lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GCANEUMDXPZTCI-IOSLPCCCSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.36, ALogP -2.35, HBA 13, HBD 4, PSA 201.01, QED 0.41
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)Cc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: XIHQRYUIMDVRRV-XKLVTHTNSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 464.46, ALogP -1.35, HBA 12, HBD 4, PSA 191.78, QED 0.32
Compound (SMILES): [N-]=[N+]=Nc1c(F)c(F)c(C(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(F)c1F
InChIKey: WQGUAFUPZBTKRT-PJGOSXBVSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 563.41, ALogP 0.22, HBA 13, HBD 4, PSA 240.54, QED 0.1
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: QGOJGCAOMCBQFJ-QTOWJTHWSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 493.5, ALogP -2.02, HBA 13, HBD 5, PSA 217.8, QED 0.23
Compound (SMILES): CCCCOc1ccc(Sc2ccc(-c3ccccc3C(O)C#CCCCCCCCCCCO)cc2S(=O)(=O)O)cc1
InChIKey: FINSCCNEFVNFKE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 624.87, ALogP 8.47, HBA 6, HBD 3, PSA 104.06, QED 0.07
Compound (SMILES): CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1ccccc1
InChIKey: COPOOZYPAUETCC-FEBJRPPSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 485.67, ALogP 4.85, HBA 3, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): NCCNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)CCN1C(=O)CCS(=O)(=O)c2ccccc21
InChIKey: LDJMGTLCTGSXOE-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.63, ALogP 1.54, HBA 6, HBD 3, PSA 138.67, QED 0.39
Compound (SMILES): NCC(O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)CCCN1C(=O)CCSc2ccccc21
InChIKey: VRURADURSALSSU-SYIFMXBLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.68, ALogP 2.61, HBA 6, HBD 4, PSA 124.76, QED 0.3
Compound (SMILES): NCCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1
InChIKey: LPVJFAKKTGXFML-CZNDPXEESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 593.77, ALogP 3.6, HBA 5, HBD 5, PSA 125.35, QED 0.15
Compound (SMILES): NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1)c1ccccc1
InChIKey: HOFKDKKZIXLIQE-LBYVEUBFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 655.8, ALogP 4.09, HBA 5, HBD 5, PSA 142.42, QED 0.14
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: QVFJDOKSLHDBFS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 700.73, ALogP 7.89, HBA 6, HBD 3, PSA 89.6, QED 0.11
Compound (SMILES): CC(C)C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1
InChIKey: QDDYTSPHESIQJC-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 456.57, ALogP 3.39, HBA 7, HBD 1, PSA 119.39, QED 0.52
Compound (SMILES): CCCN(c1cc(/C=C\C2CC2C)cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c1)S(C)(=O)=O
InChIKey: ATBRTKCWBKAENR-AHVFUXJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 494.66, ALogP 5, HBA 6, HBD 1, PSA 102.32, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: HDYANYHVCAPMJV-TVUPIXCLSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in COS7 cells assessed as stimulation of PLC
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 580.29, ALogP -4.7, HBA 16, HBD 9, PSA 314.06, QED 0.12
Compound (SMILES): CC(=O)N[C@@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: LFTYTUAZOPRMMI-SBHKVJLYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in COS7 cells assessed as stimulation of PLC
Measurement: EC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 607.36, ALogP -4.65, HBA 16, HBD 9, PSA 305.86, QED 0.11
Compound (SMILES): O=C(N[C@H](/C=C1\CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12)COP(=O)(O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: TXHBVFNPFKJFNF-LTXCWQKFSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 PPIase activity
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 629.65, ALogP 5.57, HBA 5, HBD 5, PSA 149.98, QED 0.11
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: CVZHKWVJMAXHSJ-JBQTVTEDSA-N
Target: Cation-independent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11717
Assay: Displacement of pentamannosyl phosphate bovine serum albumin from M6P/IGF2R
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1197.98
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](C(N)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: YDWRWNQQNZYFNG-UNWBVMRJSA-N
Target: Cation-independent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11717
Assay: Displacement of pentamannosyl phosphate bovine serum albumin from M6P/IGF2R
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1240.01
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)c1ccccc1N)C(=O)N[C@H](C(N)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: DZUSBXJINHNHFI-VBKORLTRSA-N
Target: Cation-independent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11717
Assay: Displacement of pentamannosyl phosphate bovine serum albumin from M6P/IGF2R
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1317.1
Compound (SMILES): CN(C)c1ccc2nc3c(C(=O)O)cc(=O)c(O)c-3oc2c1
InChIKey: YBGOLOJQJWLUQP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.27, ALogP 1.76, HBA 6, HBD 2, PSA 103.87, QED 0.69
Compound (SMILES): CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: VPWZVMHBBIJQRR-XDHOZWIPSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of factor 5a-mediated prothrombin activation in human plasma by prothrombinase assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 451.28, ALogP 5.21, HBA 4, HBD 1, PSA 83.11, QED 0.55
Compound (SMILES): CC(C)NC[C@@H](O)Cn1c2c(c3ccccc31)CCc1c-2cnn1-c1ccccc1
InChIKey: CZELXTIDAORWAB-LJQANCHMSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of factor 5a-mediated prothrombin activation in human plasma by prothrombinase assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.53, ALogP 3.95, HBA 5, HBD 2, PSA 55.01, QED 0.52
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: YPAJYCVUCIUYLQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.29, ALogP 4.96, HBA 4, HBD 3, PSA 104.73, QED 0.46
Compound (SMILES): CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)O
InChIKey: VARSPHRFNYMCRE-KDBYPZKRSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 by Fluorescence polarization assay
Measurement: Kd = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 407.47, ALogP -0.28, HBA 8, HBD 4, PSA 142.39, QED 0.47
Compound (SMILES): Cc1nccn1CC#CCOc1ccon1
InChIKey: MAGHIFWNWZHPQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 217.23, ALogP 1.26, HBA 5, HBD 0, PSA 53.08, QED 0.73
Compound (SMILES): CC(=O)C(=O)O
InChIKey: LCTONWCANYUPML-UHFFFAOYSA-N
Target: Monocarboxylate transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63344
Assay: TP_TRANSPORTER: inhibition of lactate uptake in Xenopus laevis oocytes
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 88.06, ALogP -0.34, HBA 2, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): O=S(=O)(O)c1cc(N=C=S)ccc1/C=C/c1ccc(N=C=S)cc1S(=O)(=O)O
InChIKey: YSCNMFDFYJUPEF-OWOJBTEDSA-N
Target: Cell cycle checkpoint protein RAD1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60671
Assay: Inhibition of RAD1 (unknown origin) binding to ssDNA
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.53, ALogP 3.82, HBA 8, HBD 2, PSA 133.46, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey: YJCCSLGGODRWKK-NSCUHMNNSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 454.51, ALogP 3.04, HBA 7, HBD 3, PSA 150.2, QED 0.26
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@H]3OC(/C=C/c4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: DONCKZVPIFVLNP-IKEXYPAYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 904.45, ALogP -1.09, HBA 21, HBD 8, PSA 382.45, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H]4OC(/C=C/c5ccccc5)O[C@H]43)[C@H]3OC(/C=C/c4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: MLABQXIDLWLZOV-FQBVJYJHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1018.6
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)[C@H]3O[C@@H](Cc4ccccc4)O[C@H]32)[C@H]2O[C@@H](Cc3ccccc3)O[C@H]21
InChIKey: VJUULPMLTONCDF-FLGQVHOXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1278.91
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]2O[C@@H](Cc3ccccc3)O[C@H]21
InChIKey: XXBDXMXSPVACAN-AJKMGBEJSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist at human recombinant P2Y1 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 529.34, ALogP 0.88, HBA 12, HBD 4, PSA 210.6, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]2O[C@@H](Cc3ccccc3)O[C@H]21
InChIKey: UUVIIETYGXJNFI-WJXSMWEMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 648.46, ALogP 2.95, HBA 12, HBD 5, PSA 225.71, QED 0.16
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H]4OC(c5ccccc5)O[C@H]43)[C@H]3OC(c4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: HISQSLDSKGJNHL-XWSFXDISSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 966.53, ALogP 1.33, HBA 21, HBD 6, PSA 360.45, QED 0.09
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: NPEOZNAZFLOGJY-XNIJJKJLSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist at human recombinant P2Y1 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 546.33, ALogP 0.32, HBA 12, HBD 7, PSA 247.71, QED 0.19
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(C#Cc3ccccc3)O[C@H]21
InChIKey: MPBHAGPNVWBUTJ-RBTCWQMQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 578.48, ALogP 2.64, HBA 10, HBD 4, PSA 179.18, QED 0.2
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H]4OC(Cc5ccccc5)O[C@H]43)[C@H]3OC(Cc4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: ISPAXDCHSNKLAS-HWRQHDFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 994.58, ALogP 1.07, HBA 21, HBD 6, PSA 360.45, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H]3OC(c4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: HVPCFLCAPWYGBG-BCBYGONZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 878.42, ALogP -1.43, HBA 21, HBD 8, PSA 382.45, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OC(Cc4ccccc4)O[C@H]32)[C@H]2OC(Cc3ccccc3)O[C@H]21
InChIKey: ULBGEELPGBTDFN-JUNAYAMCSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 11710 nM (pChEMBL 4.929999828338623)
Descriptors: MW 1040.66
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H]3OC(Cc4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: YDHKKKOSWNLJBU-KBUAKALOSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 892.44, ALogP -1.56, HBA 21, HBD 8, PSA 382.45, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H]4OC(Cc5ccccc5)O[C@H]43)[C@H]3OC(Cc4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: NLTYKKYJCVENAL-HWRQHDFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 914.6, ALogP 0.95, HBA 19, HBD 5, PSA 313.92, QED 0.1
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)[C@H]2OC(Cc3ccccc3)O[C@H]21
InChIKey: TUHUQVMSRSLGMP-QNXLZCDKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 938.53, ALogP 0.18, HBA 25, HBD 8, PSA 411.97, QED 0.06
Compound (SMILES): CCCCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(/C=C/c3ccccc3)O[C@H]21
InChIKey: HDOZVFNCKJHRKN-MIAZDVPBSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 588.56, ALogP 3.36, HBA 10, HBD 4, PSA 179.18, QED 0.18
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(/C=C/c3ccccc3)O[C@H]21
InChIKey: MKFWQEUQWJHBMY-MIAZDVPBSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 580.49, ALogP 3.3, HBA 10, HBD 4, PSA 179.18, QED 0.22
Compound (SMILES): CCCCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(C#Cc3ccccc3)O[C@H]21
InChIKey: XEKXWUHDVQPMDY-RBTCWQMQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 586.54, ALogP 2.7, HBA 10, HBD 4, PSA 179.18, QED 0.16
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@H]3OC(Cc4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: FIZCPSOYGRAJHH-LAJHJGSGSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 34730 nM (pChEMBL 4.460000038146973)
Descriptors: MW 812.46, ALogP -1.68, HBA 19, HBD 7, PSA 335.92, QED 0.09
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: NXHAXEBZOXCDKD-XIXRRVGJSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.45, ALogP 1.8, HBA 10, HBD 4, PSA 179.18, QED 0.31
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(/C=C/c3ccccc3)O[C@H]21
InChIKey: NXHAXEBZOXCDKD-RCJRTRQUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 532.45, ALogP 1.8, HBA 10, HBD 4, PSA 179.18, QED 0.31
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H]4OC(Cc5ccccc5)O[C@H]43)[C@H]3OC(Cc4ccccc4)O[C@H]32)c(=O)n1
InChIKey: GOWANKAWXGUFLL-GALRWDHVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 993.6, ALogP 1.36, HBA 22, HBD 6, PSA 366.5, QED 0.08
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(c3ccccc3)O[C@H]21
InChIKey: AYIRSJZCEKDTQS-AHQNTMFBSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 506.41, ALogP 1.46, HBA 10, HBD 4, PSA 179.18, QED 0.34
Compound (SMILES): CNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2NC)[C@H]1O
InChIKey: FVKWBYGJUWZEJD-QGFWSTCBSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1056.61
Compound (SMILES): O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(Cc3ccccc3)O[C@H]21)NC1CCCC1
InChIKey: VJLYVIGFEYMBSG-SGYQUPRUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 560.5, ALogP 2.25, HBA 10, HBD 4, PSA 179.18, QED 0.3
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@H]3OC(Cc4ccccc4)O[C@H]32)c(=O)n1
InChIKey: BIIIPCSFHJHATR-LAJHJGSGSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 891.46, ALogP -1.27, HBA 22, HBD 8, PSA 388.5, QED 0.08
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(Cc3ccccc3)O[C@H]21
InChIKey: PJHHYILOVWWZHD-NWHUNKFXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 520.44, ALogP 1.33, HBA 10, HBD 4, PSA 179.18, QED 0.31
Compound (SMILES): CCCCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(Cc3ccccc3)O[C@H]21
InChIKey: QTKKDOOCIUSVCW-UEILJKQYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 576.55, ALogP 2.89, HBA 10, HBD 4, PSA 179.18, QED 0.18
Compound (SMILES): CNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H]1n1ccc(=O)[nH]c1=O
InChIKey: GZTTUCCJJYTHHY-ASTUSSDSSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 923.46, ALogP -2.28, HBA 23, HBD 10, PSA 422.55, QED 0.05
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(C#Cc3ccccc3)O[C@H]21
InChIKey: PWCHDKNMCIUSPP-BENWTFJNSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 57070 nM (pChEMBL 4.239999771118164)
Descriptors: MW 459.36, ALogP 0.58, HBA 10, HBD 3, PSA 164.07, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(Cc3ccccc3)O[C@H]21
InChIKey: BLCWURQLZWBGTF-UEILJKQYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 568.48, ALogP 2.83, HBA 10, HBD 4, PSA 179.18, QED 0.23
Compound (SMILES): CCCCCCCC1O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n3ccc(=O)[nH]c3=O)[C@H]3OC(CCCCCCC)O[C@H]31)O[C@H]2n1ccc(=O)[nH]c1=O
InChIKey: OXDGQYRUXRNOAY-HWRQHDFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 10690 nM (pChEMBL 4.96999979019165)
Descriptors: MW 1010.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(/C=C/c3ccccc3)O[C@H]21
InChIKey: JFTNYTMWZHTTBD-TXDZDPQXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 45070 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.37, ALogP 1.24, HBA 10, HBD 3, PSA 164.07, QED 0.45
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: JPNWHMPVXHYIKN-WWMDGMSNSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y2 receptor
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 710.33, ALogP -4.31, HBA 19, HBD 9, PSA 357.92, QED 0.09
Compound (SMILES): CCCCCCCC1O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]1O)O[C@H]2n1ccc(=O)[nH]c1=O
InChIKey: UNCHLNZBWRAMMT-LAJHJGSGSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 16880 nM (pChEMBL 4.769999980926514)
Descriptors: MW 900.51, ALogP -0.44, HBA 21, HBD 8, PSA 382.45, QED 0.06
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: GWWIFHMFZRLVIV-XNIJJKJLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 466.35, ALogP 0.2, HBA 10, HBD 6, PSA 201.18, QED 0.27
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H]4O[C@@H](Cc5ccccc5)O[C@H]43)[C@H]3O[C@@H](Cc4ccccc4)O[C@H]32)c(=O)n1
InChIKey: GOWANKAWXGUFLL-HYPQQMQWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 993.6, ALogP 1.36, HBA 22, HBD 6, PSA 366.5, QED 0.08
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](Cc4ccccc4)O[C@H]32)c(=O)n1
InChIKey: YDDFDSKFEJSLBA-QHJYIDHGSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 12920 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1028.57
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: ARJZTLPNENVQJG-VNICIZSUSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 789.32, ALogP -3.9, HBA 22, HBD 10, PSA 410.5, QED 0.08
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H]4O[C@@H](Cc5ccccc5)O[C@H]43)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: YILGEGBBDOZSCZ-VDTVPVEGSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 23930 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1028.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: YOAHKNVSNCMZGQ-WGIMJHEJSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist at human recombinant P2Y1 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 836.39, ALogP -2.45, HBA 25, HBD 10, PSA 433.97, QED 0.06
Compound (SMILES): CCCC1O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]1O)O[C@H]2n1ccc(=O)[nH]c1=O
InChIKey: XZZYLOIDKSRDLS-TZCDDDBESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 844.4, ALogP -2, HBA 21, HBD 8, PSA 382.45, QED 0.08
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: BOVGYNHHSAMXND-JNLDUZMVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 926.44, ALogP -1.7, HBA 22, HBD 11, PSA 425.61, QED 0.07
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H]3O[C@@H](Cc4ccccc4)O[C@H]32)c(=O)n1
InChIKey: AIFAKXWKFFQSEN-MSEOUXRUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 11170 nM (pChEMBL 4.949999809265137)
Descriptors: MW 562.45, ALogP 2.39, HBA 9, HBD 4, PSA 170.47, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(CN)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
InChIKey: NHCYVPYZNFHZFB-JHZIWTGLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 720.88, ALogP 1.88, HBA 7, HBD 9, PSA 224.55, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(CC(=O)O)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
InChIKey: ATDXCVYNOWLYJR-JHZIWTGLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 749.87, ALogP 2.4, HBA 7, HBD 9, PSA 235.83, QED 0.04
Compound (SMILES): CC(=N)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: JCQYPCOLVFCIRV-MIGAEMFTSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1198.4
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: ZDXLROPVSNZYLP-SJRGWJBDSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1199.38
Compound (SMILES): NS(=O)(=O)c1cc(-c2ccc(CSCc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)cc2)ccc1Br
InChIKey: QJICRYSMSOKYFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 657.29, ALogP 6.19, HBA 4, HBD 3, PSA 117.69, QED 0.25
Compound (SMILES): NS(=O)(=O)c1cc(-c2ccc(CSCc3ccc(C(F)(F)S(=O)(=O)O)c(Br)c3)cc2)ccc1Br
InChIKey: UMKLWMMWNAEEDT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 657.37, ALogP 5.9, HBA 5, HBD 2, PSA 114.53, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(-c2ccc(CSCc3ccc(CS(=O)(=O)O)c(Br)c3)cc2)ccc1Br
InChIKey: UHICBCDEJAVVFZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 621.39, ALogP 5.35, HBA 5, HBD 2, PSA 114.53, QED 0.33
Compound (SMILES): NS(=O)(=O)C(F)(F)c1cc(-c2ccc(CSCc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)cc2)ccc1Br
InChIKey: ZXMMUMQHUJFSEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 707.3, ALogP 6.88, HBA 4, HBD 3, PSA 117.69, QED 0.17
Compound (SMILES): NS(=O)(=O)C(F)(F)c1cc(-c2ccc(CSCc3ccc(C(F)(F)S(=O)(=O)O)c(Br)c3)cc2)ccc1Br
InChIKey: YGWVYKJMHQLJHD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 707.38, ALogP 6.59, HBA 5, HBD 2, PSA 114.53, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc(C(F)(F)P(=O)(O)O)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: KMGNPCXQVLTBOP-USUWBSJTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 837.72, ALogP -2.43, HBA 11, HBD 12, PSA 384.04, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc(C(F)(F)S(=O)(=O)O)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: LOBNPUCSAYDFEM-USUWBSJTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 837.81, ALogP -2.72, HBA 12, HBD 11, PSA 380.88, QED 0.05
Compound (SMILES): Nc1c(C=O)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FKKKYMHYWVEGBL-JXOAFFINSA-N
Target: Multifunctional protein ADE2 (SINGLE PROTEIN), Gallus gallus
UniProt: P38024
Assay: Inhibition of Gallus gallus AIR carboxylase by CAIR decarboxylation assay
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 323.2, ALogP -1.99, HBA 9, HBD 5, PSA 177.36, QED 0.3
Compound (SMILES): Nc1c(C(=O)O)cnn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: YYTUFDZEDTZIRC-UAKXSSHOSA-N
Target: Multifunctional protein ADE2 (SINGLE PROTEIN), Gallus gallus
UniProt: P38024
Assay: Inhibition of Gallus gallus AIR carboxylase by CAIR decarboxylation assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 339.2, ALogP -2.11, HBA 9, HBD 6, PSA 197.59, QED 0.32
Compound (SMILES): Nc1c(C(=O)O)nnn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: CWTPFFUDSCCDHG-VAXBZUEQSA-N
Target: Multifunctional protein ADE2 (SINGLE PROTEIN), Gallus gallus
UniProt: P38024
Assay: Inhibition of Gallus gallus AIR carboxylase by CAIR decarboxylation assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.19, ALogP -2.71, HBA 10, HBD 6, PSA 210.48, QED 0.3
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OP(=O)(O)O
InChIKey: BQDRSOMUPPCKPB-ZCFIWIBFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by steady state nucleotide incorporation assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.2, ALogP 0.07, HBA 9, HBD 4, PSA 182.91, QED 0.49
Compound (SMILES): [N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: VGEGXIJPEKKZHN-RRKCRQDMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by steady state nucleotide incorporation assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 596.18, ALogP 0.84, HBA 15, HBD 6, PSA 333.96, QED 0.09
Compound (SMILES): Nc1cccc(C(F)(F)F)c1
InChIKey: VIUDTWATMPPKEL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 161.13, ALogP 2.29, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)O)O1
InChIKey: PUSXDQXVJDGIBK-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to ternary complex of HIV1 reverse transcriptase with primer/template in presence of dCTP substrate
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 315.23, ALogP 0.2, HBA 8, HBD 3, PSA 145.61, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)O1
InChIKey: XETARULVTCYJAN-XLPZGREQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.21, ALogP -0.49, HBA 12, HBD 6, PSA 249.67, QED 0.26
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: YSCOIIOUWFAHFY-LKEWCRSYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 465.19, ALogP -1.07, HBA 11, HBD 6, PSA 240.96, QED 0.25
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: AFUOLHFRDGMFSB-DJLDLDEBSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 480.2, ALogP -1.05, HBA 10, HBD 6, PSA 234.91, QED 0.24
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: JTBKCZGNQPBEJY-RRKCRQDMSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 505.21, ALogP -1.2, HBA 12, HBD 7, PSA 269.64, QED 0.21
Compound (SMILES): N=C(N)NCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: ZZHOMRYFXNLXOZ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 74130 nM (pChEMBL 4.130000114440918)
Descriptors: MW 263.08, ALogP -2.53, HBA 4, HBD 8, PSA 197.19, QED 0.15
Compound (SMILES): NCCCCC(N)C(=O)Nc1ccc2ccccc2c1
InChIKey: QXMBQGUYVQPOCP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.36, ALogP 2.23, HBA 3, HBD 3, PSA 81.14, QED 0.7
Compound (SMILES): N=C(N)NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=N)N)C[C@H](NC(=N)N)[C@H]3O[C@H]3O[C@H](CNC(=N)N)[C@@H](O)[C@H](O)[C@H]3NC(=N)N)O[C@@H]2CO)[C@H](NC(=N)N)[C@@H](O)[C@@H]1O
InChIKey: PKRWVRYPYSMBDP-VCIWKGPPSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to biotinylated FGF2 in CHO cells by flow cytometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 866.9, ALogP -11.75, HBA 19, HBD 25, PSA 568.39, QED 0.05
Compound (SMILES): C/N=C(\N)N/N=C(/C)c1ccc2sc3ccc(/C(C)=N\N/C(N)=N/C)cc3c2c1
InChIKey: XCSSSGMWRCNFBK-RSKRUZOQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-NM-C cells
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 408.54, ALogP 2.57, HBA 5, HBD 4, PSA 125.54, QED 0.3
Compound (SMILES): N=C(N)NCc1cccc(CNC(=N)N)n1
InChIKey: AJZJXPNIFWAHHT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-NM-C cells
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 221.27, ALogP -0.95, HBA 3, HBD 6, PSA 136.69, QED 0.29
Compound (SMILES): CC(/C=C(\C)NNC(=N)N)=N/NC(=N)N
InChIKey: DFGLYSSSRMBBHL-XKZGMXHESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-NM-C cells
Measurement: Ki = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 212.26, ALogP -1.26, HBA 4, HBD 7, PSA 148.19, QED 0.18
Compound (SMILES): Cc1cc(C)nc(N/C(N)=N/CCc2c[nH]cn2)n1
InChIKey: OLRHRIKWSZWWQB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-NM-C cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 259.32, ALogP 0.79, HBA 4, HBD 3, PSA 104.87, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(NC2=CC(=O)/C(=N\NC(=N)N)c3ccccc32)cc1
InChIKey: TYPBWLKJWGOCHV-MOHJPFBDSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-NM-C cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.4, ALogP 2.09, HBA 6, HBD 4, PSA 129.66, QED 0.27
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: ZJGUOEYCABTFNH-DSYKOEDSSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human recombinant soluble adenylyl cyclase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 475.18, ALogP 0.43, HBA 12, HBD 5, PSA 238.67, QED 0.34
Compound (SMILES): Clc1cccc2c1CN(NC1=NCCN1)C2
InChIKey: OYLPBTPLAUXYTB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 in human platelets analyzed under norepinephrine mask of alpha 2AR
Measurement: Ki = 231.74 nM (pChEMBL 6.630000114440918)
Descriptors: MW 236.71, ALogP 1.12, HBA 4, HBD 2, PSA 39.66, QED 0.77
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QRTPPIOAYQKBJN-WYNMOEERSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1462.73
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MUJYKGBDMXOPCE-CFUMCULZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1448.7