lovingscience/chembl-v37-raw-activities huggingface dataset:
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(I)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: SRGFSIFPQIEAHY-VPLANADCSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing G12-polycistronic BRET biosensor assessed as induction of G12 activation measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1143.14
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)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZRCSDDHAGXRMLM-XKWAVOGESA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 930.08, ALogP 0.86, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: VCKBRXFQRMSHFD-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2 as substrate pretreated for 20 mins followed by substrate addition and measured after 80 mins by luminescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 478.6, ALogP 3.35, HBA 8, HBD 2, PSA 115.49, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc([C@H]2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)C[C@H]2C(=O)OCC)cc1
InChIKey: XHCRFTMDFBOFDU-IFMALSPDSA-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 493.56, ALogP 2.54, HBA 8, HBD 1, PSA 110.7, QED 0.48
Compound (SMILES): Cc1nnc(C(=O)N[C@@H]([C@H](C)O)[C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2cc(F)cc(F)c2)o1
InChIKey: WFWFNBNFXTVQNJ-SICHLOQXSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 537.5, ALogP 4.43, HBA 8, HBD 2, PSA 115.3, QED 0.3
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCN(C[C@@H](O)CO)CC2)cc1
InChIKey: ABWOWIYOHHZBRY-QQHIZMLBSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of IBMX-induced cAMP accumulation after 15 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 463.63, ALogP 2.48, HBA 7, HBD 2, PSA 77.13, QED 0.51
Compound (SMILES): CCN1CCN(c2ccc(-c3nn(Cc4cn(Cc5ccccc5)nn4)c4nc(NC)ncc34)cn2)CC1
InChIKey: PAZDHXLZWBCXCX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.62, ALogP 2.76, HBA 11, HBD 1, PSA 105.71, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIKey: RFEGHSBZJMLRST-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 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 504.59, ALogP 4.34, HBA 8, HBD 1, PSA 75, QED 0.43
Compound (SMILES): C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)c1
InChIKey: IVFDDVKCCBDPQZ-MSOLQXFVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate by LC-MS/MS analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.56, ALogP 4.46, HBA 5, HBD 3, PSA 103.25, QED 0.36
Compound (SMILES): CNc1ccccc1C1=N[C@@H](CO)[C@H](C)S1
InChIKey: HRQHSTLPOXMFJM-KWQFWETISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 236.34, ALogP 1.97, HBA 4, HBD 2, PSA 44.62, QED 0.84
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5nccs5)nc43)CC2)cc1F
InChIKey: CQEIDBVNJDOWJV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.64, ALogP 1.47, HBA 14, HBD 1, PSA 133.86, QED 0.26
Compound (SMILES): COC(=O)C1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: WTHDBTGFIKDFRU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.48, ALogP 4.66, HBA 6, HBD 0, PSA 74.3, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: JOQRZYFMTKPWNY-SHJJBCCASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1530.91
Compound (SMILES): CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
InChIKey: FWKHYTJUMWATOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.35, ALogP 3.6, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-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 = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
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(N)=O)c1
InChIKey: OGTCEMBVRDMJEH-SFCDMCBRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 26S proteasome using Suc-LLVY-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1604.04
Compound (SMILES): Cc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: HZUVTGUCSFHZGQ-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 = 1787 nM (pChEMBL 5.75)
Descriptors: MW 228.29, ALogP 2.34, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): COCCCN1CCC(c2nnc(-c3cccc4cc(C(C)C)nn34)o2)CC1
InChIKey: NEVQCVDRQYHBJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.5, ALogP 3.72, HBA 7, HBD 0, PSA 68.69, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)c4ccc(F)cc4)ccc32)cc1
InChIKey: CEUGAUMYHMNFNU-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 388.4, ALogP 4.18, HBA 4, HBD 2, PSA 71.33, QED 0.31
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)-c1cc(CS(C)(=O)=O)ccc1N(c1ccc(F)cc1)C2
InChIKey: QGTJNNMFLDHNQH-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 437.5, ALogP 3.87, HBA 5, HBD 1, PSA 75.17, QED 0.53
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using biotinylated H3K9me3 peptide and alpha-ketoglutarate as substrate pretreated for 1 hr followed by substrate addition measured after 20 mins in presence of 0.2 mg/ml BSA by LANCE TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: MRTHXFZEQBERDI-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Inhibition of EphA4 (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 452.44, ALogP 5.54, HBA 4, HBD 2, PSA 75.5, QED 0.43
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(C)cc1
InChIKey: MQIXEEQLFJEKSG-TZIWHRDSSA-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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 435.52, ALogP 2.67, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HUGYDNYMMALPAG-SYJCBOMESA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 851.97, ALogP -1.08, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CCCCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: IIEWAJHEHBGVAH-YJBOKZPZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 335.51, ALogP 4.67, HBA 4, HBD 1, PSA 41.82, QED 0.63
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccccc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: JBCFMJUKWOMHEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 30 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 461.93, ALogP 5.14, HBA 5, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCCC[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ZERHMVNHOAJQDO-JXDRVDKESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human NTS1 receptor expressed in CHOK1 cell membranes after 60 mins by gamma counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 799.03, ALogP 0.98, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): O=Cc1csc(-c2ccccc2O)n1
InChIKey: KQXPEMHRIDDMQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.24, ALogP 2.33, HBA 4, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: FTVGDRKKJVKLHA-SAZUREKKSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 expressed in baculovirus system using CMNA substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.39, ALogP 4.8, HBA 4, HBD 3, PSA 79.82, QED 0.66
Compound (SMILES): CC(C)(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1
InChIKey: QQHKFFYXYXEBIW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 3.75, HBA 6, HBD 0, PSA 81.5, QED 0.6
Compound (SMILES): CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21
InChIKey: CEFJVGZHQAGLHS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT D816V mutant (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 510.37, ALogP 5.67, HBA 5, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1Cl
InChIKey: OFPBAPQNOPKYNZ-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 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 451.94, ALogP 4.4, HBA 5, HBD 1, PSA 95.05, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MSRUJRYKGIBVTG-GJOOVXBSSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 902.03, ALogP 0.08, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: LJKPCPFZGRKCSR-CHWSQXEVSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.49, ALogP 1.72, HBA 10, HBD 2, PSA 115.02, QED 0.53
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1N=C(c2ccccc2O)S[C@@H]1C
InChIKey: WSMFZWOSGRIXPV-DGFSRKRXSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) by calcium release assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 1.27, HBA 7, HBD 3, PSA 116.67, QED 0.64
Compound (SMILES): NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: UFIMBHYPDHTMKA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-Prazosin from human adrenergic alpha1D receptor after 90 mins by scintillation counting method
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 697.85, ALogP 9.2, HBA 6, HBD 2, PSA 97.27, QED 0.11
Compound (SMILES): CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.Cl
InChIKey: MYDFMWYCZIARRD-IUFJOMBNSA-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 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 540.06, ALogP 5.73, HBA 6, HBD 2, PSA 80.32, QED 0.36
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(C#Cc3ccccc3)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: LWPABDJNWSXGPM-CNZATWHVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing Gq-polycistronic BRET biosensor assessed as induction of Gq activation measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1117.36
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1
InChIKey: LXZQZRCDEXIVBU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: In Vitro Kinase Assay: MNK1 and MNK2 inhibitor activity was determined using recombinant kinase domains expressed in E. coli. MNK1 and MNK2 were expressed as GST fusion proteins and the GST tag was removed using PreScission protease. After concentration to 10-15 mg/ml the proteins were flash frozen in liquid nitrogen and stored at −80° C. MNK1 and MNK2 were activated using recombinant ERK2 which was activated using a constitutively active mutant of MEK1, both ERK2 and MEK1 were expressed in E. coli as N-terminally his tagged proteins. Recombinant ERK2 was activated by incubating 11.3 μM of the kinase with 1 μM MEK1 and 100 μM ATP. This reaction mixture was then used immediately for the activation of the MNKs. The activation of the MNK1 was performed by incubating 5.0 μM of MNK1 with 0.3 μM of activated ERK2 and 500 μM ATP at 30° C. for 6 hours. The activation of MNK2 was performed by incubating 50 μM of MNK2 with 3.0 μM of activated ERK2 and 500 μM ATP at 30° C. for 2 hours. The activated MNKs were stored at −20° C. until required for assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 422.49, ALogP 3.32, HBA 6, HBD 0, PSA 77.53, QED 0.51
Compound (SMILES): COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)cn1
InChIKey: WREBDSFOSWCPIS-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin) using chromogenic L-pyroGlu-L-Pro-L-Arg-p-nitroaniline as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.43, ALogP 0.53, HBA 9, HBD 4, PSA 169.02, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GBIPYJZQBQEPRC-LUKCZKMGSA-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 837.94, ALogP -1.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(C3=NNC(c4cccc(Br)c4)C3)cc2)ccn1
InChIKey: SVZJDNDOMDBENZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 10 mins using FAM-labeled peptide and ATP by mobility shift assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 451.32, ALogP 4.43, HBA 5, HBD 2, PSA 75.61, QED 0.6
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54898
Assay: Inhibition of Cav3.1 in rat assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2)cc1OC
InChIKey: YELNTYNYRTVDMR-IZZDOVSWSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKKAc peptide as substrate
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 506.54, ALogP 3.65, HBA 8, HBD 2, PSA 123.93, QED 0.16
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 Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 26S proteasome using Suc-LLVY-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1958.46
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3n2)CC1
InChIKey: LFNUJWZBIXHQJT-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): 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: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP12177 from human adrenergic beta-3 receptor expressed in HEK Flp-In cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 797.96, ALogP 10.77, HBA 7, HBD 2, PSA 109.58, QED 0.1
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: G protein signaling assays: A standard [35S]GTPγS binding assay in membranes prepared from CHO cells expressing the human MOR was performed in a concentration response manner. All compounds were run in parallel with DAMGO and morphine.
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.18, ALogP 5.24, HBA 3, HBD 1, PSA 41.03, QED 0.59
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 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 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 455.49, ALogP 4.01, HBA 5, HBD 1, PSA 75.17, QED 0.51
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human adenosine A3 receptor expressed in CHO cell membranes after 45 mins by liquid scintillation counting method
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 729.68
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: VCKBRXFQRMSHFD-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using PIP2 as substrate pretreated for 20 mins followed by substrate addition and measured after 80 mins by luminescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 478.6, ALogP 3.35, HBA 8, HBD 2, PSA 115.49, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc([C@H]2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)C[C@H]2C(=O)OCC)cc1
InChIKey: XHCRFTMDFBOFDU-IFMALSPDSA-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 493.56, ALogP 2.54, HBA 8, HBD 1, PSA 110.7, QED 0.48
Compound (SMILES): CCN1CCN(c2ccc(-c3nn(Cc4cn(Cc5ccccc5)nn4)c4nc(NC)ncc34)cn2)CC1
InChIKey: PAZDHXLZWBCXCX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of wild-type human partial length SRC (L240 to L536 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.62, ALogP 2.76, HBA 11, HBD 1, PSA 105.71, QED 0.34
Compound (SMILES): C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)c1
InChIKey: IVFDDVKCCBDPQZ-MSOLQXFVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132G mutant (unknown origin) using alphaKG as substrate by LC-MS/MS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.56, ALogP 4.46, HBA 5, HBD 3, PSA 103.25, QED 0.36
Compound (SMILES): CNc1ccccc1C1=N[C@@H](CO)[C@H](C)S1
InChIKey: HRQHSTLPOXMFJM-KWQFWETISA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]-GR65630 from human 5-HT3 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 236.34, ALogP 1.97, HBA 4, HBD 2, PSA 44.62, QED 0.84
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5nccs5)nc43)CC2)cc1F
InChIKey: CQEIDBVNJDOWJV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.64, ALogP 1.47, HBA 14, HBD 1, PSA 133.86, QED 0.26
Compound (SMILES): COC(=O)C1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: WTHDBTGFIKDFRU-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of human PDE6C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.48, ALogP 4.66, HBA 6, HBD 0, PSA 74.3, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: JOQRZYFMTKPWNY-SHJJBCCASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha4beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1530.91
Compound (SMILES): CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
InChIKey: FWKHYTJUMWATOO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human Cav1.2 expressed in CHO cells by ionworks patch clamp assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 407.35, ALogP 3.6, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-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 = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): Cc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: HZUVTGUCSFHZGQ-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 228.29, ALogP 2.34, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)-c1cc(CS(C)(=O)=O)ccc1N(c1ccc(F)cc1)C2
InChIKey: QGTJNNMFLDHNQH-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 437.5, ALogP 3.87, HBA 5, HBD 1, PSA 75.17, QED 0.53
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using biotinylated H3K9me3 peptide and alpha-ketoglutarate as substrate pretreated for 1 hr followed by substrate addition measured after 20 mins in presence of 0.02 mg/ml BSA by LANCE TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: MRTHXFZEQBERDI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 452.44, ALogP 5.54, HBA 4, HBD 2, PSA 75.5, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HUGYDNYMMALPAG-SYJCBOMESA-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 851.97, ALogP -1.08, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CCCCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: IIEWAJHEHBGVAH-YJBOKZPZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]-GR65630 from human 5-HT3 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.51, ALogP 4.67, HBA 4, HBD 1, PSA 41.82, QED 0.63
Compound (SMILES): O=Cc1csc(-c2ccccc2O)n1
InChIKey: KQXPEMHRIDDMQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.24, ALogP 2.33, HBA 4, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: FTVGDRKKJVKLHA-SAZUREKKSA-N
Target: Serum paraoxonase/arylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27169
Assay: Inhibition of PON1 (unknown origin) expressed in baculovirus system using CMNA substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.39, ALogP 4.8, HBA 4, HBD 3, PSA 79.82, QED 0.66
Compound (SMILES): CC(C)(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1
InChIKey: QQHKFFYXYXEBIW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 3.75, HBA 6, HBD 0, PSA 81.5, QED 0.6
Compound (SMILES): CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21
InChIKey: CEFJVGZHQAGLHS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha D842V mutant (unknown origin)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 510.37, ALogP 5.67, HBA 5, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1Cl
InChIKey: OFPBAPQNOPKYNZ-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 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 451.94, ALogP 4.4, HBA 5, HBD 1, PSA 95.05, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MSRUJRYKGIBVTG-GJOOVXBSSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 902.03, ALogP 0.08, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1N=C(c2ccccc2O)S[C@@H]1C
InChIKey: WSMFZWOSGRIXPV-DGFSRKRXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor (unknown origin) by calcium release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 1.27, HBA 7, HBD 3, PSA 116.67, QED 0.64
Compound (SMILES): NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: UFIMBHYPDHTMKA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]Rauwolscine from human adrenergic alpha2A receptor expressed in MDCK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 697.85, ALogP 9.2, HBA 6, HBD 2, PSA 97.27, QED 0.11
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(C#Cc3ccccc3)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: LWPABDJNWSXGPM-CNZATWHVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing G12-polycistronic BRET biosensor assessed as induction of G12 activation measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1117.36
Compound (SMILES): COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)cn1
InChIKey: WREBDSFOSWCPIS-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using chromogenic L-pyroGlu-L-Pro-L-Arg-p-nitroaniline as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.43, ALogP 0.53, HBA 9, HBD 4, PSA 169.02, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GBIPYJZQBQEPRC-LUKCZKMGSA-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 837.94, ALogP -1.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQ60
Assay: Inhibition of Cav3.2 in rat assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
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 Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 26S proteasome using Z-LLE-MCA as substrate measured for 1 hr in presence of ATPgammaS by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1958.46
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-alpha-methylhistamine from human histamine H3 receptor expressed in HEK Flp-In cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 797.96, ALogP 10.77, HBA 7, HBD 2, PSA 109.58, QED 0.1
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: G protein signaling assays: A standard [35S]GTPγS binding assay in membranes prepared from CHO cells expressing the human MOR was performed in a concentration response manner. All compounds were run in parallel with DAMGO and morphine.
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 455.18, ALogP 5.24, HBA 3, HBD 1, PSA 41.03, QED 0.59
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: UNODBAFOZVBZBF-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 455.49, ALogP 4.01, HBA 5, HBD 1, PSA 75.17, QED 0.51
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: VCKBRXFQRMSHFD-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate pretreated for 20 mins followed by substrate addition and measured after 80 mins by luminescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.6, ALogP 3.35, HBA 8, HBD 2, PSA 115.49, QED 0.43
Compound (SMILES): CCN1CCN(c2ccc(-c3nn(Cc4cn(Cc5ccccc5)nn4)c4nc(NC)ncc34)cn2)CC1
InChIKey: PAZDHXLZWBCXCX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild-type human partial length MET (D1010 to S1367 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 509.62, ALogP 2.76, HBA 11, HBD 1, PSA 105.71, QED 0.34
Compound (SMILES): C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)c1
InChIKey: IVFDDVKCCBDPQZ-MSOLQXFVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) using alphaKG as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 501.56, ALogP 4.46, HBA 5, HBD 3, PSA 103.25, QED 0.36
Compound (SMILES): CNc1ccccc1C1=N[C@@H](CO)[C@H](C)S1
InChIKey: HRQHSTLPOXMFJM-KWQFWETISA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-LSD from human 5-HT5A receptor expressed in Flp-In CHO cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 236.34, ALogP 1.97, HBA 4, HBD 2, PSA 44.62, QED 0.84
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5nccs5)nc43)CC2)cc1F
InChIKey: CQEIDBVNJDOWJV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.64, ALogP 1.47, HBA 14, HBD 1, PSA 133.86, QED 0.26
Compound (SMILES): COC(=O)C1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: WTHDBTGFIKDFRU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.48, ALogP 4.66, HBA 6, HBD 0, PSA 74.3, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: JOQRZYFMTKPWNY-SHJJBCCASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1530.91
Compound (SMILES): CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
InChIKey: FWKHYTJUMWATOO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 expressed in CHO cells by ionworks patch clamp assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 407.35, ALogP 3.6, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): Cc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: HZUVTGUCSFHZGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 228.29, ALogP 2.34, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of KDM2B (unknown origin) using biotinylated H3K36me2 peptide and alpha-ketoglutarate as substrate pretreated for 1 hr followed by substrate addition measured after 20 mins by LANCE TR-FRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: MRTHXFZEQBERDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 452.44, ALogP 5.54, HBA 4, HBD 2, PSA 75.5, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HUGYDNYMMALPAG-SYJCBOMESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 851.97, ALogP -1.08, HBA 9, HBD 12, PSA 324.06, QED 0.05