lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(O)(c4ccccc4)C3)c(N)c2c1C
InChIKey: JPODRQWISNXRKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 354.44, ALogP 2.23, HBA 6, HBD 2, PSA 92.34, QED 0.74
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccccn1
InChIKey: SJOYCYUHVOUVQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.39, ALogP 1.77, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(c1ccc(Br)cc1)n1nnc2ccccc21
InChIKey: HJPNHGVNYCBIIB-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 302.13, ALogP 2.88, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): COc1ccc2cc([C@]3(OC)C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C4CC4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)ccc2c1
InChIKey: IORZOWRFTNIBPS-ZQYMQFNFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 740.92, ALogP 4.12, HBA 9, HBD 3, PSA 169.44, QED 0.31
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)NCc1ccc(F)c(Cl)c1
InChIKey: NFHDKUVLSXRHAR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 355.8, ALogP 3.95, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2cc(Cl)c(O)c(Cl)c2)c1
InChIKey: HSUAKBVODMNSFP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human VHR using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 426.26, ALogP 6.39, HBA 4, HBD 2, PSA 83.56, QED 0.4
Compound (SMILES): CC(=O)N1CC(CC(=O)NO)(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: SUNNSJVGUVPKQF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 498.56, ALogP 1.9, HBA 7, HBD 3, PSA 137.93, QED 0.32
Compound (SMILES): CNS(=O)(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)C1
InChIKey: SATZBRMJAAOEHQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 524.55, ALogP 1.12, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1F)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: LWESHBHAWYXJIH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 125.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.51, ALogP 5.03, HBA 3, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2)cc1OC
InChIKey: YELNTYNYRTVDMR-IZZDOVSWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 506.54, ALogP 3.65, HBA 8, HBD 2, PSA 123.93, QED 0.16
Compound (SMILES): COc1cc(N2CCN(CCOCCOCCNC(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: WXNUIPVZMJMPNM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Induction of ALK degradation in human NCI-H3122 cells after 16 hrs by immunoblot method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 961.5, ALogP 3.59, HBA 17, HBD 5, PSA 242.83, QED 0.06
Compound (SMILES): O=c1cc(N2CCNCC2)n(Cc2ccc([N+](=O)[O-])cc2)c2ccnn12
InChIKey: UQWFGGWEWKXQIG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using A-P-7-amido-4-trifluoromethylcoumarin as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 354.37, ALogP 0.86, HBA 8, HBD 1, PSA 97.71, QED 0.55
Compound (SMILES): COc1cc2c(NC3CCN(C)C(=O)C3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: FDUSNRNFGPEONK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 492.62, ALogP 4.71, HBA 7, HBD 1, PSA 80.07, QED 0.43
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: YIRODGTVJUCSQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 2544 nM (pChEMBL 5.590000152587891)
Descriptors: MW 394.92, ALogP 3.16, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): C[C@@H]1C[C@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@H]1[C@@]1(C)[C@H](O)C[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O
InChIKey: BMKNOSRJCLLJRG-YGXGEGEMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using PHOME as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 634.81, ALogP 2.01, HBA 10, HBD 6, PSA 158.3, QED 0.25
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)=O)c1
InChIKey: RYABNVMEDVLJEH-BOVVMFHJSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1958.46
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2csc3ccc(F)cc23)CC1
InChIKey: GZKOLGKHWMYYBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 400.52, ALogP 4.29, HBA 5, HBD 1, PSA 35.94, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LTVAGLBMDPWQGE-KEIDJTHHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human NTS1 receptor (end Leu 194 residues) expressed in CHO cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 756.95, ALogP 1.55, HBA 8, HBD 8, PSA 245.14, QED 0.08
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: RQJMUJXEXKLMHB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.54, ALogP 4.9, HBA 4, HBD 1, PSA 74.77, QED 0.46
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: YFVYBUDUJCAOHJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 623.2, ALogP 7.54, HBA 6, HBD 2, PSA 85.25, QED 0.14
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(F)c(-c4ccc(OCCOC)cc4C)c3c2)cc1
InChIKey: OUXKOIXLBFEVLV-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 556.66, ALogP 6.48, HBA 7, HBD 1, PSA 82.15, QED 0.15
Compound (SMILES): CC(CN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12)C(=O)O.Cl
InChIKey: HSIUJVNJAIBHSM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.36, ALogP 5.02, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C(/Nc1cccnc1)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: RAXPOXQLTVQYKU-WJTDDFOZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 464.53, ALogP 4.13, HBA 7, HBD 1, PSA 84.52, QED 0.45
Compound (SMILES): O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1
InChIKey: CYOVYGWNDHLPBF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 in human A2058 cells using LPC as substrate preincubated for 15 mins followed by substrate addition measured after 3 hrs by LC-MS/MS analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 501.3, ALogP 4.66, HBA 4, HBD 3, PSA 116.17, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2COc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QAJZXWPTHMEYCS-CRPXVDIASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at vasopressin 1a receptor (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 885.08, ALogP 0.4, HBA 12, HBD 8, PSA 281.45, QED 0.13
Compound (SMILES): O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)Cc2ccc(OCc3ccc(Br)cc3)cc21
InChIKey: LZUBTFVEEDSMJZ-LGUFXXKBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected insect cell membranes using kynuramine as substrate after 15 to 20 mins by discontinuous fluorimetric method
Measurement: IC50 = 1455 nM (pChEMBL 5.840000152587891)
Descriptors: MW 546.51, ALogP 7.11, HBA 4, HBD 0, PSA 38.77, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=[Se])Nc2ccc(F)cc2)c1
InChIKey: HUUXUXXAJDJHRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 388.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 372.28
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)nc3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: ZRZNBSWACGLKKL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.34, ALogP 6.99, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): Nc1cc(O[C@@H]2CCN(C(=O)c3ccc(S(=O)(=O)F)cc3)C2)ccn1
InChIKey: GUTDTBSNSLVORP-CYBMUJFWSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 365.39, ALogP 1.62, HBA 6, HBD 1, PSA 102.59, QED 0.83
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(CC4CC(C(=O)NO)C4)ccc3OCC)nc12
InChIKey: GTSZATFSVLYIRU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) using FAM-cGMP as substrate by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 439.52, ALogP 2.75, HBA 7, HBD 3, PSA 122.13, QED 0.37
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(=O)O)cc5)cnc4cn3)cc2)CC1
InChIKey: PZNMULIOTSQSJK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 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 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 441.49, ALogP 3.15, HBA 6, HBD 1, PSA 91.04, QED 0.52
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: MLGDEBKBOJCREB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 408.48, ALogP 3.31, HBA 4, HBD 2, PSA 106.33, QED 0.61
Compound (SMILES): C[C@H]1CN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CCN1S(C)(=O)=O
InChIKey: UMLAYJWEEJPHPP-INIZCTEOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.57, ALogP 2.61, HBA 6, HBD 0, PSA 97.61, QED 0.68
Compound (SMILES): CC1=C(O)/C(=C/C(C)CCC/C(C)=C/CCC2=CC(=O)[C@@H](c3ccoc3)[C@@H]2O)OC1=O
InChIKey: MEWUANPUSYZACZ-XLRFUASRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant His6-tagged human USP7 expressed in insect expression system using ubiquitin-Rh110 as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.51, ALogP 5.04, HBA 6, HBD 2, PSA 96.97, QED 0.42
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccc(I)cc3)cc12)C(=O)O
InChIKey: MNJDNDDQYDSDCH-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate after 30 mins by fluorescence spectrometry
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 608.41, ALogP 5.19, HBA 6, HBD 3, PSA 134.94, QED 0.25
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(NCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: KICFVUSPTNQZHL-INIZCTEOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 463.59, ALogP 2.99, HBA 8, HBD 3, PSA 118.29, QED 0.44
Compound (SMILES): Nc1ncnc2c1cnn2C1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)CC1
InChIKey: AKZZVXRTBVBUTI-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 404.43, ALogP 1.54, HBA 8, HBD 1, PSA 124.07, QED 0.66
Compound (SMILES): CC(C)c1cn2cccc(C(=O)NCC3CCN(CC4(O)CCCCC4)CC3)c2n1
InChIKey: BJXMSENPVFIAQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 412.58, ALogP 3.59, HBA 5, HBD 2, PSA 69.87, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc3nc[nH]c3c2)cc1
InChIKey: QPWSPJYRGRHJBY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human full length C-terminal flag/His-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 365.44, ALogP 3.98, HBA 3, HBD 4, PSA 98.91, QED 0.53
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2c[nH]c3ccccc23)cc1
InChIKey: UATCPHIHKWCRBW-UHFFFAOYSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.5, ALogP 3.01, HBA 4, HBD 4, PSA 95.25, QED 0.38
Compound (SMILES): C/C(=N\NC(=O)CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)c1cc(F)ccc1O
InChIKey: XKZIRFHTDGQDSJ-BJPPMWOHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 273.72 nM (pChEMBL 6.559999942779541)
Descriptors: MW 377.37, ALogP 2.8, HBA 4, HBD 3, PSA 73.72, QED 0.54
Compound (SMILES): CC1=NN(c2ccc(C(=O)NCCOCCOCC(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5cn(C)c(C(=O)Nc6cn(C)c(C(=O)NCCCC(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)Nc%10cc(C(=O)NCCCN(C)C)n(C)c%10)n(C)c9)n(C)c8)n(C)c7)n6)n5)n(C)c4)n3)cc2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: ODRLSIWCIVYFCR-HIJXTXFJSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using H3 peptide and acetyl-coA as substrate by fluorometric assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1810.92
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3n2)CC1
InChIKey: LFNUJWZBIXHQJT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human P110alpha (1 to 1068 residues)/N-terminal GST-fused p85alpha (1 to 724 residues) expressed in baculovirus expression system by ADP Hunter assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 474.55, ALogP -0.92, HBA 12, HBD 1, PSA 147.97, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: JQWQITMAQMBUDN-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 797.96, ALogP 10.77, HBA 7, HBD 2, PSA 109.58, QED 0.1
Compound (SMILES): Cc1cc(F)ccc1N1CCN(C(=O)N[C@@H](C(=O)Nc2cc(CN(C)C)ccc2OC(F)(F)F)[C@@H](C)c2c[nH]c3ccccc23)CC1=O
InChIKey: HUSUOHXIMXAZBI-JCOAXYOVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR1 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 668.69, ALogP 5.74, HBA 5, HBD 3, PSA 110.01, QED 0.2
Compound (SMILES): Cc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: BQNNXWMZPNQJRO-VOTSOKGWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 52.01 nM (pChEMBL 7.28000020980835)
Descriptors: MW 568.65, ALogP 6.14, HBA 7, HBD 3, PSA 113.29, QED 0.18
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)n4ccccc34)c2)C1=O
InChIKey: LVZZXYFHYKVXDF-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs by ADP-MR121 633 tracer based fluorescence polarization assay
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 374.4, ALogP 1.04, HBA 5, HBD 2, PSA 100.93, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)N(C)N(C)C#N
InChIKey: BTSJGBRRCQOXFA-ZDUSSCGKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 362.48, ALogP 1.65, HBA 6, HBD 1, PSA 94.26, QED 0.47
Compound (SMILES): O=C1C(=O)c2c(ccc3ccccc23)C=C1F
InChIKey: QAWRHAVYIBYMKP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 226.21, ALogP 2.92, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): O=C(Cn1ccc(-c2ccccn2)n1)Nc1cnn(Cc2ccccc2)c1
InChIKey: XHCORNJOVDCITQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 358.41, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.57
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C(C)(C)C)c(Cl)c2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1
InChIKey: WRHOROHKVPGYIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 481.98, ALogP 4.79, HBA 4, HBD 2, PSA 91.5, QED 0.53
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: ADKOPWFCGKLXMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 472.38, ALogP 3.78, HBA 4, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCCCc2cc3c(C(=O)NC4CC4)c(-c4ccc(F)cc4)oc3cc21
InChIKey: YEXIPCHJALDFBO-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 442.51, ALogP 4.23, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cnn(C)c3)nc2N(C)C1=O
InChIKey: KNRXPUFRSHTQJW-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.52, ALogP 5.11, HBA 7, HBD 2, PSA 108.28, QED 0.37
Compound (SMILES): COc1ccc2c(c1)sc1nc(O)c(Cc3ccccc3)c(=O)n12
InChIKey: CASSUSGWWVGPQJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 F285S mutant (1 to 525 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using DIFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 3.21, HBA 6, HBD 1, PSA 63.83, QED 0.62
Compound (SMILES): O=C1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)CC1
InChIKey: ITEPIFFLOYYCGG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 492.47, ALogP 3.89, HBA 8, HBD 2, PSA 104.62, QED 0.38
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)NCCNC)C2)c1
InChIKey: JYDZXHPYSHSZFS-WIZGVZBGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 528.67, ALogP 4.02, HBA 5, HBD 4, PSA 102.93, QED 0.33
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(CN2CCOCC2)c1
InChIKey: MYWULUKAXYAFSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 380.37, ALogP 3.67, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): Cl.Cl.FCCOc1cccc(CCN2CCN(CCc3ccccc3)CC2)c1
InChIKey: NNDTWEPRJFHDJP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin uptake at SERT in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 356.49, ALogP 3.44, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: MKPRNBUMJPGQCS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 455.18, ALogP 5.24, HBA 3, HBD 1, PSA 41.03, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(C(F)(F)F)c2)cc1
InChIKey: WXBRCDRBPHNBQB-WPWMEQJKSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant full length EPAC2 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 407.82, ALogP 5.83, HBA 4, HBD 1, PSA 65.25, QED 0.39
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)cc1
InChIKey: LSVZGAYQFHPHMZ-GMYWNYLOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]Diprenorphine from rat kappa opioid receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1633.03
Compound (SMILES): COc1cccc(CNc2ccnc3[nH]c4ccc([N+](=O)[O-])cc4c23)c1
InChIKey: KDZRBSFVKQWODV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 348.36, ALogP 4.25, HBA 5, HBD 2, PSA 93.08, QED 0.42
Compound (SMILES): Cl.O=S1(=O)CCC(NCCOc2cc(F)ccc2F)c2ccccc21
InChIKey: WAFRPZMDBSXFNT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 353.39, ALogP 2.85, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C(c1ccccc1)N1CCN(C2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)CC1
InChIKey: MDEXLPHLSQYFNR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.53, ALogP 4.04, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): COc1ccc(F)c(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1
InChIKey: XWXGKRQCUJICNZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 490.52, ALogP 4.13, HBA 9, HBD 2, PSA 118.99, QED 0.4
Compound (SMILES): O=C([C@@H]1C[C@H](O)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: YKOBCNCGERXVSC-AVRDEDQJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.38, ALogP 3.94, HBA 4, HBD 1, PSA 47.02, QED 0.77
Compound (SMILES): O=c1c2cn(CC3COC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: QSKYIEZFZIPLGJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 422.49, ALogP 3.66, HBA 7, HBD 0, PSA 61.94, QED 0.35
Compound (SMILES): CC(C)(O)COc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1
InChIKey: AUTGNDRENPBZKA-WOJBJXKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 528.5, ALogP 3.39, HBA 6, HBD 2, PSA 111.32, QED 0.48
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: UNODBAFOZVBZBF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 455.49, ALogP 4.01, HBA 5, HBD 1, PSA 75.17, QED 0.51
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4cnc(C(F)(F)F)cn4)C3)ccc2n1
InChIKey: TYRBYKDNCWHQQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 401.39, ALogP 3.28, HBA 5, HBD 1, PSA 71.01, QED 0.73
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCCCCCCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: QMGSMXCZSJOBTO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation counting method
Measurement: Ki = 7.82 nM (pChEMBL 8.109999656677246)
Descriptors: MW 729.68
Compound (SMILES): COc1cccc(CNc2ccnc3oc4ccc([N+](=O)[O-])cc4c23)c1
InChIKey: POGJXWKWBPLXOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 349.35, ALogP 4.51, HBA 6, HBD 1, PSA 90.43, QED 0.42
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(C(C)(C)C)c4)ccc3C)ccc2n1
InChIKey: CSVXUAKTJJDCMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant C-terminal his6-tagged B-Raf (437 to 765 residues) V600E mutant (unknown origin) catalytic domain expressed in baculovirus infected Sf21 insect cells using biotinylated Mek substrate preincubated for 60 mins measured after 3 hrs by amplified luminescence proximity homogeneous assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 440.55, ALogP 5.82, HBA 4, HBD 2, PSA 75.5, QED 0.42
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5cccnc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: SZNWYYWYFUWCEG-TYKXZDPSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 512.6, ALogP 2.99, HBA 6, HBD 2, PSA 90.73, QED 0.64
Compound (SMILES): Fc1ccc(Cn2c(N3CCNCC3)nc3ccc(Cl)cc32)cc1Cl
InChIKey: JKACBCFXETVIIK-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.27, ALogP 3.94, HBA 4, HBD 1, PSA 33.09, QED 0.75
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccccc4)cc3)ccc12.[Br-]
InChIKey: AYYLQVYVVGKBGJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 358.42, ALogP 4.02, HBA 3, HBD 0, PSA 43.32, QED 0.4
Compound (SMILES): CC(C)CN(C)c1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIKey: HAJKHKHBTDJWQP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 298.35, ALogP 2.53, HBA 5, HBD 1, PSA 82.15, QED 0.92
Compound (SMILES): C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2CC1NC(=O)CC
InChIKey: DGZSTNRVZXNCEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.49, ALogP 4.39, HBA 6, HBD 2, PSA 95.06, QED 0.49
Compound (SMILES): COCCn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2cc(OC)ccc21
InChIKey: NODANMRKDFHOPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length His-tagged CDK1/cyclin B expressed in baculovirus expression system after 60 mins in presence of omnia peptide substrate by fluorescence based assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 404.5, ALogP 4.96, HBA 6, HBD 1, PSA 64.96, QED 0.43
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIKey: XRDRLAJRTLFMLC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 396.46, ALogP 4.1, HBA 4, HBD 1, PSA 80.67, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CC(C)CC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: MRAIKFCRUOWHBD-VXQRJTRRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 518.63
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@@H](CS(C)(=O)=O)CN3S(C)(=O)=O
InChIKey: PCQOPPOYJPHFQB-XJKSGUPXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 524.59, ALogP 2.87, HBA 7, HBD 1, PSA 122.99, QED 0.54
Compound (SMILES): Cc1cc(F)cc2c(N3CCC4(CC3)OCCO4)c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc12
InChIKey: ANFVLVWBMBHAKW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 482.56, ALogP 2.72, HBA 6, HBD 0, PSA 75.21, QED 0.67
Compound (SMILES): CCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: SNWXAMHUHUNEOY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.58, ALogP 4.29, HBA 7, HBD 1, PSA 90.29, QED 0.56
Compound (SMILES): CCn1c([C@H](CCCNC(=N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2c(OC)cccc21
InChIKey: DTZWXEWKAKLMMK-KRWDZBQOSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Binding affinity to human PAD2 expressed in HEK293T cells assessed as protein occupancy preincubated for 15 mins followed by ionomycin addition measured after 1 hr in presence of CaCl2 by RIBFA probe based SDS-PAGE analysis
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 480.54, ALogP 3.1, HBA 6, HBD 4, PSA 121.13, QED 0.2
Compound (SMILES): COc1cccc(-c2nc(C)c(COc3cccc(C(=O)O)c3)o2)c1
InChIKey: KBDJKXRBZJTLTC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 = 33140 nM (pChEMBL 4.480000019073486)
Descriptors: MW 339.35, ALogP 3.94, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): COc1ccc(C2(C(=O)N3CCN(c4ncnc5[nH]ccc45)CC3)CCNCC2)cc1
InChIKey: NVKCDDVXYUDWDM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 420.52, ALogP 1.94, HBA 6, HBD 2, PSA 86.38, QED 0.67
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)N(C(=O)OC(C)(C)C)CCC3)c1
InChIKey: WFTKKRAAHKSEAH-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 622.74, ALogP 6.14, HBA 9, HBD 1, PSA 119.53, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccc(O)cc1)CC2
InChIKey: NXILNCRJPYFDCH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 367.45, ALogP 3.92, HBA 4, HBD 1, PSA 59, QED 0.89
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2cnc(C)c(N4CCOCC4)n2)C(=O)C3(C)C)cn1
InChIKey: MFWHTIQPBDMXBN-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 430.51, ALogP 3.34, HBA 7, HBD 0, PSA 84.34, QED 0.63
Compound (SMILES): CCCCCCCCOc1ccc(-n2cc(C(=O)O)c(C(F)(F)F)n2)cc1C#N
InChIKey: UCOPFADMQZZJFF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 409.41, ALogP 5.2, HBA 5, HBD 1, PSA 88.14, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)CC(C)N2C(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C
InChIKey: GROCMHPFSSSWDZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 389.5, ALogP 3.92, HBA 3, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(Br)cc3)c3ncn(Cc4ccccc4)c3n2)CC1
InChIKey: WXAFNASZMCKLSI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 478.4, ALogP 4.13, HBA 7, HBD 1, PSA 62.11, QED 0.47
Compound (SMILES): COc1ccc2[nH]c(CNCc3ccc(CN(CCNCc4ccccn4)CCNCc4ccccn4)cc3)nc2c1
InChIKey: IZPOKVGJYMEIIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 564.74, ALogP 4.03, HBA 8, HBD 4, PSA 103.02, QED 0.13
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(C(=O)c2ccccc2)C2CCCC21
InChIKey: OSRNONJISPOSIJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 432.52, ALogP 4.41, HBA 3, HBD 1, PSA 77.92, QED 0.73
Compound (SMILES): COC[C@H](C)Nc1nc(N[C@H]2CC[C@@H](NC(=O)NC3CC3)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: PDTXPBSHIMAMRU-BULFRSBZSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.63, ALogP 5.07, HBA 6, HBD 4, PSA 100.2, QED 0.32
Compound (SMILES): CC(C)c1ccccc1OCCCN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1
InChIKey: NIFGVAHDDCZATF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.58, ALogP 4.16, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccccc2)cc2c1OCC2)C(=O)O
InChIKey: SWMJVFDBRPGLJB-IBGZPJMESA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 14430 nM (pChEMBL 4.840000152587891)
Descriptors: MW 557.65, ALogP 2.6, HBA 7, HBD 6, PSA 183.7, QED 0.12