lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C(=C/c1nccc2c1[nH]c1ccccc12)\c1ccccc1
InChIKey: WUOUVVQREBRKTE-ZHACJKMWSA-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 270.34, ALogP 4.89, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIKey: DBRXOUCRJQVYJQ-CKNDUULBSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.61, ALogP 3.35, HBA 6, HBD 2, PSA 96.36, QED 0.49
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O
InChIKey: MTZBBNMLMNBNJL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.81, ALogP 2.56, HBA 4, HBD 3, PSA 109.49, QED 0.79
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4c(Cl)cccc43)cc1C2
InChIKey: BMUHTLJPRVHGBY-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.86, ALogP 1.64, HBA 5, HBD 3, PSA 116.3, QED 0.54
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: SMURNEUIYATOSV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.57, ALogP 5.23, HBA 5, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: BIPCJUYHEQBDLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 497.6, ALogP 5.54, HBA 5, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccoc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: XMOANMMSPJBNRJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.53, ALogP 4.83, HBA 6, HBD 2, PSA 106.59, QED 0.38
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccncc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: UFKREXXXYPUDAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 484.56, ALogP 4.63, HBA 6, HBD 2, PSA 106.34, QED 0.38
Compound (SMILES): Nc1nc2cc(Cl)ccc2o1
InChIKey: YGCODSQDUUUKIV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 168.58, ALogP 2.06, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4c(F)cccc43)cc1C2
InChIKey: NIKYCDHDKGOTMQ-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.4, ALogP 1.13, HBA 5, HBD 3, PSA 116.3, QED 0.55
Compound (SMILES): COc1cccc2c1[nH]c(=O)n2CC(=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)NC(=O)N1C
InChIKey: DGMFQFKGYGSDTA-JOCHJYFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 435.44, ALogP 1, HBA 6, HBD 3, PSA 125.53, QED 0.53
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4cc(Cl)ccc43)cc1C2
InChIKey: LBPUSFWOWZWBLY-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 439.86, ALogP 1.64, HBA 5, HBD 3, PSA 116.3, QED 0.54
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(N4CCOCC4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: HQQOFEIOQWARCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.58, ALogP 3.4, HBA 7, HBD 2, PSA 105.92, QED 0.5
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(N4CCCC4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: JPQLNXQUXRQYHE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.58, ALogP 4.17, HBA 6, HBD 2, PSA 96.69, QED 0.51
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(C)c(C)c1
InChIKey: RJGZDIPTAGBJQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 275.78, ALogP 4.47, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1cc(C(F)(F)F)ccc1Oc1ccc(C)cc1
InChIKey: VHTSIIQUFKEBDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 295.3, ALogP 4.53, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIKey: RDCUCMDUDZPOOV-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 514.68, ALogP 5.16, HBA 9, HBD 3, PSA 92.16, QED 0.28
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccccc3)nc21
InChIKey: KAFUZFJSHOPUIZ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 kinase (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.56, ALogP 5.75, HBA 7, HBD 2, PSA 76.89, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N[C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1
InChIKey: RMTYNAPTNBJHQI-LLDVTBCESA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.48, ALogP 2.17, HBA 4, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): Cc1c(O)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: OLCPVIMTGKFYJC-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.26, ALogP 2.69, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1ccc2c(c1)[nH]c(=O)n2CC(=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)NC(=O)N1C
InChIKey: XXORBJICMTTYQU-JOCHJYFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.44, ALogP 1, HBA 6, HBD 3, PSA 125.53, QED 0.53
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: RUEHEMMKOYGDGT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 296.2, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: FQEBOQLYHASAOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 300.16, ALogP 4.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: CPHHHCKJXRNBLC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 282.17, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CSc1ccc(Oc2ccccc2CN(C)C)cc1
InChIKey: OTZOXYLBDMECOK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 273.4, ALogP 4.26, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: SJMCNVUMRNUOKS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 477.47, ALogP 3.75, HBA 7, HBD 3, PSA 113.08, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F
InChIKey: CJXWCEYBQNLEOH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.47, ALogP 3.75, HBA 7, HBD 3, PSA 113.08, QED 0.5
Compound (SMILES): O=C(O)C1CCCCC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: CAVIJGGXNIURPI-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of biotinylated Gbeta1gamma2 (unknown origin)-mediated PLCbeta3 activation incubated for 16 hrs
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.36, ALogP 3.37, HBA 6, HBD 4, PSA 128.2, QED 0.4
Compound (SMILES): COP(=S)(OC)SCn1nnc2ccccc2c1=O
InChIKey: CJJOSEISRRTUQB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.33, ALogP 2, HBA 8, HBD 0, PSA 66.24, QED 0.78
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4ccc(F)cc43)cc1C2
InChIKey: NLSNTFJZLMLZCA-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.4, ALogP 1.13, HBA 5, HBD 3, PSA 116.3, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2C
InChIKey: VOVVNUWMTFITFY-XMMPIXPASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.5, ALogP 1.61, HBA 6, HBD 2, PSA 105.44, QED 0.6
Compound (SMILES): CC(c1ccccc1Oc1ccc(Cl)c(Cl)c1)N(C)C
InChIKey: QFDTVBGMNGXZGK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 310.22, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN(C)Cc1ccc(C(F)(F)F)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: AAQZZAVVFRIEOD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.19, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(C)c(C)c1
InChIKey: QXCZXBWYQMHJNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.32, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: SNAHQQBXZGIQLV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.49, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: NYZWASOCJLRCHC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 377.49, ALogP 3.86, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: STHKIPHGEDOZND-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.52, ALogP 4.34, HBA 5, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): CCCn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: DEFFFKJRIRMECG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 405.54, ALogP 4.73, HBA 5, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): CC(C)n1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: DXEARAZHGYNHJV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 405.54, ALogP 4.9, HBA 5, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): CCC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: OXGSPQPAZQTQCO-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human recombinant PDE11
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 444.92, ALogP 3.8, HBA 7, HBD 3, PSA 105.6, QED 0.46
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: G1/S-specific cyclin-E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin E/CDK2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): COC(=O)Cn1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2cc(C)cc(C)c21
InChIKey: DVWHBSJZSHVOSH-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 505.53, ALogP 1.25, HBA 8, HBD 2, PSA 131.74, QED 0.4
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2CC(N)=O
InChIKey: YDCLRNYEDRVZTL-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 490.52, ALogP 0.56, HBA 7, HBD 3, PSA 148.53, QED 0.45
Compound (SMILES): CNCc1ccc(C(F)(F)F)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ONXYECUKUIZIBT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.17, ALogP 5.52, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: KGEKHVCIFGADFG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 316.62, ALogP 5.16, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CNC(C)c1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: HYLYTRKKGFVHIE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 314.19, ALogP 5.21, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CNCc1ccc(F)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JRUPTUARQBYPIN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.16, ALogP 4.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNC(C)c1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: LWHZIZQQEKJCCP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 296.2, ALogP 5.07, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIKey: GEOPXFJNOXEGPU-HZPDHXFCSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 by PYK2-LI-COR cellular assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.5, ALogP 3.54, HBA 7, HBD 2, PSA 87.22, QED 0.71
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1Cc1ccccc1
InChIKey: YOQCIOKHHDUPPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 453.59, ALogP 5.37, HBA 5, HBD 0, PSA 47.36, QED 0.34
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1-c1ccccc1
InChIKey: MDGOMXLQCXHZJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 439.56, ALogP 5.31, HBA 5, HBD 0, PSA 47.36, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc2c1=O
InChIKey: PRPSMPHMELIHFQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2ccccc2c1=O
InChIKey: XNGZPZALQHQTNA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 389.5, ALogP 4, HBA 5, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: NRUKOCRGYNPUPR-QBPJDGROSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 656.66, ALogP 2.75, HBA 14, HBD 3, PSA 160.83, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc(Br)cc1
InChIKey: IYGLNQJEXFHQQP-WUXMJOGZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21 DE3 using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 337.22, ALogP 5.5, HBA 1, HBD 0, PSA 17.07, QED 0.46
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2CC(=O)N(C)C
InChIKey: BQHLHZHONFUTTC-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 518.57, ALogP 1.17, HBA 7, HBD 2, PSA 125.75, QED 0.49
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2CC(=O)O
InChIKey: HDLVSLDJWVDKIF-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 491.5, ALogP 1.16, HBA 7, HBD 3, PSA 142.74, QED 0.46
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2-c1ccccn1
InChIKey: LWULCMAYHDVXCU-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 510.55, ALogP 2.46, HBA 7, HBD 2, PSA 118.33, QED 0.41
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(CC(N)=O)c4ccccc43)cc1C2
InChIKey: LWPGIBBVQYJCSQ-HSZRJFAPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 462.47, ALogP -0.05, HBA 7, HBD 3, PSA 148.53, QED 0.45
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(Cl)cc1
InChIKey: PMXOUAJLQYBUOO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 265.71, ALogP 3.99, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNC(C)c1cc(F)ccc1Oc1ccc(Cl)cc1
InChIKey: WJHPAIHCWWZGFM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 279.74, ALogP 4.55, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Cc1ccc(Oc2ccc(Cl)c(Cl)c2)c(CN(C)C)c1
InChIKey: ARYNSJMHZVVGNH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 310.22, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CNCc1ccc(Br)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: WJQHBBMQIFJYHD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 361.07, ALogP 5.27, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CNCc1cc(Br)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: XKFGLVWDKDNTGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 361.07, ALogP 5.27, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CNCc1cc(OC)c(OC)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: XNKUKCFVELTTTO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 342.22, ALogP 4.52, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: CAUFYHKGKDJMQG-HZPDHXFCSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation by fluorescence polarization assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 458.51, ALogP 3.04, HBA 7, HBD 3, PSA 99.25, QED 0.59
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCCC4)CC3)cc2)nc2ccccc2c1=O
InChIKey: GHDVYRGWQMIMIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 403.53, ALogP 4.39, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): COc1cccc2nc(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)n(C)c(=O)c12
InChIKey: HVRHVFJBNXLKGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): COc1ccc2nc(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)n(C)c(=O)c2c1
InChIKey: AKNFPZICZLISBZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): COc1ccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc2c1
InChIKey: JHXXTCCXWRAEMQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): O=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIKey: JWWBRTLPEUWQCU-OQECSOMKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 494.59, ALogP 4.33, HBA 4, HBD 2, PSA 72.46, QED 0.5
Compound (SMILES): O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
InChIKey: OUPZKGBUJRBPGC-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.27, ALogP -2.63, HBA 9, HBD 0, PSA 103.59, QED 0.53
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12
InChIKey: BPEWUONYVDABNZ-DZBHQSCQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.59, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1
InChIKey: MALGARLLWBWYQV-GQCTYLIASA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 3.22, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(CCCC(N)=O)c4ccccc43)cc1C2
InChIKey: MWPKUIJGIOKDBJ-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 490.52, ALogP 0.73, HBA 7, HBD 3, PSA 148.53, QED 0.42
Compound (SMILES): COc1ccc(CN(C)C)c(Oc2ccc(Cl)c(Cl)c2)c1
InChIKey: BWBOBCUPLKYBOV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 326.22, ALogP 4.86, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CNCc1cc(C#N)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ZPJJDPPFWWSPPB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 307.18, ALogP 4.38, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): CNCc1cc(S(=O)(=O)NC)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: DDAOSNKKPKGLIN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 375.28, ALogP 3.41, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CNCc1cc(C)c(C)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: NPJYROQKHDJYRQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 310.22, ALogP 5.12, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: SVWCQZXWJWYSJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 325.2, ALogP 3.6, HBA 3, HBD 2, PSA 64.35, QED 0.88
Compound (SMILES): COc1cccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12
InChIKey: MUZZBBKURZZINE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): Cc1cccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12
InChIKey: FZAFEIPWODBIGS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.53, ALogP 4.3, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(Cl)cccc2c1=O
InChIKey: LMTYPQWFGWYHMH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.94, ALogP 4.65, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(C(F)(F)F)cccc2c1=O
InChIKey: RDPSEAZFXPEZMP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.5, ALogP 5.02, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F
InChIKey: OCUYCOQPRGFQEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00532
Assay: Inhibition of CDK1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 368.42, ALogP 3.47, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccccc2C1
InChIKey: JJJJNDXIYADPOU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 319.36, ALogP 3.27, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NKGPJODWTZCHGF-KQYNXXCUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.3, ALogP -1.27, HBA 9, HBD 4, PSA 113.52, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1
InChIKey: FMNQGVMNCNMWBE-LREOWRDNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21 DE3 using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 297.27, ALogP 3.22, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
InChIKey: LTTQKYMNTNISSZ-MWTRTKDXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Ellman's colorimetric method
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 438.52, ALogP 5.61, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): CN(C)C(=O)CCCn1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2ccccc21
InChIKey: YYWRTYIKIIRBJZ-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 518.57, ALogP 1.33, HBA 7, HBD 2, PSA 125.75, QED 0.46
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n4c5c(cccc53)NC(=O)C4)cc1C2
InChIKey: ZAMUDFHSMUEORA-HSZRJFAPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 460.45, ALogP 0.41, HBA 7, HBD 3, PSA 134.54, QED 0.49
Compound (SMILES): CN1C(=O)Cn2c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c3cccc1c32
InChIKey: LMYIFGVLYHCGLP-XMMPIXPASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 474.48, ALogP 0.44, HBA 7, HBD 2, PSA 125.75, QED 0.53
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n4c5c(cccc53)NC(=O)CCC4)cc1C2
InChIKey: KEAKEOFPVQMZEM-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 488.5, ALogP 1.19, HBA 7, HBD 3, PSA 134.54, QED 0.48
Compound (SMILES): CNCc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: VXVOMNFSZSXTSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 350.17, ALogP 5.52, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CNCc1cc(F)c(Cl)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: COWKMDDTQXILJL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 334.6, ALogP 5.3, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CNCc1ccc(OC)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: DKXDRPCDKRMICS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 312.2, ALogP 4.51, HBA 3, HBD 1, PSA 30.49, QED 0.88
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(Cl)c(F)c1
InChIKey: QLVUBIIDSKNVLZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 283.7, ALogP 4.13, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(F)c(Cl)c1
InChIKey: HJIWIMXZBPSSTO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 283.7, ALogP 4.13, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CNC(C)c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: FZIODVGUIQNDEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 364.19, ALogP 6.08, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): CNC(C)c1cc(C)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ALIKLTHFBZBJOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 310.22, ALogP 5.37, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(F)cccc2c1=O
InChIKey: QMDIXUJXXUMWBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.49, ALogP 4.14, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): COc1nccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12
InChIKey: FJPDUNSHNPHJFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 420.51, ALogP 3.4, HBA 7, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: LKQMULLPLYLIGW-JOCHJYFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.35, ALogP 4.09, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3c(F)cc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIKey: LGNRWEUQQPIDQM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.41, ALogP 3.47, HBA 6, HBD 2, PSA 98.94, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: MAHDYMLFMJRXOZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 313.3, ALogP 3.42, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: DPKHRWMGXRDLLO-SECBINFHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 327.33, ALogP 3.98, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CN1C(=O)CCCn2c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c3cccc1c32
InChIKey: YHBAXXSGIRBQNO-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 502.53, ALogP 1.22, HBA 7, HBD 2, PSA 125.75, QED 0.52
Compound (SMILES): Cn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: MNZSYDYUUQTJOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 4.56, HBA 5, HBD 2, PSA 93.45, QED 0.55
Compound (SMILES): CNC(C)c1ccc(OC)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: UDPHDSFZPAJMRT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 326.22, ALogP 5.07, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): CNCc1cc(F)c(OC)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: IBQGQTKTKQIZKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 330.19, ALogP 4.65, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CNCc1ccc(C(F)(F)F)cc1Oc1ccc(Cl)cc1
InChIKey: OJLXPNXGJXIUAY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 315.72, ALogP 4.87, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(C)cc1
InChIKey: VLILXOARRQRILJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 261.75, ALogP 4.16, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CCc1cc(Oc2ccc(F)cc2CNC)ccc1Cl
InChIKey: YPHRWQVQSQXYJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 293.77, ALogP 4.55, HBA 2, HBD 1, PSA 21.26, QED 0.87