lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(OC)cc1
InChIKey: DZNXKLVMYAJGMR-OFNKIYASSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-Mes-ADP from human recombinant P2Y1 receptor expressed in human U20S cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.5, ALogP 5.68, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccncc3)no2)s1)C(F)(F)F
InChIKey: LMQNGVNXXKVSAT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 325.27, ALogP 3.61, HBA 6, HBD 0, PSA 68.88, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2nc(Cc3cccs3)no2)s1)C(F)(F)F
InChIKey: AVTYXXHFKLUIQU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 344.34, ALogP 4.2, HBA 6, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): O=C(Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1)N1CCCC1
InChIKey: TYVAUJDHKZVDDN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.33, ALogP 2.71, HBA 6, HBD 0, PSA 76.3, QED 0.78
Compound (SMILES): O=C1COc2ccccc2N1Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: ASCINMAZWGAFOZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 409.35, ALogP 3.47, HBA 7, HBD 0, PSA 85.53, QED 0.61
Compound (SMILES): O=C(c1ccc(-c2nc(COc3ccc(-c4nnco4)cc3)no2)s1)C(F)(F)F
InChIKey: JVTOOESMFVITDU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 422.34, ALogP 4.17, HBA 9, HBD 0, PSA 104.14, QED 0.43
Compound (SMILES): O=c1[nH]cnc2[nH]c(-c3ccnc(/C=C/c4ccc(CN5CCOCC5)cc4)c3)cc12
InChIKey: AWZFCQRICMFIES-AATRIKPKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of Alk
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 3.32, HBA 5, HBD 2, PSA 86.9, QED 0.52
Compound (SMILES): CN(C)CCOc1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1
InChIKey: RLAJOHAIIACFAM-ZZXKWVIFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of Alk
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 401.47, ALogP 3.42, HBA 5, HBD 2, PSA 86.9, QED 0.5
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(CCN3CCOCC3)n2)ccc1OC(C)(C)C(=O)O
InChIKey: DXXVQQWYZBGCPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 562.71, ALogP 4.66, HBA 7, HBD 2, PSA 105.92, QED 0.37
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(Cc3ccccc3)n2)ccc1OC(C)(C)C(=O)O
InChIKey: POJKJAGKSKBXAQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.68, ALogP 6.38, HBA 5, HBD 2, PSA 93.45, QED 0.26
Compound (SMILES): CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(OC)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: RRZTUCGMIFUIDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 493.6, ALogP 5.05, HBA 6, HBD 2, PSA 102.68, QED 0.43
Compound (SMILES): CNCC[C@H](c1ccccc1)n1c(=O)n(C2CC2)c2ccccc21
InChIKey: LXKDYSGDYBBTJV-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 4565 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.42, ALogP 3.34, HBA 4, HBD 1, PSA 38.96, QED 0.76
Compound (SMILES): CCCn1c(=O)n([C@H](CCNC)c2ccccc2)c2ccccc21
InChIKey: VBPKFUYKYAIDNV-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 323.44, ALogP 3.41, HBA 4, HBD 1, PSA 38.96, QED 0.72
Compound (SMILES): CNCC[C@H](c1ccccc1)n1c(=O)n(C(C)C)c2cccc(F)c21
InChIKey: XCYJTWMYHQVABH-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.43, ALogP 3.72, HBA 4, HBD 1, PSA 38.96, QED 0.74
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1c(C)cccc1F
InChIKey: VQGISMYTICCORC-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(O)c1C
InChIKey: RPJFGKOZZHLXFS-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.37, ALogP 2.33, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(O)cc1C
InChIKey: JZKRUQHCKJXZSS-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 299.37, ALogP 2.33, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): CS(=O)(=O)Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: AQCULNMHTOBDQM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 340.3, ALogP 2.09, HBA 7, HBD 0, PSA 90.13, QED 0.79
Compound (SMILES): CCCS(=O)(=O)Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: ANGRBZMMPDQGNC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 368.36, ALogP 2.87, HBA 7, HBD 0, PSA 90.13, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2nc(CS(=O)(=O)c3cccs3)no2)s1)C(F)(F)F
InChIKey: GJBRKLVHIOIDHV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.4, ALogP 3.58, HBA 8, HBD 0, PSA 90.13, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2nc(CS(=O)(=O)Cc3ccc(F)cc3)no2)s1)C(F)(F)F
InChIKey: YQEDPXDHNQVERX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.39, ALogP 3.8, HBA 7, HBD 0, PSA 90.13, QED 0.43
Compound (SMILES): Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: PHNUPEDOQIENBU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 262.21, ALogP 2.85, HBA 5, HBD 0, PSA 55.99, QED 0.78
Compound (SMILES): O=C(O)/C=C1\CCCc2ccccc2[C@@H]1O
InChIKey: UADPGHINQMWEAG-AORWBKJGSA-N
Target: Gamma-hydroxybutyrate receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RY99
Assay: Displacement of [3H]GHB from gamma-hydroxybutyrate binding site of gamma-hydroxybutyrate receptor in rat forebrain synaptic membranes
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 218.25, ALogP 2.07, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): O=C(O)/C=C1\CCCc2ccccc2[C@H]1O
InChIKey: UADPGHINQMWEAG-FROQITRMSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 218.25, ALogP 2.07, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): O=C(O)/C=C1\CCCc2ccccc2C1O
InChIKey: UADPGHINQMWEAG-CSKARUKUSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 218.25, ALogP 2.07, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: KVEBPUYXZVOHOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 479.58, ALogP 4.57, HBA 6, HBD 2, PSA 102.68, QED 0.49
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: DSQDXGANBLAVCL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 479.58, ALogP 4.47, HBA 6, HBD 2, PSA 102.68, QED 0.44
Compound (SMILES): C=CCOc1ccc(-c2cc(C(=O)NCc3ccc(OC(C)(C)C(=O)O)c(C)c3)nn2C)cc1
InChIKey: VFDBFQYMWTVKKS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 463.53, ALogP 4.13, HBA 6, HBD 2, PSA 102.68, QED 0.44
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(OCc4ccccc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: DHHNCATZTSKAKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 513.59, ALogP 5.15, HBA 6, HBD 2, PSA 102.68, QED 0.3
Compound (SMILES): Cl.NC12CC3CC(CC(C3)C1)C2
InChIKey: WOLHOYHSEKDWQH-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 151.25, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): C[C@@]12CC[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@H](O)[C@@H](CO)O[C@H]6CC[C@@]5(C)O[C@H]4C[C@H]3O[C@H]1C[C@H]1O[C@@H](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2
InChIKey: TZMBUANWWLFALD-KBOQKBTBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Binding affinity to recombinant PDE4D by surface plasmon resonance assay
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 764.95, ALogP 5.19, HBA 11, HBD 2, PSA 123.53, QED 0.33
Compound (SMILES): CNCC[C@H](c1ccccc1)n1c(=O)n(-c2ccccc2)c2ccccc21
InChIKey: LYBIOYSWEAGQEQ-HXUWFJFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 2995 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.46, ALogP 3.99, HBA 4, HBD 1, PSA 38.96, QED 0.57
Compound (SMILES): CNCC[C@H](c1ccccc1)n1c(=O)n(-c2ccccc2F)c2cccc(F)c21
InChIKey: NIAVVXCRSHJORD-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 393.44, ALogP 4.27, HBA 4, HBD 1, PSA 38.96, QED 0.53
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4)n3)ccc2N1
InChIKey: SVXALMKNVZGHQH-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 399.38, ALogP 4.35, HBA 5, HBD 3, PSA 78.94, QED 0.59
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCS3(=O)=O)ncc1C(F)(F)F
InChIKey: BBZHHJCMVZXOQN-HZPDHXFCSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 455.51, ALogP 3.46, HBA 7, HBD 2, PSA 87.22, QED 0.71
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: POJZIZBONPAWIV-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding affinity to human recombinant PYK2 (amino acids 420-691) expressed in Escherichia coli, BL21 (DE3) assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 506.51, ALogP 3.74, HBA 7, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): NCCOc1ccc(Oc2ccccc2)cc1
InChIKey: FBLANPWAVFBRNS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 229.28, ALogP 2.82, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): C(=C/c1nccc2c1[nH]c1ccccc12)\c1ccccc1
InChIKey: WUOUVVQREBRKTE-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-COV2 main protease expressed in Escherichia coli Rosetta cells using DABCYL-KTSAVLQSGFRKME-EDANS as substrate pre-incubated for 60 mins followed by substarte addition measured at 30 min in presence of GSH by FRET-based assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
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): Cc1cc(C)c2[nH]c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c2c1
InChIKey: XHCAKWNVZUZGAU-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
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 433.47, ALogP 1.6, HBA 5, HBD 3, PSA 116.3, QED 0.54
Compound (SMILES): Cc1cccc2c1[nH]c(=O)n2CC(=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)NC(=O)N1C
InChIKey: NYAZEXOYGVQHGA-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
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 419.44, ALogP 1.3, HBA 5, HBD 3, PSA 116.3, QED 0.55
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
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 484.56, ALogP 4.63, HBA 6, HBD 2, PSA 106.34, QED 0.38
Compound (SMILES): CNCC[C@H](c1ccccc1)n1c(=O)sc2ccccc21
InChIKey: GBPYXOBRYGPNKY-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 298.41, ALogP 3.26, HBA 4, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CCCn1c(=O)n([C@@H](CCNC)c2ccccc2)c2ccccc21
InChIKey: VBPKFUYKYAIDNV-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.44, ALogP 3.41, HBA 4, HBD 1, PSA 38.96, QED 0.72
Compound (SMILES): CNCC[C@@H](c1ccccc1)n1c(=O)n(C(C)C)c2cccc(F)c21
InChIKey: XCYJTWMYHQVABH-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 341.43, ALogP 3.72, HBA 4, HBD 1, PSA 38.96, QED 0.74
Compound (SMILES): CNCC[C@@H](c1ccccc1)n1c(=O)n(-c2ccccc2)c2ccccc21
InChIKey: LYBIOYSWEAGQEQ-FQEVSTJZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 357.46, ALogP 3.99, HBA 4, HBD 1, PSA 38.96, QED 0.57
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc21
InChIKey: WQNZGQPZKQQVSM-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.39, ALogP 4.74, HBA 6, HBD 2, PSA 67.66, QED 0.51
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]ncc3c2)nc1NCc1ccccn1
InChIKey: OPWPQZXQSROBLU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.35, ALogP 4.12, HBA 6, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): O=C1Cc2cc(Nc3nccc(NCc4ccccn4)n3)ccc2N1
InChIKey: FGTLXELKCJOMEL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 2.72, HBA 6, HBD 3, PSA 91.83, QED 0.67
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CC(=O)N3)nc1NCc1ccccn1
InChIKey: MRGDFKGWULXLAK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 346.39, ALogP 3.03, HBA 6, HBD 3, PSA 91.83, QED 0.66
Compound (SMILES): O=C1Cc2cc(Nc3ncc(Cl)c(NCc4ccccn4)n3)ccc2N1
InChIKey: GIEASVWUYRFSSI-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.81, ALogP 3.38, HBA 6, HBD 3, PSA 91.83, QED 0.64
Compound (SMILES): CCCc1c(OC)c(NC(=O)C(F)(F)F)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: VENMPUTVGFIXPY-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 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 482.89, ALogP 5.37, HBA 6, HBD 2, PSA 85.37, QED 0.45
Compound (SMILES): CCCc1c(OC)c(NC(C)=O)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: JOGFZFCSLPUFNN-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 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 428.92, ALogP 4.82, HBA 6, HBD 2, PSA 85.37, QED 0.53
Compound (SMILES): CCCc1c(OC)c(NC(=O)C2CC2)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: XLYBDSSGUFSUAT-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 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 454.96, ALogP 5.21, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): Nc1nc2cc(Cl)ccc2o1
InChIKey: YGCODSQDUUUKIV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
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
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.44, ALogP 1, HBA 6, HBD 3, PSA 125.53, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)[nH]c(=O)n2CC(=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)NC(=O)N1C
InChIKey: XWCIULWZKLFZMU-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
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 419.44, ALogP 1.3, HBA 5, HBD 3, PSA 116.3, QED 0.55
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
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 295.3, ALogP 4.53, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccccc1
InChIKey: JDHPXUQPTBDLHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 231.27, ALogP 3.34, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): O=C1Cc2cc(Nc3ncc(Br)c(NCc4ccccn4)n3)ccc2N1
InChIKey: IGFFFJZWKLOHRI-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 411.26, ALogP 3.48, HBA 6, HBD 3, PSA 91.83, QED 0.6
Compound (SMILES): N#Cc1cnc(Nc2ccc3c(c2)CC(=O)N3)nc1NCc1ccccn1
InChIKey: NZMLNSPBNGKNHW-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 357.38, ALogP 2.59, HBA 7, HBD 3, PSA 115.62, QED 0.64
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1
InChIKey: DAJMEJBPGNBYEH-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 400.36, ALogP 3.74, HBA 6, HBD 3, PSA 91.83, QED 0.6
Compound (SMILES): CN(c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1)S(C)(=O)=O
InChIKey: NZNRLSKYWIKFMQ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 506.51, ALogP 3.74, HBA 7, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): CCCc1c(OC)c(NC(=O)CC)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: XMHZMVYBNWXEOZ-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 442.95, ALogP 5.21, HBA 6, HBD 2, PSA 85.37, QED 0.47
Compound (SMILES): CCCc1c(OC)c(NC(=O)C(C)(C)C)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: IYCLHOYLIPFMDL-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 471, ALogP 5.85, HBA 6, HBD 2, PSA 85.37, QED 0.43
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCN4CCCCC4)c(OC)c(NC(=O)C(F)(F)F)cc23)cc1Cl
InChIKey: IBIOIBXTTFIPRP-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 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 552, ALogP 5.44, HBA 7, HBD 2, PSA 88.61, QED 0.37
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 histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.56, ALogP 5.75, HBA 7, HBD 2, PSA 76.89, QED 0.37
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21
InChIKey: CILRCMNRVGRQJH-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.39, ALogP 6.44, HBA 7, HBD 2, PSA 76.89, QED 0.31
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: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c 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: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 230.26, ALogP 2.69, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4cc(F)ccc43)cc1C2
InChIKey: QXTMTWFBFRSKBE-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
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.4, ALogP 1.13, HBA 5, HBD 3, PSA 116.3, QED 0.55
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
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 435.44, ALogP 1, HBA 6, HBD 3, PSA 125.53, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c2c1
InChIKey: QJXAKMANTOSVOL-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
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.44, ALogP 1.3, HBA 5, HBD 3, PSA 116.3, QED 0.55
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4ccc(Cl)cc43)cc1C2
InChIKey: YPTBJCITJWKJGT-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
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.86, ALogP 1.64, HBA 5, HBD 3, PSA 116.3, QED 0.54
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: RUEHEMMKOYGDGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 300.16, ALogP 4.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN(C)Cc1cc(N)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: NMVPOKRBXPYPSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 311.21, ALogP 4.43, HBA 3, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): CNCc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: CPHHHCKJXRNBLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 282.17, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN(C)Cc1cc(CC(N)=O)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: WNUWIJYSIXZFML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.25, ALogP 3.88, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): CSc1ccc(Oc2ccccc2CN(C)C)cc1
InChIKey: OTZOXYLBDMECOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
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: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of pyk2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.47, ALogP 3.75, HBA 7, HBD 3, PSA 113.08, QED 0.5
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4S(=O)(=O)N4CCCC4)n3)ccc2N1
InChIKey: CKRPEFXFIJADJE-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 532.55, ALogP 4.13, HBA 7, HBD 3, PSA 116.32, QED 0.42
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCNC4=O)n3)ccc2N1
InChIKey: OEVBGOMMLVZIHM-CQSZACIVSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 420.4, ALogP 2.81, HBA 6, HBD 4, PSA 108.04, QED 0.61
Compound (SMILES): C=CCc1c(OC)c(NC(=O)CC)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: RZNXAUVMTXWAMP-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 440.93, ALogP 4.99, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NC(C)=O)cc23)cc1Cl
InChIKey: YZMXAIKXCRWLSJ-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 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 430.89, ALogP 3.41, HBA 7, HBD 3, PSA 105.6, QED 0.5
Compound (SMILES): NNS(=O)(=O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: UWALZFACAZHTQM-UHFFFAOYSA-N
Target: Concanavalin-A (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P02866
Assay: Inhibition of Canavalia ensiformis concanavalin A binding to yeast mannan by ELLA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 260.23, ALogP -0.76, HBA 5, HBD 4, PSA 146.79, QED 0.41
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 PLCbeta2 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): COC(C)(C)CCn1nc(Nc2c(C)cc(F)cc2C)c2cnc(Nc3ccccc3)nc21
InChIKey: OTMWAKOGGPPKJE-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 448.55, ALogP 5.88, HBA 7, HBD 2, PSA 76.89, QED 0.35
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIKey: SBJZGWKETAEEGB-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 555.51, ALogP 5.85, HBA 9, HBD 3, PSA 92.16, QED 0.24
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: SMRCIXIIGDJROI-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 528.71, ALogP 5.5, HBA 9, HBD 2, PSA 83.37, QED 0.29
Compound (SMILES): OC[C@H]1CCCN1CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21
InChIKey: OCSHJFOIIRJOEA-QGZVFWFLSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.42, ALogP 5.08, HBA 8, HBD 3, PSA 91.13, QED 0.31
Compound (SMILES): CN(C)[C@@H]1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)C1
InChIKey: YXUXJARSJNHIBD-GOSISDBHSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.46, ALogP 5.26, HBA 8, HBD 2, PSA 74.14, QED 0.33
Compound (SMILES): CN(C)C(=O)Cn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21
InChIKey: BNIPJOZBAQYAIO-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.34, ALogP 4.71, HBA 7, HBD 2, PSA 87.97, QED 0.44
Compound (SMILES): O=C(Cn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21)N1CCOCC1
InChIKey: SJUHXKMDZJBXRI-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 498.37, ALogP 4.48, HBA 8, HBD 2, PSA 97.2, QED 0.4
Compound (SMILES): COP(=S)(OC)SCn1nnc2ccccc2c1=O
InChIKey: CJJOSEISRRTUQB-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.33, ALogP 2, HBA 8, HBD 0, PSA 66.24, QED 0.78
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OC3CCCC3=O)ccc12
InChIKey: UULMOUNYGUBRNG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 272.3, ALogP 2.91, HBA 4, HBD 0, PSA 56.51, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OC3CCCCC3=O)ccc12
InChIKey: WRTZCCCOMNOONZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 286.33, ALogP 3.3, HBA 4, HBD 0, PSA 56.51, QED 0.79
Compound (SMILES): COc1c(OCC(C)=O)ccc2c3c(c(=O)oc12)CCC3
InChIKey: BVBFNZXOBVOQMT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 12980 nM (pChEMBL 4.889999866485596)
Descriptors: MW 288.3, ALogP 2.26, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): O=C(/C=C/c1cccc2ccccc12)c1ccccc1O
InChIKey: KRWCRUXGJDMVIY-OUKQBFOZSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTPA-mediated pNPP hydrolysis
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 274.32, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.57
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
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 423.4, ALogP 1.13, HBA 5, HBD 3, PSA 116.3, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c2c1
InChIKey: PBCGRQKWRZFRCB-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
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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]c4cccc(Cl)c43)cc1C2
InChIKey: KZUQQIBBKWRKOR-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
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 439.86, ALogP 1.64, HBA 5, HBD 3, PSA 116.3, QED 0.54
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
Measurement: IC50 = 10 nM (pChEMBL 8)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 310.22, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): Cc1ccc(Oc2ccccc2CN(C)C)cc1
InChIKey: ZQZLOZOZZUMOJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 241.33, ALogP 3.85, HBA 2, HBD 0, PSA 12.47, QED 0.81