lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: VCWYKJKQZUPTQP-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 628.11, ALogP 2.75, HBA 10, HBD 5, PSA 200.06, QED 0.18
Compound (SMILES): CN(Cc1ccc(O)c(C(=O)O)c1)Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1
InChIKey: FIEQQFOHZKVJLV-NRFANRHFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 591.11, ALogP 4.51, HBA 8, HBD 4, PSA 144.24, QED 0.21
Compound (SMILES): Cc1cn2c(N)nc(-c3ccccc3)nc2n1
InChIKey: OFMKYUJLYPYZDV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 225.25, ALogP 1.68, HBA 5, HBD 1, PSA 69.1, QED 0.68
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: ZOVHWLRITDMPBF-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 627.12, ALogP 3.36, HBA 9, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): CC(/C=C(\O)c1ccccc1)=N\[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: WBFKLQRWFJZVOA-XVNKPXHSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 415.49, ALogP 5.32, HBA 4, HBD 2, PSA 79.12, QED 0.37
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(CC2CCCCCCC2)CC1
InChIKey: JOVPNINDYCHWAC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1 in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.5, ALogP 4.74, HBA 4, HBD 1, PSA 41.29, QED 0.88
Compound (SMILES): CCc1cn2c(NC(=O)C3CCCC3)nc(-c3ccccc3)nc2n1
InChIKey: RGWDXSHSTWLQKS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.41, ALogP 3.48, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): COc1ccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IMFCLGVHCSVYJJ-CMDGGOBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 442.6, ALogP 5.13, HBA 4, HBD 0, PSA 24.94, QED 0.43
Compound (SMILES): Oc1cccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: QKTJWQWKIRTLHI-DUXPYHPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 464.56, ALogP 5.11, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): CC(=O)CNc1nc(-c2ccccc2)nc2nc(-c3ccccc3)cn12
InChIKey: GKXQLSQLVFHAIT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 343.39, ALogP 3.46, HBA 6, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: QTQMRBZOBKYXCG-MHZLTWQESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.58, ALogP 4.94, HBA 6, HBD 2, PSA 91.76, QED 0.27
Compound (SMILES): CCC(=O)CNc1nc(-c2ccccc2)nc2nc(C)cn12
InChIKey: UNEJRXOOCSPBHJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 2.49, HBA 6, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): CC(=O)CNc1nc(-c2ccccc2)nc2nc(C)cn12
InChIKey: VGUQKUXXKQGMDW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.32, ALogP 2.1, HBA 6, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): CC1(C)CC=C(c2cccs2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: CSXNWQRUNINKML-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed Retinoic acid receptor RAR beta
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.5, ALogP 5.96, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CC1(C)CC=C(c2cccs2)c2cc(C(=O)Oc3ccc(C(=O)O)cc3)ccc21
InChIKey: HXFFKWLFGLGDNU-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed Retinoic acid receptor RAR beta
Measurement: Kd = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 404.49, ALogP 5.78, HBA 4, HBD 1, PSA 63.6, QED 0.44
Compound (SMILES): CC1(C)CC=C(c2cccs2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: RDUFCVJASUIVOF-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 403.5, ALogP 5.81, HBA 3, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): CC(=O)CNc1nc(-c2ccccc2)nc2nc(C(C)C)cn12
InChIKey: ITKMYMMFUQHXGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 309.37, ALogP 2.92, HBA 6, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: FMTZTJFXNZOBIQ-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.43, ALogP 0.34, HBA 7, HBD 5, PSA 187.17, QED 0.32
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1c[nH]cn1)CC2
InChIKey: REPJMGVQZUBMEG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 364.38, ALogP 2.52, HBA 6, HBD 2, PSA 82.34, QED 0.58
Compound (SMILES): Cc1cn2c(NC(=O)C3CCCCC3)nc(-c3ccccc3)nc2n1
InChIKey: AAZSAJNRFPVZLB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.41, ALogP 3.62, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)CN1
InChIKey: QZGCHMZBGHVZFB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.27, ALogP 1.36, HBA 3, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: HBPNWVMJYWUYSY-VSLUVTOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 from rat brain synaptosomal preparations by [3H]DAGO displacement.
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 572.75, ALogP 3.42, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: VFBRUMHJLLKXHR-BVBILCAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 from rat brain synaptosomal preparations by [3H]DAGO displacement.
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 501.67, ALogP 3.92, HBA 4, HBD 3, PSA 95.66, QED 0.58
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)Cc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: QCXQRVQRFRSCLV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 549.63, ALogP 5.88, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc(Cl)c([N+](=O)[O-])c2nc[nH]c12
InChIKey: YTMAQHHWGOVABH-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 349.78, ALogP 1.95, HBA 5, HBD 2, PSA 104.16, QED 0.65
Compound (SMILES): CCc1cn2c(NCC(C)=O)nc(-c3ccccc3)nc2n1
InChIKey: TXGOBCSSUGPHCT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 2.35, HBA 6, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): O=C(NC1CCN(CC2CCCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: OJFDFZDJBGCLLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 412.62, ALogP 4.62, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1
InChIKey: FFERIMSSXPDFOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 407.56, ALogP 3.55, HBA 4, HBD 2, PSA 65.46, QED 0.77
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1ccncc1)CC2
InChIKey: BERJRHQIPAWMTI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 375.41, ALogP 3.19, HBA 6, HBD 1, PSA 66.55, QED 0.6
Compound (SMILES): O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
InChIKey: GWOFUCIGLDBNKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.81, ALogP 3.14, HBA 6, HBD 3, PSA 91.68, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nc(-c3ccccc3)cn12)C1CCCC1
InChIKey: MGGUVXIOYHCEOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 383.46, ALogP 4.59, HBA 5, HBD 1, PSA 72.18, QED 0.56
Compound (SMILES): Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1F
InChIKey: MGYXHBLZZIWHEY-CLOONOSVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 461.53, ALogP 3.81, HBA 4, HBD 3, PSA 78.59, QED 0.57
Compound (SMILES): CC(C)c1cn2c(NC(=O)C3CCCC3)nc(-c3ccccc3)nc2n1
InChIKey: OFPIEKUICFGVGC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 349.44, ALogP 4.04, HBA 5, HBD 1, PSA 72.18, QED 0.77
Compound (SMILES): O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: DUJZVZNVMYQVAM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.57, ALogP 3.91, HBA 4, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4ccc(F)cc4O3)CC2)c(F)c1
InChIKey: RJHAJYOHAGENKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 361.41, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): N=C(N)NCc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIKey: VJKORSBWUAIYSD-LMOVPXPDSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alpha5-beta1
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 501.59, ALogP 1.56, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): N=C(N)Nc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIKey: QNAZZNDAFAAQKP-NTISSMGPSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alpha5-beta1
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 487.56, ALogP 1.88, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc1)O2
InChIKey: OUOHCCLYSSBSLR-BRKUKBBPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 579.69, ALogP 6.82, HBA 6, HBD 3, PSA 105.09, QED 0.18
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)CSCc1ccccc1Cl
InChIKey: NAJZBQCCBCKDIT-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 623.07, ALogP 2.09, HBA 10, HBD 5, PSA 212.95, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)n1cccc1
InChIKey: TXZQLIIAZDRDKP-GOTSBHOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 from rat brain synaptosomal preparations by [3H]DAGO displacement.
Measurement: Ki = 5590 nM (pChEMBL 5.25)
Descriptors: MW 418.49, ALogP 3.63, HBA 4, HBD 2, PSA 82.77, QED 0.66
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)NC(C)(C)C
InChIKey: CMMDLQPRTVGRCP-NWVWQQAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 from rat brain synaptosomal preparations by [3H]DAGO displacement.
Measurement: Ki = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 494.64, ALogP 2.25, HBA 5, HBD 4, PSA 124.76, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: SRNHSTWHMJIPBN-NLFFAJNJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 444.52, ALogP 3.8, HBA 4, HBD 3, PSA 72.8, QED 0.63
Compound (SMILES): O=C(NC1CCN(Cc2ccncc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: ODALTOXTLZKACI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 393.53, ALogP 3.24, HBA 4, HBD 2, PSA 65.46, QED 0.79
Compound (SMILES): O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: SQSAXGWIZUBYJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 393.53, ALogP 3.24, HBA 4, HBD 2, PSA 65.46, QED 0.79
Compound (SMILES): Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1
InChIKey: GLAINAZGDXQPHT-NLFFAJNJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 443.54, ALogP 3.67, HBA 4, HBD 3, PSA 78.59, QED 0.6
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: QNBBONUOVHBLSG-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 451.52, ALogP 5.6, HBA 4, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4cccc(F)c4O3)CC2)c(F)c1
InChIKey: GIUIKVQZCWGRMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 361.41, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1[nH]c(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: SCFHGNMHMPSWDS-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 545.64, ALogP 6.35, HBA 5, HBD 3, PSA 104.31, QED 0.16
Compound (SMILES): Cc1cc(-c2ccccc2)nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: OBEYMPYDVQYKGH-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 545.64, ALogP 6.28, HBA 6, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): CCc1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nc1
InChIKey: LTQRPVFZQDTKGR-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.59, ALogP 5.6, HBA 5, HBD 2, PSA 88.52, QED 0.25
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC#N
InChIKey: GTXYIOXMYVVGEC-SYGMWZTRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 2 using [3H]DTG(5 nM) with 1uM dextrallorphan to mask sigma1 binding
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 284.4, ALogP 3.22, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC#N
InChIKey: DHJAHFWTVDJKOO-SEFLRBGSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 2 using [3H]DTG(5 nM) with 1uM dextrallorphan to mask sigma1 binding
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.38, ALogP 2.83, HBA 3, HBD 1, PSA 47.26, QED 0.9
Compound (SMILES): Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIKey: YRRVEDQQANFYHX-NLFFAJNJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 443.54, ALogP 3.67, HBA 4, HBD 3, PSA 78.59, QED 0.6
Compound (SMILES): O=C(CCCN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: PNYKTOLTLVTHTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.49, ALogP 3.73, HBA 4, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): Cc1cn2c(NCC3CCCCC3)nc(-c3ccccc3)nc2n1
InChIKey: CPUVAWGVKDVBDZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 321.43, ALogP 4.09, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): O=C(NC1CCN(CC2CCCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: ANXXZECPSLPAFT-GJZUVCINSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 448.6, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): Cc1cn2c(NC3CCCC3)nc(-c3ccccc3)nc2n1
InChIKey: SUVBNOIILHXKCI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 293.37, ALogP 3.45, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: INHVEWGDJNLCCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 390.45, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): N#Cc1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1
InChIKey: NPJOTTITGQHAPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 390.46, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): Cc1ccccc1CN1CCC(NC(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIKey: KRCWDAGTDHZOFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 406.57, ALogP 4.15, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: CJDXHNZNBXVNIP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 392.54, ALogP 3.85, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): c1ccc(CCN2CCC3(CCc4ccccc4O3)CC2)cc1
InChIKey: HAULFEWWRJNEKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 307.44, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): O=S1(=O)c2ccccc2CCC12CCN(CCc1ccc(F)cc1F)CC2
InChIKey: MWKPULBVVRSUJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.48, ALogP 3.76, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): NC(=O)c1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1
InChIKey: YPIODQRZHCEAGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 408.47, ALogP 2.54, HBA 4, HBD 1, PSA 80.47, QED 0.8
Compound (SMILES): NCc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIKey: PQLJILRFRUEHRW-GJZUVCINSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 457.57, ALogP 3.55, HBA 4, HBD 3, PSA 78.59, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: XFTLHKDSWBEMSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 329.47, ALogP 3.17, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)c1
InChIKey: NQWKKVJOEVKIHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.57, ALogP 4.15, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C)N(C)C
InChIKey: PRLDSOUJDJOOFI-ZEQRLZLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 from rat brain synaptosomal preparations by [3H]DAGO displacement.
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 451.61, ALogP 3.35, HBA 4, HBD 2, PSA 72.88, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: DZNPKDVRRVUXBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 365.45, ALogP 3.45, HBA 3, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
InChIKey: ASKBYBNQNYTQNX-VXKWHMMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 from rat brain synaptosomal preparations by [3H]DAGO displacement.
Measurement: Ki = 5.96 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.56, ALogP 2.75, HBA 4, HBD 3, PSA 95.66, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CCC1(CCN(CCc3ccc(F)cc3F)CC1)O2
InChIKey: ORRBREIXBAIZTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.44, ALogP 4.38, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): NC(=O)c1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIKey: BYFGXTUYWNOQIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 408.47, ALogP 2.54, HBA 4, HBD 1, PSA 80.47, QED 0.8
Compound (SMILES): Cc1oc(-c2ccc(F)cc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: QTRNCEZOJHHDGS-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 564.61, ALogP 6.75, HBA 6, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: GPPNBBJPBBWGSB-SSKFGXFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 from rat brain synaptosomal preparations by [3H]DAGO displacement.
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 453.54, ALogP 1.51, HBA 6, HBD 3, PSA 121.96, QED 0.57
Compound (SMILES): Cc1ccc(-c2cn3c(O)nc4c(c3n2)CN(Cc2ccccc2)CC4)cc1
InChIKey: CFHGKTQPFHVLQX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 3826 nM (pChEMBL 5.420000076293945)
Descriptors: MW 370.46, ALogP 3.97, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(OCc3ccccc3)c2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: WYMUJTLGYROLMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 641.72, ALogP 7.26, HBA 8, HBD 2, PSA 114.13, QED 0.11
Compound (SMILES): Oc1nc2c(c3nc(-c4ccc(F)cc4F)cn13)CN(Cc1ccccc1)CC2
InChIKey: GDDQCBXGUOULOB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.41, ALogP 3.94, HBA 5, HBD 1, PSA 53.66, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)cc1
InChIKey: DOQLVUGDHRFJIU-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 576.65, ALogP 6.62, HBA 7, HBD 2, PSA 110.89, QED 0.15
Compound (SMILES): Cc1oc(N2CCCCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: DERIKKLVDUCMKL-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 553.66, ALogP 5.93, HBA 7, HBD 2, PSA 104.9, QED 0.21
Compound (SMILES): COCCNc1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)s1
InChIKey: SYDFMPOVAVBYLE-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 559.69, ALogP 5.47, HBA 8, HBD 3, PSA 109.78, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N1CCCCC1
InChIKey: QMMIRGCJXAXRAM-ZEQRLZLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 from rat brain synaptosomal preparations by [3H]DAGO displacement.
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 436.55, ALogP 3.44, HBA 4, HBD 2, PSA 81.08, QED 0.75
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
InChIKey: CRUVAUSVWLATAE-ZDUSSCGKSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 349.28, ALogP 2.31, HBA 4, HBD 4, PSA 120, QED 0.5
Compound (SMILES): Cc1cc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)cs1
InChIKey: HEPQZYCRJHNVCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 412.6, ALogP 4.22, HBA 4, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1
InChIKey: HRBJAGYSTCJZLI-NLFFAJNJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 443.54, ALogP 3.79, HBA 4, HBD 2, PSA 65.46, QED 0.71
Compound (SMILES): Oc1cccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: TUOKYEFCFKERJK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 430.59, ALogP 4.75, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): Oc1ccccc1CCCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GGOYWROJGGULMW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.57, ALogP 5.03, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): Oc1ccccc1CCCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: PAAMYZUEZPKVNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.59, ALogP 4.75, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): O=C(NC1CCN(Cc2ccoc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: ZGVVXALTCVXMNS-XXBNENTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 418.48, ALogP 3.68, HBA 4, HBD 2, PSA 65.71, QED 0.75
Compound (SMILES): COc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KUUFDDVDVNEHHS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 444.62, ALogP 5.05, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): NC(=O)N(O)C1CCc2cc(OCc3ccccc3)ccc21
InChIKey: IBMSXHGYLKLCAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 298.34, ALogP 3.02, HBA 3, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2cccc(F)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: HYOWZAANPMTHNJ-NLFFAJNJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 446.51, ALogP 4.23, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)CSc1ccccc1Cl
InChIKey: URMGPEOQLIISAB-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 608.05, ALogP 2.55, HBA 9, HBD 5, PSA 200.06, QED 0.18
Compound (SMILES): C=CCN1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: BQMRSJAKTBDNHB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 324.36, ALogP 2.79, HBA 5, HBD 1, PSA 53.66, QED 0.75
Compound (SMILES): CCCOC(=O)c1ccccc1NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: XIWMIXZBGBMMEE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.61, ALogP 5.95, HBA 7, HBD 2, PSA 110.89, QED 0.21
Compound (SMILES): COc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: LQDLOQGQCCVLQR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 480.6, ALogP 5.33, HBA 4, HBD 0, PSA 24.94, QED 0.37
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccncc2)C(=O)O)cc1
InChIKey: PDJBKTJBLWHPMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 547.61, ALogP 6.01, HBA 7, HBD 2, PSA 114.55, QED 0.18
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccnc2)C(=O)O)cc1
InChIKey: GJDHFKPKXFOMGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 547.61, ALogP 6.01, HBA 7, HBD 2, PSA 114.55, QED 0.18
Compound (SMILES): NC(=O)N(O)C1COc2cc(OCc3ccccc3)ccc21
InChIKey: FYAQEFBDKOWIIL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.31, ALogP 2.47, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2cccc(CO)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: DOPPWUHKJURUAH-GJZUVCINSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.55, ALogP 3.58, HBA 4, HBD 3, PSA 72.8, QED 0.59
Compound (SMILES): O=C(NC1CCN(CC2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: OBBYKKSLZDOMNB-BWKNWUBXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 434.57, ALogP 4.47, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): c1ccc2c(c1)CCCC2C1=NCCN1
InChIKey: BYJAVTDNIXVSPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.28, ALogP 2.11, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): CCOC(=O)c1ccccc1NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: GHASVYGEVWTTBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 514.58, ALogP 5.56, HBA 7, HBD 2, PSA 110.89, QED 0.24
Compound (SMILES): CC(c1ccccc1Cl)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: ICPHYGRATJRGHH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor kappa 1 by displacing radioligand [3H]U-69593
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 355.87, ALogP 4.79, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): Cc1cn2c(NC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)nc(-c3ccccc3)nc2n1
InChIKey: NFKOJNZWQBLXTJ-JUULQMJNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 359.48, ALogP 4.48, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): Cc1cn2c(NCc3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: YDAFKIGFYZEORE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 3.71, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Cc1nc(-c2ccccc2)nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: FFKFJDGBNMVJFG-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 546.63, ALogP 5.67, HBA 7, HBD 2, PSA 106.34, QED 0.19
Compound (SMILES): Cc1cc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nn1-c1ccccc1
InChIKey: FNFHQRHNEJEITQ-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 545.64, ALogP 6.14, HBA 6, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): Cn1cc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: SPHKLMUBLYSWHJ-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 545.64, ALogP 6.05, HBA 6, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): Cc1cn2c(NC(=O)C3CCCC3)nc(-c3ccccc3)nc2n1
InChIKey: BSNJZTLENAKNNX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 321.38, ALogP 3.23, HBA 5, HBD 1, PSA 72.18, QED 0.8
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4c(F)cccc4O3)CC2)c(F)c1
InChIKey: PCWXMSHXEKJUAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 361.41, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1sc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: NVBXTHUTCDVFTA-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 563.68, ALogP 6.47, HBA 7, HBD 2, PSA 101.41, QED 0.17