preincubated for 20 mins followed by Abz-RRRRSAG-nY-NH2 addition and measured for 60 mins by fluorescence method
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1345.57
Compound (SMILES): NC(=O)COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: BWSCSSSMXYJTQJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 376.38, ALogP 0.99, HBA 8, HBD 2, PSA 130.53, QED 0.53
Compound (SMILES): CS(=O)(=O)CCCCS(=O)(=O)c1ccc(CN)s1
InChIKey: ZVXOQENNSYIFDB-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 311.45, ALogP 0.81, HBA 6, HBD 1, PSA 94.3, QED 0.75
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)CC(F)C1
InChIKey: VHHMNEWIYJHDIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of recombinant human PIM3 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 465.51, ALogP 2.92, HBA 8, HBD 3, PSA 115.09, QED 0.55
Compound (SMILES): Cc1cc(C)cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)c1
InChIKey: WSFRNUURSLQDAL-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.59, ALogP 3.73, HBA 6, HBD 1, PSA 94.3, QED 0.66
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccc(O)cc1
InChIKey: WYMATKYBBDYTOR-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 215.25, ALogP 2.37, HBA 3, HBD 2, PSA 55.48, QED 0.77
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: PDKDFHUUMWFASM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5CT from human 5-HT7R expressed in human HEK293 cells
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 462.02, ALogP 3.87, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)nc(Cl)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: JBXCXRPFVBRNSC-HJSGNCTISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 692.86, ALogP -0.66, HBA 19, HBD 6, PSA 309.42, QED 0.11
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)c1cncs1
InChIKey: XGPDPODYEGNQHX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 283.36, ALogP 3.03, HBA 5, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(/C=N/O)c4ccccc43)CC2)CC1
InChIKey: KXDZSADJKWDKCN-ATIASUJISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 367.54, ALogP 5.3, HBA 4, HBD 1, PSA 40.76, QED 0.45
Compound (SMILES): COc1ccccc1[C@@H]1C(C(=O)C(C)C)=C([O-])C(=O)N1c1ccc(-c2ccsc2)cc1.[Na+]
InChIKey: KZWVKUWRMFLIAT-VZYDHVRKSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at P2X2 receptor (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 433.53, ALogP 5.55, HBA 5, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc(NCCCC(=O)NO)c2ccccc2n1
InChIKey: OQBTZSPSRKQWJQ-ZDUSSCGKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged and C-terminal His-tagged HDAC4 expressed in baculovirus infected insect cells using fluorogenic HDAC class2a as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 421.47, ALogP 2.56, HBA 9, HBD 5, PSA 153.63, QED 0.16
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NC(=O)C(O)C(O)(C(F)(F)F)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: HFWCHVPVJMMLEE-ANWICMFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 707.51, ALogP 6.81, HBA 5, HBD 3, PSA 88.02, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)cc1OC
InChIKey: DUKVDAMVZCBAAY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.56, ALogP 3.81, HBA 10, HBD 2, PSA 119.74, QED 0.3
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2F)C1c1cccc(Br)c1)C1CC1
InChIKey: LZRAWLGPIYPQSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor assessed as reduction in CCL2-induced G-protein activation preincubated for 30 mins in presence of CCL2 followed by incubation of 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 495.14, ALogP 5.23, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)OCOC(=O)OC(C)C)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: YZRLOQXLIIZRDE-JWQCQUIFSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 669.67, ALogP 4.32, HBA 11, HBD 4, PSA 203.17, QED 0.03
Compound (SMILES): Cc1cccc2nc3c(nc12)-c1ccccc1/C3=N/O
InChIKey: ZJWZDMQTDMVQQB-CYVLTUHYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to human partial length JNK3 (V28 to Q422 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 261.28, ALogP 3.15, HBA 4, HBD 1, PSA 58.37, QED 0.39
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)[N-][N+](=O)[O-])cc1.[Ag+]
InChIKey: KPCLWOKOBJEQIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 244.25, ALogP 1.01, HBA 5, HBD 0, PSA 94.62, QED 0.58