lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccccc3)c2n1
InChIKey: FZKKCBUDFSOYPA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 291.31, ALogP 2.72, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)CC1c1cccc(O)c1
InChIKey: YLSHULIHKQRKEM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 316.31, ALogP 3.37, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(=O)cc3)ccc21
InChIKey: IBAVHLSMEQFZPY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.93, ALogP 4.31, HBA 6, HBD 0, PSA 61.82, QED 0.4
Compound (SMILES): COc1cncc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)c1
InChIKey: LDECXWINKYKEBD-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 446.35, ALogP 4.11, HBA 5, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: ZWXIQEUZDPMEKN-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.33, ALogP 3.67, HBA 3, HBD 2, PSA 57.26, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2nc3nc4c(c(=O)n(C)c(=O)n4C)n3cc2Br)CC1
InChIKey: GNPOCHWUDXCHTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 557.45, ALogP 1.68, HBA 11, HBD 1, PSA 101.93, QED 0.34
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1
InChIKey: VCZBIKURSGZDKK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 295.43, ALogP 3.96, HBA 2, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2ccccc21
InChIKey: YWCGKTACGSLWSG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 309.46, ALogP 4.45, HBA 2, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cnc2ccccc2c1
InChIKey: ILSHGTDNTMHFTJ-DHIUTWEWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 466.38, ALogP 5.25, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](c3ccccc3)N=C12
InChIKey: COJPGGFTWPLVHJ-DEOSSOPVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.57, ALogP 4.92, HBA 5, HBD 0, PSA 53.73, QED 0.41
Compound (SMILES): Cn1cc(C(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c2ccccc21
InChIKey: JKRLDMBTCOQYIN-FGZHOGPDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 374.49, ALogP 3.01, HBA 4, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): O=C(CNC(=O)CNC(=O)c1cccc(I)c1)NCCc1ccccc1
InChIKey: IRPFDSCHVILRJG-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition constant against AICAR formyltransferase
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.29, ALogP 1.5, HBA 3, HBD 3, PSA 87.3, QED 0.52
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)NCCC3)cc1
InChIKey: JXFXZCANEQOOHW-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit renin activity by 50%
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 531.65, ALogP 4.42, HBA 7, HBD 2, PSA 81.29, QED 0.33
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COc2ccc3c(c2)N(CCO)CCC3)cc1
InChIKey: QJCBDDQZSODRSU-NDEPHWFRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit renin activity by 50%
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 575.71, ALogP 3.81, HBA 8, HBD 2, PSA 92.73, QED 0.28
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCO)CCC3)cc1
InChIKey: QJCBDDQZSODRSU-MUUNZHRXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit renin activity by 50%
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 575.71, ALogP 3.81, HBA 8, HBD 2, PSA 92.73, QED 0.28
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1
InChIKey: HEFYJBZEIVFECQ-LJAQVGFWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit renin activity by 50%
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 589.73, ALogP 4.2, HBA 8, HBD 2, PSA 92.73, QED 0.26
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(F)cc1
InChIKey: UTYVENAYZGBXEK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 290.32, ALogP 2.84, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N/N3CCOCC3)cc2)cc1
InChIKey: GHLMNPVUHDFPSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 485.61, ALogP 0.76, HBA 7, HBD 4, PSA 143.19, QED 0.26
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nc3c(Br)cc(Br)c(C)n3c2n1
InChIKey: RAPBTSYJHBKZRU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 478.14, ALogP 4.88, HBA 6, HBD 1, PSA 72.54, QED 0.45
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cccc(Br)c1
InChIKey: SJERZLUHIKDTOI-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 400.32, ALogP 3.28, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4c(Cl)cc(Cl)cn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: LETGUAMCHXDZCJ-GEWUYGHSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 573.54, ALogP 6.32, HBA 5, HBD 1, PSA 61.08, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1)OC1CN2CCC1CC2
InChIKey: JEPJAGMRBZWMCT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 246.31, ALogP 2.33, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4ccc([N+](=O)[O-])cn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: QMFXDZUGEYPXTL-HUROMRQRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 549.65, ALogP 4.92, HBA 7, HBD 1, PSA 104.22, QED 0.3
Compound (SMILES): CNC(=O)N1N=C(c2cc(F)ccc2F)CC1c1ccccc1
InChIKey: FGAMMGLHXPEMRM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 315.32, ALogP 3.46, HBA 2, HBD 1, PSA 44.7, QED 0.91
Compound (SMILES): COc1cccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: JYKYLQJPKIJUOX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nc3cc(C)ccn3c2n1
InChIKey: FKWSGCMUEACOQP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 320.35, ALogP 3.36, HBA 6, HBD 1, PSA 72.54, QED 0.63
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(NC=O)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: JHZVNQFWHURWJH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 507.98, ALogP 4.81, HBA 6, HBD 1, PSA 92.71, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c(OC)c1
InChIKey: ROMFFQIVCXSXDI-TZIWHRDSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.49, ALogP 2.93, HBA 5, HBD 2, PSA 75.72, QED 0.79
Compound (SMILES): CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(OC)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: KMYFZANMAWESRX-RUZDIDTESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 505.62, ALogP 4.79, HBA 6, HBD 0, PSA 62.96, QED 0.35
Compound (SMILES): CSCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIKey: KDNQSOJRPAYEQI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.53, ALogP 4.33, HBA 7, HBD 0, PSA 65.08, QED 0.42
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3nnc(S)s3)cccc12
InChIKey: HXOMQIIFJBQSEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 366.49, ALogP 2.85, HBA 7, HBD 2, PSA 75.19, QED 0.69
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Br)cc1
InChIKey: MBMCIVJPDOZOJF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 351.23, ALogP 3.47, HBA 5, HBD 3, PSA 87.82, QED 0.66
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: PRFWHNOTRMXSAW-JWQCQUIFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 412.54, ALogP 4.58, HBA 3, HBD 2, PSA 57.26, QED 0.65
Compound (SMILES): CCN1C(=O)c2nc(Br)n(Cc3ccc(OC)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: FPMKIAZLAVIZSS-GOSISDBHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 494.39, ALogP 3.97, HBA 6, HBD 0, PSA 62.96, QED 0.52
Compound (SMILES): CCN1C(=O)c2c(nc(C)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: WLQPDKUUBSLNNO-LJQANCHMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.5, ALogP 3.21, HBA 6, HBD 1, PSA 73.96, QED 0.69
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccccc1
InChIKey: AGUPFDFSGDERMK-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 321.42, ALogP 2.52, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccsc1
InChIKey: MZGUZNJGHQBLDH-QZTJIDSGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 421.36, ALogP 4.76, HBA 4, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccco1
InChIKey: QCYCFAOKOCRRJJ-QZTJIDSGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 405.29, ALogP 4.3, HBA 4, HBD 1, PSA 54.71, QED 0.82
Compound (SMILES): CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIKey: QXNWVJOHUAQHLM-AZUAARDMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.46, ALogP 5.55, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(n3cnc4ncccc43)CC2)[C@@H](c2ccccc2)C1
InChIKey: CFTVRLVKUCECGP-DKRHUIDYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 501.68, ALogP 4.82, HBA 6, HBD 1, PSA 74.49, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: SWAPELXGNLSFEZ-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.32, ALogP 4.1, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): CN(C)C(=O)N1N=C(c2cc(F)ccc2F)CC1c1ccccc1
InChIKey: OJTLBPPHFFUINF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 329.35, ALogP 3.8, HBA 2, HBD 0, PSA 35.91, QED 0.83
Compound (SMILES): COc1ccccc1C1=NN(C(C)=O)C(c2ccccc2)C1
InChIKey: VQGKWRZCEWSPRL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.35, ALogP 3.39, HBA 3, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): CC(=O)N1N=C(c2ccccc2C(F)(F)F)CC1c1ccccc1
InChIKey: XIBPJUDCIWKEBQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.32, ALogP 4.4, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2cc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: CEZJCWXBAUAEHP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 413.48, ALogP 5.34, HBA 5, HBD 0, PSA 70.33, QED 0.39
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccc(C(F)(F)F)c(F)c3)c2n1
InChIKey: JUPMBGSOWZPMSX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 377.3, ALogP 3.87, HBA 6, HBD 1, PSA 82.76, QED 0.55
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COc2ccc3cccnc3c2)cc1
InChIKey: YWLRBYKZWBQMBB-SANMLTNESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit renin activity by 50%
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 527.62, ALogP 4.61, HBA 7, HBD 1, PSA 82.15, QED 0.27
Compound (SMILES): O=C(Nc1nnc(S)s1)c1ccccn1
InChIKey: ABEZJZDROHRGCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 238.3, ALogP 1.47, HBA 6, HBD 2, PSA 67.77, QED 0.61
Compound (SMILES): NS(=O)(=O)NO
InChIKey: FZTCJYJKHSXPEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 112.11, ALogP -1.83, HBA 3, HBD 3, PSA 92.42, QED 0.35
Compound (SMILES): CCCCCCCCCCNS(=O)(=O)NO
InChIKey: XPDNQZKXFDWIGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 252.38, ALogP 1.94, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): COCC(=O)Nc1cccnc1NCc1ccc(-c2ccccc2C(=O)OC)cc1
InChIKey: ZLYBATPQQQIGSX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 405.45, ALogP 3.73, HBA 6, HBD 2, PSA 89.55, QED 0.56
Compound (SMILES): Cc1c(OCCCCOc2ccc(CCC(=O)O)c(O)c2)ccc(C(=O)CC(C)C)c1O
InChIKey: LLWRMHCFDMBSRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 2449 nM (pChEMBL 5.610000133514404)
Descriptors: MW 444.52, ALogP 4.89, HBA 6, HBD 3, PSA 113.29, QED 0.3
Compound (SMILES): CC(=O)Oc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIKey: YAPWIIJGUPEETK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 294.31, ALogP 2.44, HBA 4, HBD 1, PSA 72.05, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIKey: SPNDWPWFOVQMEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 293.33, ALogP 2.47, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): COCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: YEDVUUAGCVKYCJ-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.28, ALogP 3.32, HBA 5, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): N#CCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: XTYXVKODEATOOO-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 367.27, ALogP 3.24, HBA 5, HBD 2, PSA 65.28, QED 0.79
Compound (SMILES): OCCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: HXHQENYKJFZYKN-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.28, ALogP 2.7, HBA 5, HBD 3, PSA 61.72, QED 0.67
Compound (SMILES): O=C(O)Cc1nc(-c2ccc(-c3ccc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)cc3Cl)o2)cs1
InChIKey: WOHKMPSQDBODSJ-XCVCLJGOSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 548.93, ALogP 6.9, HBA 6, HBD 2, PSA 101.66, QED 0.23
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(-c2ccccn2)s1
InChIKey: HMBGJHCWZLRYIN-DENIHFKCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 404.54, ALogP 3.64, HBA 5, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(I)s1
InChIKey: DMBSWJMVDSGAIT-RHSMWYFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 453.35, ALogP 3.18, HBA 4, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): O=C(O)c1ccccc1CNCC(O)c1cccc(C(F)(F)F)c1
InChIKey: JZHZVWQZPVAMGB-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.31, ALogP 3.23, HBA 3, HBD 3, PSA 69.56, QED 0.76
Compound (SMILES): OC(CNCc1ccccc1OCCN1CCOCC1)c1cc(Br)cs1
InChIKey: LNYWDHPWDZWQMF-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.39, ALogP 3.04, HBA 6, HBD 2, PSA 53.96, QED 0.63
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(N)=O)cc2)cc1
InChIKey: DVAKZOIIORDUJI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 375.39, ALogP 3.64, HBA 6, HBD 3, PSA 129.29, QED 0.5
Compound (SMILES): CCCCCCCCNC(=O)Oc1cccc(OC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIKey: ZGQSYSBXKXQQED-UHFFFAOYSA-N
Target: Acidic phospholipase A2 CM-I (SINGLE PROTEIN), Naja mossambica
UniProt: P00602
Assay: Inhibitory activity against phospholipase A2
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 535.68, ALogP 8.08, HBA 4, HBD 1, PSA 64.63, QED 0.08
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nc3ccc(C#N)c(C)n3c2n1
InChIKey: NVJBJWLAIKCGHY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 345.36, ALogP 3.23, HBA 7, HBD 1, PSA 96.33, QED 0.61
Compound (SMILES): COc1ccccc1CNCC(O)c1cccc(Br)c1
InChIKey: QMYGLCYUZLYDOR-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.23, ALogP 3.28, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): COc1ccccc1CNCC(O)c1cccc(C)c1
InChIKey: JDTCOQIKVQVSMR-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 271.36, ALogP 2.83, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): O=C1CCC(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: YQSZNYLPVBOGPO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.34, ALogP 2.31, HBA 4, HBD 1, PSA 83.13, QED 0.73
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)c1cccc(C(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YZYVVJVNDAWVKA-NCRNUEESSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 in MMPi assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 945.09, ALogP 5.07, HBA 12, HBD 6, PSA 250.08, QED 0.04
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3Cl)nc2c1
InChIKey: CPHXWODXBWGFBO-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.72, ALogP 5.79, HBA 4, HBD 2, PSA 92.43, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Cl)cc4Cl)c(F)c3)nc2c1
InChIKey: YHXOVCSLBSPDRZ-XBXARRHUSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 485.3, ALogP 6.22, HBA 4, HBD 2, PSA 92.43, QED 0.32
Compound (SMILES): CCC(C)c1nc2c(=O)n(Cc3cccc(OP(=O)(O)O)c3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIKey: CJAFFWBKYUSVOB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 519.5, ALogP 4.45, HBA 8, HBD 2, PSA 131.84, QED 0.3
Compound (SMILES): Cc1ccnc(NCc2ccc(-c3ccccc3C(=O)O)cc2)c1NC(=O)CC#N
InChIKey: FSPLHKMZNVFHFK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 400.44, ALogP 4.22, HBA 5, HBD 3, PSA 115.11, QED 0.55
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc(Cl)sc1Cl
InChIKey: IVDZZFZQSNMSMN-JZWVFAODSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamethasone
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 463.41, ALogP 6.86, HBA 4, HBD 1, PSA 38.05, QED 0.46
Compound (SMILES): C=CCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: ZBHDWQSXKZJWRC-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 368.3, ALogP 3.9, HBA 4, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): C=CCOc1ccccc1CNCC(O)c1cccc(C(F)(F)F)c1
InChIKey: GNHZVRWFWFYEBO-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 351.37, ALogP 4.09, HBA 3, HBD 2, PSA 41.49, QED 0.7
Compound (SMILES): OC(CNCc1ccccc1OCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: ONZHLZFZUVGRCW-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.43, ALogP 5.11, HBA 3, HBD 2, PSA 41.49, QED 0.55
Compound (SMILES): CNC(=O)CNC(=O)CCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: KIVGCURBFFRTJN-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 470.39, ALogP 1.96, HBA 6, HBD 4, PSA 99.69, QED 0.4
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(N(C)C)cc2)cc1
InChIKey: AICMELCBVMDBIX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.42, ALogP 4.21, HBA 6, HBD 1, PSA 77.41, QED 0.59
Compound (SMILES): COc1cccc(C(O)CNCc2ccccc2OCc2ccccc2)c1
InChIKey: PFCWNRPMXJHXDS-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 363.46, ALogP 4.1, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): OCc1cccc(C(O)CNCc2ccccc2OCc2ccccc2)c1
InChIKey: QPXGLRJFCBZQNF-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 363.46, ALogP 3.58, HBA 4, HBD 3, PSA 61.72, QED 0.54
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2cccc(NC(C)=O)c2)cc1
InChIKey: JLNOPXIXBUGAQJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.4, ALogP 4.11, HBA 6, HBD 2, PSA 103.27, QED 0.56
Compound (SMILES): CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(N[C@H](C)c2ccccc2)n1
InChIKey: HDXGJJFLFXFFHX-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 434.47, ALogP 4.87, HBA 7, HBD 1, PSA 82.18, QED 0.43
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)OC(C)(C)C)ccc2n1C(C)C
InChIKey: XTVSPIUKESGKMP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 472.57, ALogP 6.17, HBA 8, HBD 1, PSA 108.52, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4cccc(Br)c4)cc3F)nc2c1
InChIKey: FGDCGLYGGJFWOU-RMKNXTFCSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 495.3, ALogP 5.68, HBA 4, HBD 2, PSA 92.43, QED 0.34
Compound (SMILES): CC(C)CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1ccc2ccccc2c1
InChIKey: GAOAEFJXSDPDRH-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition constant towards human coagulation factor VII
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 423.56, ALogP 5.97, HBA 2, HBD 2, PSA 70.18, QED 0.28
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Br)c([N+](=O)[O-])c1
InChIKey: ZLVSSSHUMLPVPW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.23, ALogP 3.38, HBA 7, HBD 3, PSA 130.96, QED 0.46
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIKey: KOXXIOJJABCMDV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 451.49, ALogP 5.79, HBA 6, HBD 3, PSA 115.3, QED 0.31
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)cc1
InChIKey: FGZIONRFHVNRJB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.47, ALogP 6.95, HBA 6, HBD 3, PSA 115.3, QED 0.21
Compound (SMILES): O=CCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1
InChIKey: XXWLPWNCHXTDFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 391.36, ALogP 3.7, HBA 7, HBD 0, PSA 87.22, QED 0.47
Compound (SMILES): OC(CNCc1ccccc1OCc1cccnc1)c1cc(Br)cs1
InChIKey: ZAXUDCRARHWQBN-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.34, ALogP 4.31, HBA 5, HBD 2, PSA 54.38, QED 0.57
Compound (SMILES): OC(CNCc1ccccc1OCc1ccncc1)c1cc(Br)cs1
InChIKey: PLWAYQZVPNTNGS-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.34, ALogP 4.31, HBA 5, HBD 2, PSA 54.38, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H]1CCCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: SDWKGFZATWAOLK-LEOXJPRUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 436.55, ALogP 4.8, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CNC(=O)CNC(=O)CCCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: HUKQIZXJUZXWDP-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 484.42, ALogP 2.36, HBA 6, HBD 4, PSA 99.69, QED 0.35
Compound (SMILES): COCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: DXPDATNNRYIFMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 300.29, ALogP 2.91, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: QFJGHQXICGBKTL-GFAXYUDLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 440.58, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): COCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)ccc21
InChIKey: YSOJOINIAQPRFU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 487.58, ALogP 4.81, HBA 8, HBD 2, PSA 120.55, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(s2)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)cc1
InChIKey: BIPJVYPAHKNMIF-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 491.59, ALogP 3.34, HBA 6, HBD 1, PSA 93.36, QED 0.57
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Br)c(Cl)c1
InChIKey: MIFYZEJDKWECGY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.67, ALogP 4.12, HBA 5, HBD 3, PSA 87.82, QED 0.62
Compound (SMILES): CN(C)c1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1
InChIKey: IJYFQAUVWBRZIV-NHCUHLMSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 364.49, ALogP 2.58, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): Cc1nn(CC2CCCCC2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIKey: FQEVKKJDKBSGQW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 387.49, ALogP 4.3, HBA 6, HBD 0, PSA 65.08, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)cc1
InChIKey: ARXXWDJCEGVCKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 486.42, ALogP 5.13, HBA 6, HBD 1, PSA 64.85, QED 0.41
Compound (SMILES): CCCCCCCCNC(=O)Oc1cccc(OC(C)=O)c1
InChIKey: KPHRPXWRDLYOKQ-UHFFFAOYSA-N
Target: Acidic phospholipase A2 CM-I (SINGLE PROTEIN), Naja mossambica
UniProt: P00602
Assay: Inhibitory activity against phospholipase A2
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 307.39, ALogP 4.06, HBA 4, HBD 1, PSA 64.63, QED 0.42
Compound (SMILES): COc1ccc(-c2cc3c(N)ncnc3o2)cc1
InChIKey: DIJLFIHLUYAZCI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 241.25, ALogP 2.48, HBA 5, HBD 1, PSA 74.17, QED 0.75
Compound (SMILES): O=C1CCC(=O)N1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIKey: YXJULXMYNWRFRN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 333.35, ALogP 2.17, HBA 4, HBD 1, PSA 83.13, QED 0.74
Compound (SMILES): O=C1C=CC(=O)N1c1cccc(Cc2nnc(O)c3ccccc23)c1
InChIKey: OKOQVTWKOPFLQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 331.33, ALogP 2.36, HBA 5, HBD 1, PSA 83.39, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2ccc(C(=O)c3c(F)cccc3F)c(N)n2)cc1
InChIKey: WFBVMRMNIMMRCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.45, ALogP 3.17, HBA 6, HBD 2, PSA 105.39, QED 0.58
Compound (SMILES): COCCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: JBXMEISCCPUONA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 344.34, ALogP 2.93, HBA 6, HBD 0, PSA 66.49, QED 0.62
Compound (SMILES): O=C(Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1[O-])NCc1cc(Cl)ccc1-n1cnnn1
InChIKey: NVEFBOWXIYQHPY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 500.9, ALogP 2.41, HBA 8, HBD 2, PSA 124.56, QED 0.27
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C(C)C)ccc2n1C(C)C
InChIKey: IFFPKDDENHRQBS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.54, ALogP 5.42, HBA 7, HBD 1, PSA 99.29, QED 0.28
Compound (SMILES): CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccc(O)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: CGTIZPACPXMUHP-XMMPIXPASA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 491.6, ALogP 4.49, HBA 6, HBD 1, PSA 73.96, QED 0.41
Compound (SMILES): CCCCC(=O)Nc1cccnc1NCc1ccc(-c2ccccc2C(=O)OC)cc1
InChIKey: JILRJPMFUBNRBH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10, leu9-kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.51, ALogP 5.28, HBA 5, HBD 2, PSA 80.32, QED 0.46
Compound (SMILES): CNC(=O)c1ccccc1-c1ccc(CNc2nccc(C)c2NC(=O)CC(F)(F)F)cc1
InChIKey: CBZLVCMFXUKNPK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.47, ALogP 4.92, HBA 4, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): CCC[C@@H]1CN2C(=N1)N(CC)C(=O)c1nc(Cc3ccccc3)n(Cc3ccccc3)c12
InChIKey: CVIYFZZSMGEYCI-OAQYLSRUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.55, ALogP 4.34, HBA 5, HBD 0, PSA 53.73, QED 0.56
Compound (SMILES): O=C(Nc1cccc(Cc2nnc(O)c3ccccc23)c1)C(F)(F)F
InChIKey: FQUGYQMEXFENDI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.3, ALogP 3.43, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): CCOC(=O)Nc1cccc(Cc2nnc(O)c3ccccc23)c1
InChIKey: UIEUQVNKZJRRFZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 323.35, ALogP 3.49, HBA 5, HBD 2, PSA 84.34, QED 0.77
Compound (SMILES): CCCCCCCCNC(=O)Oc1cccc(OC(=O)Cc2ccccc2)c1
InChIKey: LDXUYOZCWQINJX-UHFFFAOYSA-N
Target: Acidic phospholipase A2 CM-I (SINGLE PROTEIN), Naja mossambica
UniProt: P00602
Assay: Inhibitory activity against phospholipase A2
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 383.49, ALogP 5.28, HBA 4, HBD 1, PSA 64.63, QED 0.33
Compound (SMILES): COc1ccc(-c2c(-c3ccc(Cl)c(Cl)c3)oc3ncnc(N)c23)cc1
InChIKey: WATYTGMUDRNMSO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 386.24, ALogP 5.45, HBA 5, HBD 1, PSA 74.17, QED 0.51
Compound (SMILES): COC(=O)c1[nH]c(C(=O)OC)c(-c2c[nH]c3ccc(O)cc23)c1-c1c[nH]c2ccccc12
InChIKey: SZBJDRXMLSSPCV-UHFFFAOYSA-N
Target: Transcription factor HES-1 (SINGLE PROTEIN), Mus musculus
UniProt: P35428
Assay: Inhibition of Cy3-labeled mouse recombinant Hes1 (3-281) dimer formation expressed in Escherichia coli by microplate-based assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 429.43, ALogP 4.59, HBA 5, HBD 4, PSA 120.2, QED 0.31