lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(c2ccccc2)=C(C(=O)OCCc2cccc3ccccc23)C1
InChIKey: KPAAMRKQCRIZJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.48, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CN1CCC(c2ccccc2F)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: MWFQIDNMZVEVKH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 381.45, ALogP 3.64, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3cccc(F)c3)CCN(C)C2)cc1OC
InChIKey: FWYPQEHHZLGOPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 399.46, ALogP 3.72, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): CN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: WEVVZJGQIWKFOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.46, ALogP 3.5, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: NVTIISFGYLGRFE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 377.48, ALogP 3.89, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCc2ccc(OC)cc2)C1
InChIKey: ZQHWFHCBXAHFCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 379.5, ALogP 4.35, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): C#CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: HHHVDWVNPMQYAK-SFYZADRCSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 256.26, ALogP -0.98, HBA 4, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)Nc1ccccc1)C(=O)O)C(=O)O
InChIKey: XNKGBYZPORNNFG-KOLCDFICSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 56200 nM (pChEMBL 4.25)
Descriptors: MW 294.31, ALogP 0.91, HBA 4, HBD 4, PSA 129.72, QED 0.56
Compound (SMILES): CN(C)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: FIIQKOKSTDBCFV-RQJHMYQMSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 246.26, ALogP -0.64, HBA 4, HBD 3, PSA 120.93, QED 0.55
Compound (SMILES): CCN(CC)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: ZGOACODHVDVPFP-BDAKNGLRSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 0.14, HBA 4, HBD 3, PSA 120.93, QED 0.55
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)N1CCCCC1)C(=O)O)C(=O)O
InChIKey: SQAQCKBLWJVQAX-ZJUUUORDSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 71100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 286.33, ALogP 0.28, HBA 4, HBD 3, PSA 120.93, QED 0.62
Compound (SMILES): CC(C)(C)ONC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: ZVLQXZKBRAEEDB-SFYZADRCSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 290.32, ALogP 0.12, HBA 5, HBD 4, PSA 138.95, QED 0.47
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NOCc1ccccc1)C(=O)O)C(=O)O
InChIKey: ZKSKFGAGRKUTPH-NEPJUHHUSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.33, ALogP 0.52, HBA 5, HBD 4, PSA 138.95, QED 0.46
Compound (SMILES): CN(O)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: YWTXUGAXXGHUOR-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 248.24, ALogP -0.88, HBA 5, HBD 4, PSA 141.16, QED 0.34
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: CYNWXFDDCZREMK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 427.57, ALogP 5.8, HBA 4, HBD 2, PSA 67.48, QED 0.35
Compound (SMILES): Nc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1
InChIKey: ZGHTVVBYVVYAHB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.59, ALogP 5.85, HBA 4, HBD 2, PSA 67.48, QED 0.27
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(OC)cc4)ccc2c13
InChIKey: BNTOBHKNATVJRV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.53, ALogP 5.44, HBA 4, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(OC)cc4)ccc2c13
InChIKey: KAVJRUFVDNKWQL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 442.58, ALogP 6.22, HBA 4, HBD 1, PSA 50.69, QED 0.4
Compound (SMILES): O=C1N=C2C(=C1NCCCc1ccccc1)c1ccc(Sc3ccc(OO)cc3)c3cccc2c13
InChIKey: OHUMWVDIZFUPRC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 478.57, ALogP 6.12, HBA 5, HBD 2, PSA 70.92, QED 0.18
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Oc4ccc(C(C)C)cc4)ccc2c13
InChIKey: RRAOKGXYLVNIAW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.52, ALogP 6.2, HBA 3, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Oc4ccc(C(C)C)cc4)ccc2c13
InChIKey: XWZAPHLZFDMUHL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 50.69, QED 0.37
Compound (SMILES): CC(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1
InChIKey: UQGNXYDWNJQPQF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 472.59, ALogP 7.03, HBA 3, HBD 1, PSA 50.69, QED 0.28
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: VWXKRYCZXIHSPX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.51, ALogP 3.84, HBA 4, HBD 1, PSA 44.7, QED 0.8
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: WIAHPNNINQUXBH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.57, ALogP 4.62, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): O=C1N=C2C(=C1NCCCc1ccccc1)c1ccc(N3CCSCC3)c3cccc2c13
InChIKey: UIMDYSCARYVYQT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.58, ALogP 4.67, HBA 4, HBD 1, PSA 44.7, QED 0.57
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: SGWMAESMAPTEEP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.52, ALogP 5.02, HBA 4, HBD 2, PSA 67.48, QED 0.45
Compound (SMILES): COc1ccccc1OCCNC[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-QHCPKHFHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): c1ccc(OCCNCC2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: ZCYQPTKLMLTYQD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): c1ccc(OCCNC[C@H]2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: ZCYQPTKLMLTYQD-DEOSSOPVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DLYCRJBHFXFNNZ-HPBYZVIZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): C[C@H](CCOc1cccnc1)N(C)C
InChIKey: CJOVRHGBQYDTNU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 194.28, ALogP 1.8, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): C[C@H](CCOn1cccn1)N(C)C
InChIKey: GBAFYHSHUNTLNB-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 183.25, ALogP 0.65, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): C[C@H](CCOc1nc(Br)cn1C)N(C)C
InChIKey: BLXVYQSFONFXJI-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 276.18, ALogP 1.9, HBA 4, HBD 0, PSA 30.29, QED 0.82
Compound (SMILES): Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1
InChIKey: CTHZDJIEURVZQA-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 211.31, ALogP 1.45, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells after 30 mins by FLIPR membrane potential blue assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOc1nccs1)N(C)C
InChIKey: YQLLVKHAIUKIIW-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 200.31, ALogP 1.86, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): C[C@H](CCOc1cnccn1)N(C)C
InChIKey: RQNVFRQAQKESBK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 195.27, ALogP 1.2, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human 3:2 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1
InChIKey: PYWVMKQJDLHKMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HEK293 after 1 hr
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2cccnc12
InChIKey: ZQUOAIISQYYMQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 after 1 hr
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1
InChIKey: AROYESYOAIFFDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HEK293 after 1 hr
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cncc2ccccc12
InChIKey: HNYKNGYYMXLUFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HEK293 after 1 hr
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(Cl)cc2c1
InChIKey: IJOWGZZHIHYYGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 after 1 hr
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 513.88, ALogP 4.69, HBA 5, HBD 1, PSA 65.54, QED 0.46
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ncccc2c1
InChIKey: UNXSKPWKGQDDCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 after 1 hr
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.43, ALogP 4.03, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) in presence of ATP
Measurement: IC50 = 15020 nM (pChEMBL 4.820000171661377)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) in presence of ATP
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) in presence of ATP
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NNc1ccccc1)C(=O)O)C(=O)O
InChIKey: VJGPPVUHQVJHJM-KOLCDFICSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 309.32, ALogP 0.41, HBA 5, HBD 5, PSA 141.75, QED 0.42
Compound (SMILES): N[C@@H](C[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIKey: FOWLPLJQDVNWOP-NEPJUHHUSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.33, ALogP 0.81, HBA 5, HBD 4, PSA 138.95, QED 0.53
Compound (SMILES): N#CCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: LBUMBNGDQWIQCM-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 200.19, ALogP -0.21, HBA 4, HBD 3, PSA 124.41, QED 0.54
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NO)C(=O)O)C(=O)O
InChIKey: VMZWGONYFYNQHE-UHNVWZDZSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 56500 nM (pChEMBL 4.25)
Descriptors: MW 234.21, ALogP -1.23, HBA 5, HBD 5, PSA 149.95, QED 0.27
Compound (SMILES): NCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: APZMCUMLPRUVCO-RITPCOANSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGlu2 receptor expressed in HEK293 cells by [35S]GTP-gamma binding assay
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 204.23, ALogP -0.77, HBA 4, HBD 4, PSA 126.64, QED 0.43
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1
InChIKey: QLYYCUQQWPWCAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HEK293 after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.43, ALogP 4.03, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1
InChIKey: UZRQUYOHSFAJFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HEK293 after 1 hr
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(Cl)cc2c1
InChIKey: WNGWFFRYQWCYAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 after 1 hr
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 527.91, ALogP 5.08, HBA 5, HBD 1, PSA 65.54, QED 0.41
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ncccc2c1
InChIKey: QBOUKBSEZKCZOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 after 1 hr
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): COc1ccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIKey: HBGOJLPUGWUXFV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: GDFPOIHRMVYESO-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity P2X1 receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation pre-incubated for 30 mins before ADP stimulation by aggregometry
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.23, ALogP 4.98, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: YBMQJGHRUVZVEV-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity P2X1 receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation pre-incubated for 30 mins before ADP stimulation by aggregometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.73, ALogP 4.88, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIKey: XJZGVGGXZKPYHH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 376.44, ALogP 3.69, HBA 5, HBD 2, PSA 97.97, QED 0.57
Compound (SMILES): CCNCc1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1
InChIKey: PMOYHZUHMRBKJN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 351.84, ALogP 4.02, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: LZRGPVBUCASWQB-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.88, ALogP 3.74, HBA 6, HBD 0, PSA 55.55, QED 0.53
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1
InChIKey: JHNQIJOFPJQWJX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at room temperature, transferred to 4% paraformaldehyde (PFA) and gently shaken for 30 min, then washed twice again in PBS. The cardiomyocyte suspension was next transferred to 0.8 cm2 wells, each coated with 8 μg laminin (Invitrogen), and incubated at 37° C. for 2 h. PBS was replaced by 0.1% Triton X100 in PBS, and incubated for 10 min at 37° C. Proximity ligation assay was then performed with the Duolink II proprietary system (Olink Bioscience, Uppsala, Sweden), according to the manufacturer's protocol (Soderberg, O., et al., Direct observation of individual endogenous protein complexes in situ by proximity ligation. Nat Methods, 2006. 3(12): 995-1000).Cardiomyocytes were scanned on a Zeiss LSM 710 confocal microscope (excitation 543 nm HeNe laser, through a MBS 488/543 dichroic mirror, emission collected at 565-589 nm). ImageJ 1.44p software (http://imagej.nih.gov/ij) was used for analysis of single-cell intracellular fluorescence intensity by measuring whole cell mean gray value. Results were corrected for background fluorescence signal.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 365.82, ALogP 3.66, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: VIZLOCIWSKXQJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Positive allosteric modulation of human muscarinic M3 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.8, ALogP 3.04, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1
InChIKey: QIXIXNQUZZMYMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.35, ALogP 3.52, HBA 4, HBD 1, PSA 58.36, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: JXGIYKRRPGCLFV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.55, ALogP 5.27, HBA 4, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: JXGIYKRRPGCLFV-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal full length SARS-CoV-2 Main protease using Thr-Ser-Ala-Val-Leu-Gln-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 433.55, ALogP 5.27, HBA 4, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-c3cccc(OC)c3)n2)c1
InChIKey: WMZQATIJDWATFY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK-293 cells
Measurement: Ki = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 349.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit D816V mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit D816V mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit D816V mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: LEVUGJCIFKFWLI-ZMOGYAJESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 536.16, ALogP 4.38, HBA 4, HBD 2, PSA 78.76, QED 0.28
Compound (SMILES): C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: GKDCYDHTHCBRLI-RCCKNPSSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.86, ALogP 3.79, HBA 5, HBD 0, PSA 61.98, QED 0.45
Compound (SMILES): Cn1cccc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: VVDWLSQEGZBOBU-NBVRZTHBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.39, ALogP 2.18, HBA 4, HBD 0, PSA 23.77, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: FOHZDTKASOAAHR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.45, ALogP 5.02, HBA 2, HBD 1, PSA 45.33, QED 0.67
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: DSQDJFIPMKAAEA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 368.44, ALogP 5.39, HBA 2, HBD 1, PSA 45.33, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: SGMQGHSYVKSXJX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.46, ALogP 5.06, HBA 1, HBD 2, PSA 48.13, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: ZIYQEALFXCILIA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.35, ALogP 4.78, HBA 1, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIKey: AADBLBDNKSDEHY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 4.73, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: OQHBZCPDRBRRLQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 384.44, ALogP 5.1, HBA 3, HBD 2, PSA 65.56, QED 0.51
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ALVQMTIPUHDWOV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 5.1, HBA 3, HBD 2, PSA 65.56, QED 0.51
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)c1
InChIKey: SQFKPPTZMUHVSM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 4.76, HBA 2, HBD 3, PSA 68.36, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: DABLVTLMMGZULL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 4.48, HBA 2, HBD 3, PSA 68.36, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: KMBADDOSUZGLRW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 4.48, HBA 2, HBD 3, PSA 68.36, QED 0.59
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ROTOWNTYVRPDBF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.45, ALogP 5.13, HBA 2, HBD 3, PSA 68.36, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ACXFNIABNDSHLJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.45, ALogP 5.13, HBA 2, HBD 3, PSA 68.36, QED 0.45
Compound (SMILES): CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: CDZHAJPWVCHDAO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.49, ALogP 5.32, HBA 2, HBD 3, PSA 68.36, QED 0.54
Compound (SMILES): CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: NMPUQWLHCXWBAB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.38, ALogP 5.04, HBA 2, HBD 3, PSA 68.36, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIKey: NTWYHWVQCWADJS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 4.37, HBA 2, HBD 2, PSA 56.33, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: IJNSBNQHKKYWOY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.44, ALogP 4.74, HBA 2, HBD 2, PSA 56.33, QED 0.54
Compound (SMILES): O=C(Cc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: JKCWMHBVCJOUKA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.46, ALogP 4.67, HBA 2, HBD 2, PSA 56.33, QED 0.54
Compound (SMILES): CC(C)(C)c1cccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)c1
InChIKey: IFYAMRAHDMRWCG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 364.45, ALogP 4.73, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N
Target: Cyclic AMP-responsive element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16220
Assay: Selectivity interaction (TOPFLASH reporter assay) EUB0000116c CREB1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.64, ALogP 4.27, HBA 4, HBD 2, PSA 93.19, QED 0.38
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: ZLZJYPLAARWUEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 448.96, ALogP 4.37, HBA 7, HBD 1, PSA 77.31, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: BAKKPDUWEXRTIN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorescence assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 280.32, ALogP 1.72, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)NOCCCCCC(=O)NO)cc1C
InChIKey: XBQPEXDCROFSOE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorescence assay
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: VRYZCEONIWEUAV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorescence assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSRC (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: UFUGKBGESCNADR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 435.51, ALogP 3.04, HBA 9, HBD 2, PSA 116.06, QED 0.63
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: CSSKMDOTUWJHLE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.46, ALogP 4.96, HBA 8, HBD 2, PSA 105.87, QED 0.35
Compound (SMILES): COc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): NC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-SECBINFHSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of N-terminal TEV cleavage site-fused hexa-His-tagged human SIRT3 (118 to 399 residues) expressed in Escherichia coli BL21 (DE3) using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 29180 nM (pChEMBL 4.539999961853027)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41