lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: MZDVYDDLVZYLGV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Tracer Red dye based fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.55, ALogP -0.92, HBA 12, HBD 1, PSA 147.97, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCCCC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: LAOZJXLKWOJSFL-PSVUFWHMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2b assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 933.14, ALogP 8.74, HBA 10, HBD 4, PSA 181.12, QED 0.09
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccccn1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: LJLJARSDBHJRGG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 2 (E352 to M457 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 420.49, ALogP 3.12, HBA 6, HBD 1, PSA 88.06, QED 0.55
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIKey: LCDCVRYMEWMBEV-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 518.62, ALogP 4.73, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WCEAINQCXPGEMW-PGLBAVTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT receptor in Sprague-Dawley rat thoracic aortic ring assessed as reduction in URP-induced contraction by measuring pEC50 for human urotensin-2-induced contraction at 1 x 10'-8M pre-incubated for 30 mins before urotensin-2 stimulation (Rvb = 8.16 +/- 0.08 No_unit)
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1093.34
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1
InChIKey: VOVZXURTCKPRDQ-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.85, ALogP 3.46, HBA 6, HBD 3, PSA 103.37, QED 0.5
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3ccccc3OC)c12
InChIKey: XSQJOMQUAYIBSO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 4.01, HBA 6, HBD 2, PSA 82.29, QED 0.6
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1
InChIKey: HIPFDFQYWKJHND-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.55, ALogP 4.1, HBA 6, HBD 0, PSA 77.53, QED 0.47
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccs1
InChIKey: XZQNOBUSPQZRBM-DOTOQJQBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell membranes
Measurement: Ki > 9300 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 427.53, ALogP 2.42, HBA 7, HBD 1, PSA 84.4, QED 0.61
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1
InChIKey: QBQBMUDNSMUHRR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40
Measurement: EC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 459.8, ALogP 6.02, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): CCc1nccn1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: IMQFUBXBYVBNLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 6 expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 327.79, ALogP 1.63, HBA 5, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): Fc1cccc(Cc2ccnc3c2CC[C@@H]2CNCCN32)c1
InChIKey: LXJQUSCIXJJMCJ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant 5-HT2C receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 297.38, ALogP 2.54, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(CC4CC(C(=O)NO)C4)ccc3OCC)nn12
InChIKey: GTHGSJGOJCVXEE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 439.52, ALogP 2.82, HBA 7, HBD 3, PSA 121.61, QED 0.37
Compound (SMILES): Cc1[nH]c(C(=O)NC/C=C/c2c[nH]c(N)n2)c(Br)c1Br
InChIKey: XRTRMGKJUIMSKZ-NSCUHMNNSA-N
Target: Potassium voltage-gated channel subfamily A member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P17658
Assay: Inhibition of human Kv1.6 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 403.08, ALogP 2.6, HBA 3, HBD 4, PSA 99.59, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(=O)NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: LZUHYMGQNXWOHQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 540.64, ALogP 2.88, HBA 7, HBD 2, PSA 129.14, QED 0.32
Compound (SMILES): O=C(NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: PAEBEJVPSADOMC-HSZRJFAPSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 509.01, ALogP 5.27, HBA 3, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCC(c5ccccc5)CC4)cc3)cc2[nH]1)C(C)C
InChIKey: WRQXJHSPVKHRCR-KQTWMWABSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2b assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.452 nM (pChEMBL 9.350000381469727)
Descriptors: MW 991.25, ALogP 9.99, HBA 10, HBD 4, PSA 181.12, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cccc(Cl)c1
InChIKey: DPAAYBADQOGZSY-BJKOFHAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of dexamethasone induced transactivation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 532.95, ALogP 5.2, HBA 6, HBD 1, PSA 78.15, QED 0.35
Compound (SMILES): NC(=O)c1ccc(OCc2ccccc2F)cc1
InChIKey: ARHAVVDXPGTLBI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of N-terminal His-tagged thioredoxin-fused human ARTD3 (1 to 533 residues) expressed in Escherichia coli Rosetta2 (DE3) using DNA as substrate after 3 hrs in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.25, ALogP 2.5, HBA 2, HBD 1, PSA 52.32, QED 0.9
Compound (SMILES): O=C(N/N=C/c1ccc2ccccc2c1)c1ccc(O)cc1
InChIKey: RNZIMBFHRXYRLL-XDHOZWIPSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.32, ALogP 3.31, HBA 3, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(C(F)(F)F)c1
InChIKey: SMJPJSDEOFDSNC-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.49, ALogP 3.38, HBA 6, HBD 1, PSA 84.4, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)cn1
InChIKey: MUJXZEDIWKGKQD-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to human partial length BAZ2B (S2054 to S2168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 510.6, ALogP 3.78, HBA 7, HBD 1, PSA 102.24, QED 0.45
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: UGPDJIJFANODJH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.54, ALogP 2.87, HBA 8, HBD 1, PSA 75, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ONUUGLJKQIIBGJ-ILOBPARPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 916.06, ALogP 0.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccncc1
InChIKey: PVHPZPKHRNPXOT-VOTSOKGWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): c1cc(CC2CCC2)c2c(n1)N1CCNCC1CC2
InChIKey: WDUJNEUBVHIQQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant 5-HT2C receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 257.38, ALogP 2.15, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cccnc43)c2)C1=O
InChIKey: QRHDTFFVGFIUKH-FQEVSTJZSA-N
Target: Polycystin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P98161
Assay: Inhibition of PKD1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.39, ALogP 0.46, HBA 6, HBD 2, PSA 114.34, QED 0.63
Compound (SMILES): CC(=O)N1c2ccc(-c3ccco3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: OZBRAEGGHPSXJE-SUMWQHHRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 bromodomain 2 (348 to 455 residues) (unknown origin) by ITC
Measurement: Kd = 280.44 nM (pChEMBL 6.550000190734863)
Descriptors: MW 356.42, ALogP 4.27, HBA 4, HBD 1, PSA 71.78, QED 0.89
Compound (SMILES): Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: LGCIKUFVGKSBFD-LJLRIERRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 511.02, ALogP 5.11, HBA 6, HBD 3, PSA 97.11, QED 0.41
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc4sccc34)CC2)ccn1
InChIKey: AOSUTZCGNCJEJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonistic activity at 5-HT2c receptor (unknown origin) after 10 mins by FLIPR assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1C
InChIKey: WDCZOLPCRVTBPH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN- 5B1-4 insect cells using kynuramine as substrate preincubated for 10 mins in presence of substrate followed by enzyme addition and measured every minute for 30 mins by spectrophotometry analysis
Measurement: IC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): Fc1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIKey: YOZGUJJGVBYZQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]LSD from human 5-HT1E receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 231.27, ALogP 1.9, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)NC(C)C)c12
InChIKey: BEKSUJBQAFPFQK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.56, HBA 5, HBD 3, PSA 92.93, QED 0.71
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@H]2c1ccc(F)cc1
InChIKey: NDVMOVOEROCRIO-SFHVURJKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin) assessed as CYP450 induction
Measurement: EC50 > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 445.5, ALogP 4.38, HBA 8, HBD 2, PSA 89.78, QED 0.46
Compound (SMILES): CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCNCC6)cn5)ncc4F)cc3n21
InChIKey: DHPLYCJQWJHXFH-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 490.56, ALogP 4, HBA 8, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): CN1CCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1
InChIKey: BYCLUAVYESDINX-KRWDZBQOSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Human CHIT1 Activity Assay: An enzymatic assay with recombinant human CHIT1 was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). The assay was run in the 96-well plate format, each reaction in the total volume of 100 μL. 4-methylumbelliferyl β-D-N,N′,N″-triacetylchitotriose was used as a substrate for the enzyme. Upon hydrolysis by CHIT1, the substrate releases 4-methylumbelliferyl (4MU) that, when ionized in basic pH, emits fluorescence at 460 nm.Briefly, 40 μL of a substrate was added to each well, followed by 10 μL of compound dilution and 50 μL of CHIT1 recombinant enzyme solution. The reaction was carried out in citrate buffer, pH 5.2, in the dark, at 37° C. for 60 minutes with shaking. After that time the reaction was stopped by adding 195 μL of Stop Solution (pH 10.5) to each well. The fluorescence of the reaction product was measured in Perkin Elmer Envision fluorescent plate reader at an excitation wavelength of 355 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 389.94, ALogP 1.87, HBA 6, HBD 2, PSA 77.31, QED 0.83
Compound (SMILES): COC(=O)Cc1ccc(OCc2oc(-c3cccc(OC)c3)nc2C)cc1
InChIKey: GFUKCIXVOZBJQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at CMV-fused PPARdelta-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells assessed as inhibition of GW0742-induced receptor transactivation after 16 hrs by bright-Glo luciferase reporter gene assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.4, ALogP 3.95, HBA 6, HBD 0, PSA 70.79, QED 0.59
Compound (SMILES): Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
InChIKey: RQYDQAPLARKISN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-stimulated B-cell activation by measuring CD86 expression
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 498.52, ALogP 3.41, HBA 10, HBD 3, PSA 136.77, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc1
InChIKey: WGSFESORDBSYKY-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKKAc peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 4.35, HBA 4, HBD 2, PSA 71.33, QED 0.31
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1N=C(c2ccccc2O)S[C@@H]1C
InChIKey: WSMFZWOSGRIXPV-RIEGTJTDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 1.27, HBA 7, HBD 3, PSA 116.67, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: AKBIFIJQRGIDLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 385.23, ALogP 2.37, HBA 5, HBD 2, PSA 107.08, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nnn[nH]3)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: CJNMMPAEIYFQIJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 497.65, ALogP 6.6, HBA 5, HBD 3, PSA 98.83, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCOCCOc2c(C)cc(C)cc2C)CC1.Cl.Cl
InChIKey: HIGGDBUSQHFDFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells co-expressing Galpha16 assessed as decrease in serotonin calcium mobilization preincubated for 25 mins followed by serotonin challenge measured for 30 secs by aequorin-derived luminescence assay
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 398.55, ALogP 3.84, HBA 5, HBD 0, PSA 34.17, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccccc1
InChIKey: GDQOEEGYQOGYPN-UYAOXDASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cell membranes
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 421.5, ALogP 2.36, HBA 6, HBD 1, PSA 84.4, QED 0.62
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3c(F)cccc3o2)c(N2CCCCCC2)nc1N
InChIKey: ITMHCPYYAUUUAC-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using chromogenic H-D-Ile-L-Pro-L-Arg-p-nitoraniline as substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.44, ALogP 2.61, HBA 7, HBD 4, PSA 147.15, QED 0.38
Compound (SMILES): CC1(C)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: CJCOTNMGGCNQIS-YSLHKSLUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 825.93, ALogP -1.61, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: VFNHDIWHQGVWLL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 15 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.41, ALogP 2.97, HBA 6, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc(Cl)c(Cl)[nH]2)c[nH]1
InChIKey: MYEOSEFRVAPSCL-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15384
Assay: Inhibition of rat Kv1.3 expressed in Xenopus laevis oocytes at -90 mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.15, ALogP 2.07, HBA 3, HBD 4, PSA 99.59, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
InChIKey: ZQFNDBISEYQVRR-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of GR in human whole blood assessed as inhibition of LPS-induced TNF-alpha release preincubated for 45 mins followed by LPS addition after 18 hrs by AlphaLISA method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 494.54, ALogP 4.64, HBA 6, HBD 1, PSA 78.15, QED 0.39
Compound (SMILES): CC1(C)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: KXCTVHIJPZQMDC-AGEXMYHWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 890.02, ALogP -0.07, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): Clc1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIKey: XUSGHUMBOMVJHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 247.73, ALogP 2.42, HBA 2, HBD 2, PSA 40.71, QED 0.81
Compound (SMILES): COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: VMMRDFLDWHFNOX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.66, ALogP 5.43, HBA 7, HBD 1, PSA 63, QED 0.38
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCCCC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: LAOZJXLKWOJSFL-PSVUFWHMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 3a assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 933.14, ALogP 8.74, HBA 10, HBD 4, PSA 181.12, QED 0.09
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccccn1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: LJLJARSDBHJRGG-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT bromodomain 1 to 2 (N21to P380 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 420.49, ALogP 3.12, HBA 6, HBD 1, PSA 88.06, QED 0.55
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIKey: LCDCVRYMEWMBEV-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 518.62, ALogP 4.73, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WCEAINQCXPGEMW-PGLBAVTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT receptor in Sprague-Dawley rat thoracic aortic ring assessed as reduction in URP-induced contraction by measuring pEC50 for human urotensin-2-induced contraction at 1 x 10'-7M pre-incubated for 30 mins before urotensin-2 stimulation (Rvb = 8.16 +/- 0.08 No_unit)
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1093.34
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1
InChIKey: VOVZXURTCKPRDQ-CQSZACIVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL1 (64 to 515 residues) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 449.85, ALogP 3.46, HBA 6, HBD 3, PSA 103.37, QED 0.5
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccs1
InChIKey: XZQNOBUSPQZRBM-DOTOQJQBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cell membranes
Measurement: Ki > 7100 nM (pChEMBL 5.14900016784668)
Descriptors: MW 427.53, ALogP 2.42, HBA 7, HBD 1, PSA 84.4, QED 0.61
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1
InChIKey: QBQBMUDNSMUHRR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40
Measurement: EC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 459.8, ALogP 6.02, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): CCc1nccn1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: IMQFUBXBYVBNLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 327.79, ALogP 1.63, HBA 5, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): Cc1[nH]c(C(=O)NC/C=C/c2c[nH]c(N)n2)c(Br)c1Br
InChIKey: XRTRMGKJUIMSKZ-NSCUHMNNSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15384
Assay: Inhibition of rat Kv1.3 expressed in Xenopus laevis oocytes at -90 mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.08, ALogP 2.6, HBA 3, HBD 4, PSA 99.59, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(=O)NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: LZUHYMGQNXWOHQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 540.64, ALogP 2.88, HBA 7, HBD 2, PSA 129.14, QED 0.32
Compound (SMILES): O=C(NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: PAEBEJVPSADOMC-HSZRJFAPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 509.01, ALogP 5.27, HBA 3, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCC(c5ccccc5)CC4)cc3)cc2[nH]1)C(C)C
InChIKey: WRQXJHSPVKHRCR-KQTWMWABSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 3a assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.481 nM (pChEMBL 9.319999694824219)
Descriptors: MW 991.25, ALogP 9.99, HBA 10, HBD 4, PSA 181.12, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cccc(Cl)c1
InChIKey: DPAAYBADQOGZSY-BJKOFHAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.95, ALogP 5.2, HBA 6, HBD 1, PSA 78.15, QED 0.35
Compound (SMILES): NC(=O)c1ccc(OCc2ccccc2F)cc1
InChIKey: ARHAVVDXPGTLBI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of N-terminal His-tagged human ARTD4 (250 to 565 residues) expressed in Escherichia coli Rosetta2 (DE3) using TCEP as substrate after 2.5 hrs in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.25, ALogP 2.5, HBA 2, HBD 1, PSA 52.32, QED 0.9
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(C(F)(F)F)c1
InChIKey: SMJPJSDEOFDSNC-UYAOXDASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.49, ALogP 3.38, HBA 6, HBD 1, PSA 84.4, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)cn1
InChIKey: MUJXZEDIWKGKQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Binding affinity to human partial length BRD1 (E556 to A688 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 510.6, ALogP 3.78, HBA 7, HBD 1, PSA 102.24, QED 0.45
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: UGPDJIJFANODJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 406.54, ALogP 2.87, HBA 8, HBD 1, PSA 75, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ONUUGLJKQIIBGJ-ILOBPARPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 916.06, ALogP 0.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccncc1
InChIKey: PVHPZPKHRNPXOT-VOTSOKGWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cccnc43)c2)C1=O
InChIKey: QRHDTFFVGFIUKH-FQEVSTJZSA-N
Target: Polycystin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P98161
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.39, ALogP 0.46, HBA 6, HBD 2, PSA 114.34, QED 0.63
Compound (SMILES): CC(=O)N1c2ccc(-c3ccco3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: OZBRAEGGHPSXJE-SUMWQHHRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 in human HD-MB03 cells assessed as reduction in c-Myc protein expression after 72 hrs by Hoechst 33342 staining based immunofluorescence assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 356.42, ALogP 4.27, HBA 4, HBD 1, PSA 71.78, QED 0.89
Compound (SMILES): Fc1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIKey: YOZGUJJGVBYZQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 231.27, ALogP 1.9, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@H]2c1ccc(F)cc1
InChIKey: NDVMOVOEROCRIO-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 445.5, ALogP 4.38, HBA 8, HBD 2, PSA 89.78, QED 0.46
Compound (SMILES): COC(=O)Cc1ccc(OCc2oc(-c3cccc(OC)c3)nc2C)cc1
InChIKey: GFUKCIXVOZBJQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at CMV-fused PPARgamma-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells assessed as inhibition of rosiglitazone-induced receptor transactivation after 16 hrs by bright-Glo luciferase reporter gene assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 367.4, ALogP 3.95, HBA 6, HBD 0, PSA 70.79, QED 0.59
Compound (SMILES): Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
InChIKey: RQYDQAPLARKISN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by patch clamp method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 498.52, ALogP 3.41, HBA 10, HBD 3, PSA 136.77, QED 0.32
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(O)c2)c1
InChIKey: MITSDCLNCQWMIN-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 427.5, ALogP 2.91, HBA 5, HBD 4, PSA 118.97, QED 0.14
Compound (SMILES): O=C(O)c1cc(NC(=O)c2cnccn2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: FSXSJQSLCYEKDE-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in human forskolin treated THP1 cells assessed as reduction in P2Y14R agonist UDPG-induced inhibition of cAMP production incubated for 15 mins by competitive enzyme-linked immunoassay
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 402.45, ALogP 3.56, HBA 5, HBD 3, PSA 104.21, QED 0.6
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)Oc5ccccc5)cc4)CC3)cc2)O1
InChIKey: FDZCPPVPOCCHSI-KAODMTDESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.56, ALogP 7.6, HBA 7, HBD 1, PSA 72.5, QED 0.21
Compound (SMILES): CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2cc3ccccc3s2)nc1
InChIKey: KZURRFQRQGCFPT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of 125I-ET1 from ETA receptor in rat A7R5 cells
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 607.78, ALogP 6.43, HBA 10, HBD 1, PSA 116.19, QED 0.14
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cc(OC)ccc2OC)c1
InChIKey: PYFYRRXMSMXLIT-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 471.55, ALogP 3.22, HBA 6, HBD 3, PSA 117.2, QED 0.13
Compound (SMILES): Cc1c(C(=O)N2CCC(C(O)(C(F)(F)F)C(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: FMKTUIIMHGTWFZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.41, ALogP 2.46, HBA 6, HBD 2, PSA 104.11, QED 0.64
Compound (SMILES): CC(NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2)c1ccncc1
InChIKey: NLZVBMZYAYTHIN-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 505.71, ALogP 5.87, HBA 7, HBD 2, PSA 70.15, QED 0.31
Compound (SMILES): CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
InChIKey: FNGNFKLDKUCGLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 574.01, ALogP 4.47, HBA 8, HBD 2, PSA 106.17, QED 0.33
Compound (SMILES): CCC(c1cc2cccnc2cc1F)n1cnc2ncc(-c3cnn(C)c3)nc21
InChIKey: NCNWNGLPCAPMQQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 387.42, ALogP 3.91, HBA 7, HBD 0, PSA 74.31, QED 0.47
Compound (SMILES): CCCCCn1c(=O)sc2cc(C(=O)C3CCCC3)ccc21
InChIKey: LXNCGNNFSDUZSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.45, ALogP 4.63, HBA 4, HBD 0, PSA 39.07, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C(=O)O)c1=O
InChIKey: KHLOLWFTVYQPED-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 396.45, ALogP 0.71, HBA 7, HBD 2, PSA 110.56, QED 0.72
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(S(=O)(=O)CC)cc21
InChIKey: NCZUPIPPHWSHAQ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.53, ALogP 4.13, HBA 5, HBD 1, PSA 72.19, QED 0.51