lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN)C(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: GNEYTSFAUJQWES-PWPYQVNISA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [Glp65, Nle75, Tyr77][125I]-apelin13 from human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting based radioligand binding assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1747.12
Compound (SMILES): CN1CCC(n2cc(C(=O)Nc3ncc4ccc(-c5cncc6[nH]ccc56)cc4n3)cn2)CC1
InChIKey: PMGYQPKBNJKMSR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.52, ALogP 3.89, HBA 7, HBD 2, PSA 104.62, QED 0.43
Compound (SMILES): CC(C)(C)c1n[nH]c2c1C(c1ccc(Cl)cc1)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: QLTNWKNATNMHJF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.91, ALogP 5.77, HBA 4, HBD 1, PSA 75.02, QED 0.45
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2cccc3ccccc23)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: XELDGSNBUKXXSK-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 727.86, ALogP 5.66, HBA 8, HBD 2, PSA 150.39, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3[N+](=O)[O-])nn2)cc1
InChIKey: AZQRGPKBNOKIKJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90-alpha (unknown origin) expressed in Escherichia coli BL21 assessed as reduction in ATPase activity in presence of PEP, NADH and ATP by pyruvate kinase/lactic dehydrogenase based coupled enzyme assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.39, ALogP 3.9, HBA 6, HBD 1, PSA 94.08, QED 0.57
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(N)=O)C1=O)C(N)=O
InChIKey: UTGYBEFFZRTSDU-LKFCIMGDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2102.41
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4ccccc4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: KWZYVXCTSOTEMY-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 193.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 387.49, ALogP 4.47, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1cccc2ccccc12
InChIKey: UKNSMDIQYDSXCP-FRKPEAEDSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 286.37, ALogP 5.21, HBA 1, HBD 0, PSA 17.07, QED 0.46
Compound (SMILES): Cc1ccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: LMUCVWASWOAHCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 423.89, ALogP 3.8, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): CC(C)N(Cc1cccc(-c2ccco2)c1)C(=O)c1ccc2ccccc2n1
InChIKey: FYODTAJIMALLQB-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta 5
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 370.45, ALogP 5.55, HBA 3, HBD 0, PSA 46.34, QED 0.46
Compound (SMILES): CCOc1ccc(/C=C2\Cc3ccc(O)cc3C2=O)cc1
InChIKey: UHGOCBVSVXYDTQ-NTEUORMPSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrate addition measured after 20 mins by fluorescence analysis
Measurement: IC50 = 10730 nM (pChEMBL 4.96999979019165)
Descriptors: MW 280.32, ALogP 3.61, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIKey: JWVVHHFDHYXFLY-JTQLQIEISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of fluorescent pTyr from recombinant His6-tagged human STAT3 (codons 127-711) expressed in Escherichia coli BL21 Rosetta after 45 mins by competitive fluorescence polarization assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 303.21, ALogP 0.29, HBA 4, HBD 4, PSA 133.16, QED 0.55
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4ccc(C(C)(C)C)cc4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: SWCXTWWSJOHNBL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 18.45 nM (pChEMBL 7.730000019073486)
Descriptors: MW 588.68, ALogP 7.69, HBA 7, HBD 1, PSA 95.98, QED 0.21
Compound (SMILES): Cc1c(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2)ncnc1OC1CCN(C(=O)OCC(C)C)CC1
InChIKey: BSVPIYVYWBQUME-NDENLUEZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 stably transfected in CHO-K1 cells assessed as increase in cAMP stimulation after 1 hr by enzyme immunoassay
Measurement: EC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 512.59, ALogP 4.54, HBA 9, HBD 1, PSA 119.95, QED 0.53
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CNCCO)c(=O)[nH]c12.Cl
InChIKey: LNTZBVHCXQTUAR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 129.25 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.42, ALogP 1.74, HBA 6, HBD 6, PSA 143.55, QED 0.3
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(F)cc1
InChIKey: BWFFWGIXJPNGAB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 293.26, ALogP 2.18, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): CN1CCN(CCOc2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIKey: QRTWQRXITGMUEX-JYOLQUMFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 2205 nM (pChEMBL 5.659999847412109)
Descriptors: MW 472.63, ALogP 4.75, HBA 5, HBD 2, PSA 56.17, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CCc1ccc(N)cc1)C(N)=O
InChIKey: KTZQLWFNELFULE-ACRUOGEOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 545.69, ALogP -0.96, HBA 7, HBD 8, PSA 235.54, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: KVAGWFDXUQWQGE-WECFICRXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation by FRET assay
Measurement: EC50 = 0.473 nM (pChEMBL 9.319999694824219)
Descriptors: MW 5280.93
Compound (SMILES): CCOC(=O)C(Cc1ccncn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: ZGTFONAVPJHVEM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 394.48, ALogP 2.75, HBA 5, HBD 2, PSA 93.21, QED 0.74
Compound (SMILES): Cc1c(COc2ccc3nc(CN)c(NCc4ccccc4)n3c2)cccc1-c1ccccc1.Cl
InChIKey: JOESUYZZWSQTFI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at PD1/PD-L1 (unknown origin) assessed as disruption of PD-1/PD-L1 complex by measuring PD-L1 dimerization measured after 2 hrs by HTRF assay
Measurement: IC50 = 10152 nM (pChEMBL 4.989999771118164)
Descriptors: MW 448.57, ALogP 5.96, HBA 5, HBD 2, PSA 64.58, QED 0.31
Compound (SMILES): COc1ccc(-c2cccnc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIKey: OALGEFDHGMQSHY-TWLDFKIOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 679.58, ALogP 9.76, HBA 3, HBD 1, PSA 54.46, QED 0.21
Compound (SMILES): CC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5ccncc5[nH]4)c3n2)c1
InChIKey: YQSJYWRIUIAJBL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.48, ALogP 4.33, HBA 6, HBD 3, PSA 125.13, QED 0.39
Compound (SMILES): O=C1CCSC[C@@H](C(=O)Nc2cc(F)cc(Br)c2)N1
InChIKey: UCCZGHDSEMFTLK-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells co- expressing GIRK channel by thallium mobilization assay
Measurement: EC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.21, ALogP 2.15, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCN)cc2Cl)cccc1-c1ccccc1.Cl.Cl
InChIKey: OUADRWVTCFSKMB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 623.2, ALogP 6.77, HBA 6, HBD 2, PSA 100.61, QED 0.18
Compound (SMILES): O=C(Nc1cccnc1)N1C[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)[C@@H]2C1
InChIKey: FDLRQQAXFPAQAO-FDDCHVKYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 434.93, ALogP 4.88, HBA 4, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): CC/N=C(\C)c1c(O)c2ccccc2oc1=O
InChIKey: IXFLTPHWVWRMRM-RIYZIHGNSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 2.33, HBA 4, HBD 1, PSA 62.8, QED 0.64
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: BAVVASQPMQMZER-KNDPKJHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR transfected in CHO cells co-transfected with Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization incubated for 15 mins prior to DAMGO addition and measured for 90 secs by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1197.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HCQQQZCEWLSPJY-ZCIZQTBXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1613.85
Compound (SMILES): Clc1ccc2c(c1)C1CC1c1nnc([C@H]3CC[C@@H](Oc4ccccn4)CC3)n1-2
InChIKey: HSXSAGFBHFCRCN-GUYOCYMRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 392.89, ALogP 5.01, HBA 5, HBD 0, PSA 52.83, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)c3sc(-c4ccc(Cl)cc4)nc3C)nc(N)c2C#N)cc1
InChIKey: VVCBTDSTDBUAPK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using 5'-cGMP as substrate measured after 90 mins by colorimetric assay
Measurement: IC50 = 18110 nM (pChEMBL 4.739999771118164)
Descriptors: MW 508.03, ALogP 5.67, HBA 9, HBD 1, PSA 114.78, QED 0.19
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(Cc2ccccc2)C1=O
InChIKey: MJSCITFSPOLAGH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.52, ALogP 3.51, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(C(F)(F)F)c2C1=O
InChIKey: IHFYNUWFZFGUFQ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 465.48, ALogP 5.4, HBA 4, HBD 1, PSA 66.81, QED 0.44
Compound (SMILES): Fc1ccc(C(SCCNC2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: XFINLGRGXHSWGW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 466.64, ALogP 6.08, HBA 3, HBD 1, PSA 15.27, QED 0.36
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NS(C)(=O)=O)cc2)c(Cl)c1Cl
InChIKey: UKWCXXCCJYUTTM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.25, ALogP 2.57, HBA 4, HBD 3, PSA 108.13, QED 0.75
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: FPCNGFVVMQOZFZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 392.86, ALogP 3.43, HBA 5, HBD 1, PSA 77.4, QED 0.67
Compound (SMILES): COc1ccc(/C=C2\Cc3ccc(O)cc3C2=O)cc1
InChIKey: JCUMHUYGUXQLNY-MDWZMJQESA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrate addition measured after 20 mins by fluorescence analysis
Measurement: IC50 = 55950 nM (pChEMBL 4.25)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4ccc(Br)cc4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: DEEOJAOJLDLOOA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 18.44 nM (pChEMBL 7.730000019073486)
Descriptors: MW 611.46, ALogP 7.16, HBA 7, HBD 1, PSA 95.98, QED 0.21
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of full-length human OGA expressed in Expi293 (HEK293) cells using 4-methylumbelliferyl-N-acetyl-beta-D-glucosaminide dihydrate as fluorogenic substrate preincubated with enzyme followed by substrate addition and measured every 5 mins for 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CN1CCC2(CC1)CN(c1cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn1)C2
InChIKey: UZWBTUJSENOMKN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 467.58, ALogP 3.81, HBA 7, HBD 1, PSA 79.18, QED 0.49
Compound (SMILES): COC(=O)CC[C@@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NIGWAKMPTZHINX-USZFVNFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by luminescence assay
Measurement: EC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 407.55, ALogP 4.7, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CN1CC=C(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: CITBEZAJPJRZNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 323.83, ALogP 4.78, HBA 3, HBD 1, PSA 27.63, QED 0.82
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cc(-c2cccnc2)on1
InChIKey: PANJBVJADAGBRR-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 3.26, HBA 5, HBD 1, PSA 71.26, QED 0.91
Compound (SMILES): CN(C)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: VEABDKBNQNHHCB-RPWUZVMVSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Displacement of OG(488) labeled probe from GST-tagged EED (unknown origin) incubated for 1 hr by lanthaScreen TR-FRET method
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 442.63, ALogP 2.3, HBA 5, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC
InChIKey: YFBOZAQUCXUYFI-WLTULGLISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to recombinant human PTP1B measured by Surface plasmon resonance assay
Measurement: Kd = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 2265.63
Compound (SMILES): COC(=O)N1CCCc2cc(NC(=O)C3CC=CCC3C(=O)O)ccc21
InChIKey: KPFUFQIEFZZIBO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of GST-tagged CBP bromodomain (1082 to 1197 residue) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using SGRG-K(Ac)-GG-K (Ac)-GLG-K (Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.39, ALogP 2.81, HBA 4, HBD 2, PSA 95.94, QED 0.81
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)cc(C#N)c3c2CCO3)n2cnnc12
InChIKey: HTLKMVIYVDETDN-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 401.41, ALogP 3.05, HBA 8, HBD 1, PSA 101.02, QED 0.56
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(N4CCCCCC4)cc3C2=O)ccc1O
InChIKey: BGIYXYHWRYOHND-LDADJPATSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrate addition measured after 20 mins by fluorescence analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 363.46, ALogP 4.6, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RCRVYRNKTGBCDA-POVWMBDGSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 3153.8
Compound (SMILES): COc1ccc2cc([C@@H](C)C(=O)Nc3cc(C)ccn3)ccc2c1
InChIKey: QUOGFPPPCZTQAX-CQSZACIVSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Displacement of tracer K5 from N-terminal nanoluciferase-tagged RIOK2 (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 320.39, ALogP 4.29, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)NC12CC3CC(CC(C3)O1)C2
InChIKey: LYEDJXUPHPGWNN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.51, ALogP 3.26, HBA 3, HBD 2, PSA 53.6, QED 0.86
Compound (SMILES): COC(=O)c1ccc(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Br-]
InChIKey: SVRSPSAEELMRQV-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 470.5, ALogP 4.45, HBA 6, HBD 0, PSA 67.1, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4ccc(N5CCOCC5)cc4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: QLWXYXXOUYDQPD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 551.58, ALogP 3.78, HBA 9, HBD 3, PSA 155.9, QED 0.22
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@@]3(CCCN3C(C)C)C(=O)N4)ncnc21
InChIKey: ZTFPHVNLMKRBQU-SANMLTNESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 468.57, ALogP 3.93, HBA 8, HBD 1, PSA 101.72, QED 0.48
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCCCC2)ccc1OC(=O)N(C)C
InChIKey: RVHOEUHHAHFBJU-CSKARUKUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 332.4, ALogP 2.78, HBA 4, HBD 0, PSA 59.08, QED 0.8
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: IMIQJHHIHJHTTL-VPOLOUISSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1 by TOGA assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 329.21
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)nc(-c2ccccc2)n1
InChIKey: CTRFGLIOSOSMKH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 295.77, ALogP 4.85, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): O=c1c2ncccc2n2c(=S)[nH]nc2n1CCc1ccccc1
InChIKey: UNXSVXQBBSODJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 323.38, ALogP 2.34, HBA 6, HBD 1, PSA 67.98, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(c1)OCc1cnccc1-2
InChIKey: VPJJIOPOZCPBMR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 316.36, ALogP 3.57, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CC(C)NC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIKey: LZGXONKUSSNOSE-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.5, ALogP 3.02, HBA 4, HBD 2, PSA 94.74, QED 0.6
Compound (SMILES): CC[C@H](N)CN(C)C(=O)C1c2cc(-c3cccc(O)c3)c(C)cc2N=CN1c1cc(C)cc(C)c1
InChIKey: TVLDHFJALBNBMX-XYXHBKGXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.62, ALogP 5.4, HBA 5, HBD 2, PSA 82.16, QED 0.51
Compound (SMILES): CNC(=O)NC(=N)NC1CCCCC1
InChIKey: AQHIJHIPSFYROC-UHFFFAOYSA-N
Target: Endochitinase A1 (SINGLE PROTEIN), Aspergillus fumigatus
UniProt: Q873Y0
Assay: Inhibition of Aspergillus fumigatus chiA1 (Ser29 to Leu335) expressed in Pichia pastoris using 4MU-NAG3 as substrate by fluorescence method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 198.27, ALogP 0.77, HBA 2, HBD 4, PSA 77.01, QED 0.37
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)CCc2ccccc2)CC1
InChIKey: DKAGFKSLTZBQDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: XC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 456.61, ALogP 2.53, HBA 4, HBD 0, PSA 64.17, QED 0.67
Compound (SMILES): COc1c(C)n(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)cc2)ccc1=O
InChIKey: PXUKUNMYXITQCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 49.04 nM (pChEMBL 7.309999942779541)
Descriptors: MW 395.5, ALogP 2.85, HBA 5, HBD 0, PSA 54.78, QED 0.8
Compound (SMILES): CCCCN(c1nc2c(C(=O)N(C)C)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: KXPIVUPDWJNXQY-LJQANCHMSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.61, ALogP 5.74, HBA 7, HBD 1, PSA 104.04, QED 0.27
Compound (SMILES): Nc1ncnc2c1ccn2CCNC(=O)Cn1cnc(C(=O)NC2CCCCC2)n1
InChIKey: UVRYYFSGHPTPTI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using histone as substrate incubated for 1 hr by MTase-glo based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.47, ALogP 0.48, HBA 9, HBD 3, PSA 145.64, QED 0.51
Compound (SMILES): CN1CCN(c2cc(CN(C)C3CCCc4cccnc43)nc(N3CCCC3)n2)CC1
InChIKey: UUZCEWLUTRVTTQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 2.73, HBA 7, HBD 0, PSA 51.63, QED 0.74
Compound (SMILES): COC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Cl)c1
InChIKey: VKRUBIFTOJNUFE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.97, ALogP 3.19, HBA 9, HBD 1, PSA 102.48, QED 0.39
Compound (SMILES): C=CCOC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: MBRBOTNFDXVHHT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells by Gal4 reporter assay
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 510.47, ALogP 6.59, HBA 3, HBD 0, PSA 43.37, QED 0.24
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccccc2)cc1C(F)(F)F
InChIKey: NONWGVIIVFJKJK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 316.3, ALogP 3.09, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): CN1C(=O)COc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ccc21
InChIKey: HIIVWGHOGKSZAN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 349.39, ALogP 2.94, HBA 6, HBD 1, PSA 72.28, QED 0.78
Compound (SMILES): CC(C#Cc1cccc(-c2nn(-c3nc(C(=O)O)cs3)c(CCC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)c1)C1CC1
InChIKey: RPIOPHJODVNRMH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 618.76, ALogP 5.81, HBA 7, HBD 2, PSA 128.17, QED 0.22
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2c(N3C(=O)c4ccccc4C3=O)cccc12)N1CCOCC1
InChIKey: GIDRBQSNUHJQHP-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells assessed as inhibition of uPAR-uPA ATF protein-protein interaction measured after 30 mins by ELISA
Measurement: IC50 = 73800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 463.49, ALogP 4.17, HBA 5, HBD 0, PSA 79.81, QED 0.43
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccccc2F)CC1
InChIKey: YFLQQJOCKLGZJZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using prephosphorylated polypeptide as substrate incubated for 1 min followed by substrate addition and measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 537.66, ALogP 4.86, HBA 7, HBD 2, PSA 110.44, QED 0.34
Compound (SMILES): O=C(Nc1ccnnc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: IBGXNNPWIMLPPX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 413.49, ALogP 3.65, HBA 6, HBD 2, PSA 99.69, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(-c2cn(CC34CC5CC(CC(C5)C3)C4)nn2)s1
InChIKey: RBQAEOSEJSMFAW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using acetylated lysine as substrate incubated for 20 mins by Lineweaver-Burk double-reciprocal plot analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.47, ALogP 3.34, HBA 6, HBD 2, PSA 80.04, QED 0.65
Compound (SMILES): Cc1cc(Nc2cccc(F)c2)nc(-c2ccccc2)n1
InChIKey: QFDCRSOMDVOYKL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 279.32, ALogP 4.33, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCC(C)CC3)c(C(F)(F)F)c2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: HDAFXJRGETZINF-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-poly GAT as substrate measured after 1 hr by LANCE ULTRA kinase assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 615.66, ALogP 7.21, HBA 7, HBD 3, PSA 122.05, QED 0.18
Compound (SMILES): CCCOc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2cc1N1CCN(C)CC1
InChIKey: TVGOBODNFZEHAZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 457.58, ALogP 4.63, HBA 6, HBD 1, PSA 77.29, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: RDYSCDNIOXVFKA-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in N-formylkynurenine production incubated for 12 hrs by microplate reader analysis
Measurement: IC50 = 49.83 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.34, ALogP 2.3, HBA 8, HBD 3, PSA 132.95, QED 0.24
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc2ccccc2cc1O
InChIKey: PMBBIXLWMMOUGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 330.39, ALogP 4, HBA 2, HBD 3, PSA 65.12, QED 0.53
Compound (SMILES): CN(C[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O
InChIKey: MXPFGWACKJBBJL-NVQRDWNXSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 561.32, ALogP 1, HBA 10, HBD 5, PSA 183.16, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)OC1CC1
InChIKey: ZVKVWIFOWYIPEN-CYBMUJFWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 383.42, ALogP 3.76, HBA 4, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): COc1cc(-c2cnn3cc(OC)c(-c4cnn(C)c4)nc23)ccn1
InChIKey: IMYRHBGHTRQBCA-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 336.36, ALogP 2.21, HBA 8, HBD 0, PSA 79.36, QED 0.57
Compound (SMILES): O=C(O)CNc1nc(N2CCC(CO)CC2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: CYUAWPBTRGKECD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 440.53, ALogP 3.25, HBA 7, HBD 4, PSA 114.79, QED 0.45
Compound (SMILES): CC(C)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)nccc5[nH]4)c3c2)c1
InChIKey: PZZFSMUBQUPPDK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.65, ALogP 5.56, HBA 8, HBD 4, PSA 123.33, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@H](CCCCN)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: IKZZJCSTDBFLBU-ANITWDKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 7.12 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1380.75
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2C1=O
InChIKey: GEUHNGSPHVYFJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.39, ALogP 4.21, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): CCn1nc(C2(C)CC2)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: ZLEUKGZKAVGDKU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 435.56, ALogP 4.72, HBA 9, HBD 1, PSA 82.68, QED 0.45
Compound (SMILES): [N-]=[N+]=NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ANJRGTMSMVLPLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Binding affinity to mouse ACHE by fluorescence method
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 267.34, ALogP 3.84, HBA 3, HBD 1, PSA 73.68, QED 0.4
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(=O)n(CC(=O)N4CCCC(F)(F)C4)cnc3cc2NC(=O)COCc2ccc(C(F)(F)F)cc2)c1
InChIKey: HGOZASPSWPDZQN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 673.64, ALogP 5.69, HBA 8, HBD 1, PSA 106, QED 0.22
Compound (SMILES): NC(=O)[C@@H]1CCN1Cc1ccc(OCc2cccc(F)c2)cc1F
InChIKey: MFIQTDGNFWCSDX-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 18595 nM (pChEMBL 4.730000019073486)
Descriptors: MW 332.35, ALogP 2.6, HBA 3, HBD 1, PSA 55.56, QED 0.88