lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: ZEERPTKETJJYHM-PPLJNSMQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 461.61, ALogP 3.02, HBA 6, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C.Cl.Cl
InChIKey: ODLFNFICONRURU-GJICFQLNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 479.6, ALogP 3.16, HBA 6, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccc(F)cc1.Cl.Cl
InChIKey: LPAHEXXZYWDDRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.63, ALogP 4.52, HBA 5, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)CNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C.Cl.Cl
InChIKey: ODLFNFICONRURU-IKXQUJFKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 479.6, ALogP 3.16, HBA 6, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCCn3ccnc3)c2c1)c1cccs1
InChIKey: VTXXRRKBMITMJG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 363.49, ALogP 4.42, HBA 5, HBD 1, PSA 61.13, QED 0.3
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C.Cl.Cl
InChIKey: HEJMMJXWOXRXAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 475.64, ALogP 4.06, HBA 6, HBD 1, PSA 62.63, QED 0.5
Compound (SMILES): Cc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1F.Cl.Cl.Cl.Cl
InChIKey: WVAPBKRVGSEBBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 520.44, ALogP 3.85, HBA 6, HBD 2, PSA 73.63, QED 0.5
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.Cl.Cl
InChIKey: VCZFGLQXQHGRMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 572.54, ALogP 5.15, HBA 7, HBD 1, PSA 71.86, QED 0.36
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIKey: KEZOYKSAZRTJCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 553.71, ALogP 4.39, HBA 7, HBD 2, PSA 82.86, QED 0.32
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1.Cl.Cl
InChIKey: OMWBMAVZKFUNAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 473.67, ALogP 4.69, HBA 5, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccccc3Cl)c2C)CC1.Cl.Cl.Cl.Cl
InChIKey: DRBJQVSARVVSFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 500.47, ALogP 5.05, HBA 5, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): COc1cc(OC)cc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)c1.Cl.Cl
InChIKey: RVFJTARJNASOQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 505.66, ALogP 4.07, HBA 7, HBD 1, PSA 71.86, QED 0.44
Compound (SMILES): Cc1c(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: ZXDXKRRJXWMGKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 564.52, ALogP 5.07, HBA 6, HBD 2, PSA 73.63, QED 0.31
Compound (SMILES): CCc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: HCAYKYREUQDJKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 486.45, ALogP 4.6, HBA 5, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: VXPNNEACONQTET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5HT1A receptor by competition binding assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 486.45, ALogP 4.74, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CN1CCCC1CCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: YWJUSXRUAHBENQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 352.51, ALogP 4.62, HBA 4, HBD 2, PSA 44.05, QED 0.52
Compound (SMILES): CN1CCC(c2c[nH]c3cc(NC(=N)c4cccs4)ccc23)C1.Cl.Cl
InChIKey: RTNBJOIWSBQDLZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.45, ALogP 4.09, HBA 3, HBD 3, PSA 54.91, QED 0.5
Compound (SMILES): CN1CCC(N2CCCc3cc(NC(=N)c4cccs4)ccc32)C1.Cl.Cl
InChIKey: JJTRXOXMWNXARO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 340.5, ALogP 3.64, HBA 4, HBD 2, PSA 42.36, QED 0.66
Compound (SMILES): CN1CCCC1CCN1C(=O)CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: ADUWWEWQQFEZGM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 382.53, ALogP 3.95, HBA 4, HBD 2, PSA 59.43, QED 0.61
Compound (SMILES): CN1CCC[C@@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-JPKZNVRTSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): Cc1ccc(C(=N)Nc2ccc3[nH]cc(C4=CCN(C)CC4)c3c2)s1.Cl.Cl
InChIKey: HXVBFOHCYXIURN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 350.49, ALogP 4.69, HBA 3, HBD 3, PSA 54.91, QED 0.47
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCCN2CCN1CCCC1)c1cccs1
InChIKey: IBWQPKCINVXCQS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl
InChIKey: NMJHWVVIKYOICD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 607.29, ALogP 10.57, HBA 4, HBD 2, PSA 49.84, QED 0.12
Compound (SMILES): CCN(C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: AAOAGEBZCSUMBQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential assessed as reduction in tail current amplitude by conventional patch clamp assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.51, ALogP 3.89, HBA 4, HBD 2, PSA 42.36, QED 0.62
Compound (SMILES): CN(CCO)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: HCGWQISCULIRKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential assessed as reduction in tail current amplitude by conventional patch clamp assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 358.51, ALogP 2.86, HBA 5, HBD 3, PSA 62.59, QED 0.53
Compound (SMILES): CNCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: UMQIAPGECARTGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential assessed as reduction in tail current amplitude by conventional patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.46, ALogP 3.16, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2C1CCNC1)c1cccs1
InChIKey: QROVMZITPYYMOP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential assessed as reduction in tail current amplitude by conventional patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc3c(CN4CCNCC4)cccc32)cc1.Cl.Cl
InChIKey: SJECABFDQOGBEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 369.49, ALogP 2.59, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): CN(C)CCN1CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDFZHBOJCKJPBI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human iNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 314.46, ALogP 3.11, HBA 4, HBD 2, PSA 42.36, QED 0.66
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(N)cc3)CC2)c2ccccc21.Cl.Cl
InChIKey: GQWVZJZTFLZZCU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.57, ALogP 3.88, HBA 5, HBD 2, PSA 76.18, QED 0.57
Compound (SMILES): Cl.Cl.N=C(N)Nc1ccc(CCc2csc(N)n2)cc1
InChIKey: SYCKLBKDGHMSEQ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 261.35, ALogP 1.82, HBA 4, HBD 4, PSA 100.81, QED 0.5
Compound (SMILES): Cl.Cl.O=C(C[C@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)Nc1ccccc1
InChIKey: QEAUYTUJIFQYCF-MATODEAGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 487.6, ALogP 2.7, HBA 6, HBD 4, PSA 94.06, QED 0.52
Compound (SMILES): Cl.Cl.Cl.O=c1c2ccc(Cl)cc2oc2c(CN3CCN(CCO)CC3)cccc12
InChIKey: UVTVRBDYRRAHHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 17420 nM (pChEMBL 4.760000228881836)
Descriptors: MW 372.85, ALogP 2.71, HBA 5, HBD 1, PSA 56.92, QED 0.71
Compound (SMILES): CN(C)c1ccc(Cc2ccc3c4c2-c2c(ccc(O)c2O)C[C@H]4N(C)CC3)cc1.Cl.Cl
InChIKey: VSWNNMCDPYPCNX-GHVWMZMZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation after 15 mins
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 400.52, ALogP 4.51, HBA 4, HBD 2, PSA 46.94, QED 0.64
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2C[C@@H]3C[C@@H]3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.Cl.Cl
InChIKey: ICQURLHLYXDWBU-LSKUBFBOSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of biotinyl-Smac from His-tagged human recombinant cIAP-1 BIR3 domain (250-350) after overnight incubation by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 537.71, ALogP 1.97, HBA 6, HBD 3, PSA 103.01, QED 0.49
Compound (SMILES): CCCn1c(CN2CCCC2)nc2ccccc21.Cl.Cl
InChIKey: JLOJXBYFPMYIGP-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.35, ALogP 3.04, HBA 3, HBD 0, PSA 21.06, QED 0.82
Compound (SMILES): Cl.Cl.Cl.Clc1ccccc1Cn1c(CN2CCCC2)nc2ccccc21
InChIKey: IPZKHSDIOBKGFS-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cl.Cl.c1ccc2c(c1)nc(CN1CCCC1)n2CC1CCCCC1
InChIKey: QKHLPDAJQCLRKV-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.45, ALogP 4.21, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CCNCCc3ccc(F)cc3)cc2n1
InChIKey: CHJAESJBCVRRSZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.39, ALogP 3.33, HBA 3, HBD 2, PSA 50.94, QED 0.69
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CNCCCc3cccc(F)c3)cc2n1
InChIKey: YHGDIMGUWYVEDP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 309.39, ALogP 3.68, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CCNCc3cccc(F)c3)cc2n1
InChIKey: ZPEVURWWUWZLSM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 295.36, ALogP 3.29, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): Cc1c(O)c(Cc2cccnc2)c2sc(N)nc2c1C.Cl.Cl
InChIKey: TYZYVNMXCYNXTG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.37, ALogP 3.19, HBA 5, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.Cl.Cl
InChIKey: VPFZRKROGWJNTP-KUSCCAPHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration for 50% inhibition of human melanocortin-4 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1
InChIKey: QVZFZRUFDHPYPT-FGBVKBMJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 471.47, ALogP 4.14, HBA 9, HBD 1, PSA 132.21, QED 0.24
Compound (SMILES): Cl.Cl.c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: ININBCMMZWMIOQ-BUQWBUBUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Cl.Cl.c1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1
InChIKey: NWFUALMAJPZLQX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 250.34, ALogP 3.36, HBA 2, HBD 1, PSA 24.92, QED 0.88
Compound (SMILES): Cl.Cl.Fc1cccc(-c2cncc(C3CC4CCC3N4)c2)c1
InChIKey: CWVGLTYEARRNLD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): Cl.Cl.Oc1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: PIMOICSETZXOCN-DRJPZDRJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 205.26, ALogP 0.44, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CC2.Cl.Cl
InChIKey: IBUANDWSNWOQIC-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1cccc(-c2cncc(C3CC4CCC3N4)c2)c1
InChIKey: XCIPVASYBHDOHJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 295.34, ALogP 3.26, HBA 4, HBD 1, PSA 68.06, QED 0.7
Compound (SMILES): COc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.Cl.Cl
InChIKey: SVJQHYYJQQYSHU-BUQWBUBUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 219.29, ALogP 0.75, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): CCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.Cl.Cl
InChIKey: LRLQDAYWQUHFDQ-HVNHDPPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 233.31, ALogP 1.14, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): O=C(/C(=N/Nc1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Br)cc1
InChIKey: UWSJONFPLPIHFT-XKZIYDEJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 444.16, ALogP 4.14, HBA 6, HBD 1, PSA 101.67, QED 0.24
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)N/N=C/c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: CPBAGQYTZMKBCP-RWPZCVJISA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 575.04, ALogP 4.7, HBA 8, HBD 1, PSA 140.44, QED 0.2
Compound (SMILES): CCCc1noc2c1/C(=N\O)CCC2
InChIKey: VHGZNFIFFJMVTP-XFFZJAGNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 194.23, ALogP 2.14, HBA 4, HBD 1, PSA 58.62, QED 0.58
Compound (SMILES): COc1ccc(Br)cc1/C=N/NC(=O)c1cc(Br)ccc1O
InChIKey: GZEHRVQLBYFJGA-QGMBQPNBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.08, ALogP 3.69, HBA 4, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): COc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(OC)c1OC
InChIKey: NFDFOGXGKSCYTI-QPJQQBGISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.76, ALogP 4.23, HBA 6, HBD 1, PSA 64.97, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: UXUDQKRPOSGESN-ZBJSNUHESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.48, ALogP 2.92, HBA 10, HBD 1, PSA 129.95, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2cccc(O)c2)CC1
InChIKey: TUMWRGAABYOSEC-XMHGGMMESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.39, ALogP 2.56, HBA 5, HBD 1, PSA 48.3, QED 0.88
Compound (SMILES): COc1ccc(/C=N/CCCN2CCOCC2)cc1
InChIKey: JNHMOIOBCVLGHX-DTQAZKPQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.35, ALogP 1.84, HBA 4, HBD 0, PSA 34.06, QED 0.58
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/O)c(N3CCCC3)nc12
InChIKey: LKRHOXPBXRMLQW-OQLLNIDSSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 272.31, ALogP 1.41, HBA 6, HBD 1, PSA 70.2, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N/N=C2/SCC(=O)N2Cc2ccc3c(c2)OCO3)cc1OC
InChIKey: SXVVQRWRAXZCBQ-LSDHQDQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.45, ALogP 2.21, HBA 8, HBD 1, PSA 98.69, QED 0.7
Compound (SMILES): CO/N=C(/CS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIKey: HMDFGZHNDLMADT-ZCXUNETKSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.41, ALogP 2.83, HBA 5, HBD 0, PSA 64.96, QED 0.6
Compound (SMILES): COc1ccc(N=C(C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1Cl.I
InChIKey: BYAAEQJJWKZBFR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.36, ALogP 3.96, HBA 4, HBD 1, PSA 71, QED 0.53
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccncc1
InChIKey: NFZHWZFMXUIYCX-RQZCQDPDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.37, ALogP 2.2, HBA 5, HBD 2, PSA 83.03, QED 0.43
Compound (SMILES): COc1cccc(/C=N/NC(=O)CO/N=C(\C)c2cccs2)c1OC
InChIKey: WWYRIHRQIOINLV-VSLWDWNJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 361.42, ALogP 2.66, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(OCC)cc2)cc1
InChIKey: VCAAJAQNRPDMCW-ZMOGYAJESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.47, ALogP 2.46, HBA 11, HBD 2, PSA 155.57, QED 0.28
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: ZUOGWZCLQRDDOA-FYJGNVAPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.38, ALogP 3.93, HBA 4, HBD 1, PSA 63.83, QED 0.55
Compound (SMILES): O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1C(=O)O
InChIKey: GRPDYFNYAAZTNC-WGOQTCKBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.98, ALogP 3.42, HBA 5, HBD 2, PSA 116.14, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: GNQXMRFOLRGUFW-CPNJWEJPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3765 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.37, ALogP 2.2, HBA 6, HBD 1, PSA 97.07, QED 0.5
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)s1
InChIKey: IVPHQVUHKLBEPC-OMCISZLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.4, ALogP 1.49, HBA 10, HBD 2, PSA 137.11, QED 0.52
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)s1
InChIKey: VJJLDYZCOFQUOY-UDWIEESQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.43, ALogP 2.28, HBA 6, HBD 1, PSA 82.08, QED 0.5
Compound (SMILES): Cc1ccc(/C=N/Nc2nnc(Cc3ccccc3)c(O)n2)o1
InChIKey: BRNILPALSNSGKI-LICLKQGHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.33, ALogP 2.52, HBA 7, HBD 2, PSA 96.43, QED 0.56
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N/N=C/c2ccoc2)c2ccccc2n1
InChIKey: CVYDSLQJASMRCV-YDZHTSKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.4, ALogP 4.27, HBA 5, HBD 1, PSA 76.72, QED 0.42
Compound (SMILES): Cc1nc(C)c(CC(=O)N/N=C/c2ccc(O)cc2)c(O)n1
InChIKey: RJWAHTZLXVLMQI-LZYBPNLTSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2166 nM (pChEMBL 5.659999847412109)
Descriptors: MW 300.32, ALogP 1.2, HBA 6, HBD 3, PSA 107.7, QED 0.58
Compound (SMILES): C(/C=C/c1ccccc1)=N/N1CCN(c2ccccc2)CC1
InChIKey: DRZKQZGSCHQABC-WAYKPHQQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 291.4, ALogP 3.51, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(/C=N/O)nc1
InChIKey: KNLSOQAYEJEXFE-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.28, ALogP 1.82, HBA 4, HBD 2, PSA 74.58, QED 0.5
Compound (SMILES): Brc1csc(/C=N/Nc2nc3ccccc3s2)c1
InChIKey: GZQZQOQJDQFUNS-MKMNVTDBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.26, ALogP 4.57, HBA 5, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1cccs1
InChIKey: JODBYNRHXKIANW-FXBPSFAMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.83, ALogP 4.2, HBA 3, HBD 0, PSA 45.03, QED 0.77
Compound (SMILES): O=C(N/N=C/c1ccccc1F)NC1CCCCC1
InChIKey: YNYUIXAXYKCALF-MHWRWJLKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 263.32, ALogP 2.79, HBA 2, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): Brc1ccc(-n2cccc2/C=N/n2cnnc2)cc1
InChIKey: QKLARDNUOGWASM-CAOOACKPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.16, ALogP 2.71, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1csc2ccccc12
InChIKey: TVTKCKQIKRKXHQ-RQZCQDPDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.35, ALogP 3.37, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12
InChIKey: DEECNXKKAFXSQE-FNLIOREZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 584.48, ALogP -2.93, HBA 16, HBD 10, PSA 269.43, QED 0.13
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1O
InChIKey: LFHHKSCBFQDXTK-SRZZPIQSSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.48, ALogP 1.14, HBA 7, HBD 3, PSA 132.19, QED 0.48
Compound (SMILES): CCOc1ccc2c(c1)s/c(=N/C(=O)C1CC1)n2C
InChIKey: UWCPRTURBNLNFZ-CCEZHUSRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.36, ALogP 2.48, HBA 4, HBD 0, PSA 43.59, QED 0.86
Compound (SMILES): CCOc1cc(Br)c(Br)c(/C=N/c2ccc(NC(C)=O)cc2)c1O
InChIKey: YDFUFFJFCBJFJC-AWQFTUOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.13, ALogP 5.02, HBA 4, HBD 2, PSA 70.92, QED 0.62
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(OC)ccc21
InChIKey: XLPOQHMWICJKLJ-DQRAZIAOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.48, ALogP 2.65, HBA 9, HBD 0, PSA 97.58, QED 0.51
Compound (SMILES): Cc1ccc(CN(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RZJNALFFKQFREG-OEAKJJBVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.51, ALogP 3.24, HBA 5, HBD 1, PSA 91.98, QED 0.44
Compound (SMILES): CC(NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1)C(=O)O
InChIKey: ABZMWNNRUYYZII-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.47, ALogP 2.34, HBA 6, HBD 2, PSA 120.85, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(Nc3ccccc3)nc(N3CCCCC3)n1)OCO2
InChIKey: OGQPLMDCHSJQMU-YDZHTSKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.47, ALogP 3.69, HBA 11, HBD 2, PSA 139.93, QED 0.3
Compound (SMILES): C/C(=N\Nc1cccc(Cl)c1)c1ccc(-n2ccnc2)cc1
InChIKey: HLMZHKZGHOWATD-DEDYPNTBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.79, ALogP 4.36, HBA 4, HBD 1, PSA 42.21, QED 0.57
Compound (SMILES): CN(C)/C=N/c1sccc1C(N)=O
InChIKey: GLFMMHZPLYCXFA-BJMVGYQFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 197.26, ALogP 1.07, HBA 3, HBD 1, PSA 58.69, QED 0.58
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(Br)cc2)c1/C=N/O
InChIKey: GVNDVVSIEJLWCX-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.3, ALogP 4.38, HBA 7, HBD 1, PSA 76.71, QED 0.28
Compound (SMILES): COc1cccc(/N=C2\SC(C(=O)Nc3ccccc3F)CC(=O)N2C)c1
InChIKey: WGWDBMPSDCGWMQ-VZCXRCSSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.44, ALogP 3.42, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): COc1cc(/C=N\NC(=O)CN2CCOCC2)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIKey: KELSSONNCZWWTD-QFEZKATASA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 454.53, ALogP 2.11, HBA 7, HBD 2, PSA 101.49, QED 0.44
Compound (SMILES): CN(C)/N=C/C=C1\CCC/C(=C/c2cccs2)C1=O
InChIKey: LITBGXNPIKNKFL-SYDZBCMKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.39, ALogP 3.36, HBA 4, HBD 0, PSA 32.67, QED 0.48
Compound (SMILES): CC(C)/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: HOCZIUOPFFVKDY-AWNIVKPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.32, ALogP 0.02, HBA 8, HBD 1, PSA 86.21, QED 0.63
Compound (SMILES): C/C(=N\N=c1/scc(C)n1Cc1ccco1)c1cccc([N+](=O)[O-])c1
InChIKey: OOOAOSOQBGACQF-WOZMVSLESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.41, ALogP 3.73, HBA 7, HBD 0, PSA 85.93, QED 0.4