lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc([C@@H]2C[C@@H](NCc3ccccc3)c3ccccc32)cc1Cl
InChIKey: FVVRXOHRSYEMTM-SIKLNZKXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 368.31, ALogP 6.36, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: QCRUGFCHRLZVTK-HRBLRVMOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 257.42, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C(CN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: AWOQAKSRRWIEFN-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.44, ALogP 2.95, HBA 4, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-XJKSGUPXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): c1ccc2c(c1)CCC2NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: MOYKUUSYBCKGFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.6, ALogP 4.42, HBA 5, HBD 2, PSA 61.77, QED 0.45
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(C)=N)CC2)cc1
InChIKey: IPFYCMPFMMRMFR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.61, ALogP 3.46, HBA 6, HBD 3, PSA 124.96, QED 0.31
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCNCC2)cc1
InChIKey: GAHLUDHIYSFPBN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.56, ALogP 2.75, HBA 6, HBD 3, PSA 109.9, QED 0.34
Compound (SMILES): N[C@H]1C[C@@H]1c1c[nH]c2ccccc12
InChIKey: WMUNIKSCJKEXKG-SCZZXKLOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT as the radioligand
Measurement: Ki = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 172.23, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CC(=O)O
InChIKey: QCIVCYVDUSZRHX-PXNSSMCTSA-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 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 382.46, ALogP 2.31, HBA 4, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): Oc1ccc(C2=CCN(C[C@@H]3CCC=C(c4ccc(O)cc4)C3)CC2)cc1
InChIKey: VMTIAIJOJOQAEM-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 evaluated using [3H]spiperone
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 361.49, ALogP 5.07, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(F)cc1)N2C
InChIKey: RRYKNJJWPDGZLY-VPSFDDGASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 261.38, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): N=C(N)N1CCc2ccc(OC(C(=O)O)c3ccc(OC4CCOCC4)cc3)cc2C1
InChIKey: ZLUVBHBXQYRUJC-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.49, ALogP 2.7, HBA 5, HBD 3, PSA 118.1, QED 0.48
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(CC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: XOGICLJNEFNTER-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 456.58, ALogP 5.57, HBA 3, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): COC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: ORVWUZVNKPDYHT-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.61, ALogP 4.12, HBA 6, HBD 2, PSA 71, QED 0.37
Compound (SMILES): O=P(O)(O)C(CCc1cccc2ccccc12)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nnn[nH]1
InChIKey: TUPJIGTXAYPCTF-BXXZMZEQSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 527.52, ALogP 5.26, HBA 6, HBD 4, PSA 137.16, QED 0.19
Compound (SMILES): Cc1cn2c(NC(=O)c3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: CQGMFKIUPNACMB-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 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 329.36, ALogP 3.35, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc([C@H](C)NCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: MKWFGBIRLNBEPK-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.66, ALogP 4.7, HBA 6, HBD 3, PSA 90.87, QED 0.29
Compound (SMILES): COc1cccc2[nH]cc(C3CC3N)c12
InChIKey: SVXXIYYEEVIKRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT as the radioligand
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 202.26, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.78
Compound (SMILES): CC(CN)c1c[nH]c2ccccc12
InChIKey: UNUICNBHOJTXMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI as the radioligand
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 174.25, ALogP 2.23, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(C(C)CN)c2c1
InChIKey: PLKJXFPRSHOODN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI as the radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 204.27, ALogP 2.24, HBA 2, HBD 2, PSA 51.04, QED 0.81
Compound (SMILES): NC(=O)OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: ZHGLEKXSQXRAFZ-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 487.61, ALogP 3.57, HBA 7, HBD 3, PSA 114.09, QED 0.32
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccccc1)N2C
InChIKey: ZWPCJQABQGIZIQ-VPSFDDGASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2CC[C@@H]1C[C@@H](c1ccc(F)cc1)[C@H]2c1ccccc1
InChIKey: OTLCKVZWBLLFNJ-JIRNRHONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: IC50 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.4, ALogP 4.56, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: RJRJGVKPIDBULD-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 = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 452.56, ALogP 1.08, HBA 5, HBD 4, PSA 124.76, QED 0.52
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2Oc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: DSCSQRAZCPUSAT-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 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 523.59, ALogP 6.24, HBA 7, HBD 2, PSA 97.06, QED 0.2
Compound (SMILES): CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: ZZLLEVLMZDJINU-NDEPHWFRSA-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 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 535.6, ALogP 5.68, HBA 7, HBD 2, PSA 104.9, QED 0.2
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)sc1C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1Cl
InChIKey: PZMBYHSWPUMKMR-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 641.15, ALogP 3.67, HBA 9, HBD 5, PSA 187.17, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)N(C)C
InChIKey: SKJYBEQFKWHPED-PCLSVLQBSA-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 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 529.73, ALogP 4.52, HBA 4, HBD 2, PSA 72.88, QED 0.58
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C
InChIKey: CZDDBZPORDXKEE-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 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 409.53, ALogP 2.18, HBA 4, HBD 2, PSA 72.88, QED 0.79
Compound (SMILES): Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)nc1
InChIKey: YPRMCONKNHLNEC-KOSHJBKYSA-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 444.53, ALogP 3.07, HBA 5, HBD 3, PSA 91.48, QED 0.64
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)nc2nc(-c3ccccc3)cn12
InChIKey: PSZMXLITWRKOKN-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.36, ALogP 3.42, HBA 5, HBD 1, PSA 72.18, QED 0.62
Compound (SMILES): CC1(C)CCOc2ccc(-c3ccc4cc(C(=O)O)ccc4c3)cc21
InChIKey: OYWXZUTUIPXTRD-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 332.4, ALogP 5.27, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): CCCN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: NNNDXILSDZTFTR-QFBILLFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): OC[C@@H](Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: GDIIVCHUJPZCJM-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.61, ALogP 3.34, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): CC1(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)CCCCC1
InChIKey: OBNKQBYKPKBWOW-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 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 471.6, ALogP 6.37, HBA 4, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nn[nH]n1
InChIKey: QRTFQSIVRXZABU-OALUTQOASA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 435.49, ALogP 0.98, HBA 7, HBD 4, PSA 150.12, QED 0.47
Compound (SMILES): CC(C)N[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: MSLSPRSRIMVUAY-YJBOKZPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCCN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FSUVEHUIVCMLNZ-YJBOKZPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FIGPOABEAKIBCL-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCC#N
InChIKey: FWTRUJOYDODEHD-OAAAQFAESA-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 312.46, ALogP 4, HBA 3, HBD 1, PSA 47.26, QED 0.84
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCC#N
InChIKey: ZBXVPKYRDYUGBD-FPCQFERPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2 nM. 
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 298.43, ALogP 3.61, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): COc1ccc(CCC(N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(O)O)cc1OC
InChIKey: ILIMJHCKHMQEFX-JINQPTGOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 513.48, ALogP 4.33, HBA 6, HBD 4, PSA 138.46, QED 0.22
Compound (SMILES): COc1cccc(CCC(N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(O)O)c1OC
InChIKey: GQBWOUUDJJTOJU-QHELBMECSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 513.48, ALogP 4.33, HBA 6, HBD 4, PSA 138.46, QED 0.22
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: RFHWREWMZPGWCN-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 383.44, ALogP 3.58, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1
InChIKey: VUJHWZDCLPHWMO-VIFPVBQESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 456.45, ALogP 0.4, HBA 8, HBD 5, PSA 187.17, QED 0.32
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCOCC2)cc1
InChIKey: BBXXWYDIKQFIFP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 453.54, ALogP 3.18, HBA 6, HBD 2, PSA 107.1, QED 0.38
Compound (SMILES): OC[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: OTAVQVGDKQYPNZ-AREMUKBSSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 444.58, ALogP 3.47, HBA 6, HBD 3, PSA 82, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: NFOHZLIXUIWTDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.61, ALogP 3.89, HBA 6, HBD 3, PSA 90.87, QED 0.34
Compound (SMILES): O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: IASYIMACMPYPDM-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 393.53, ALogP 3.24, HBA 4, HBD 2, PSA 65.46, QED 0.79
Compound (SMILES): COc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)c1
InChIKey: LRYVHUGMUSRZRA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 422.57, ALogP 3.85, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIKey: WOXZWDNEPKZBSN-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.57, ALogP 4.15, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: BXUOVUWILQWARZ-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 399.89, ALogP 4.1, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): OC1c2ccccc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: XKIGTQXAOLOQJD-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 321.46, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC(CCc1cccc2ccccc12)P(=O)(O)O
InChIKey: RBOBZHFYMPJNHQ-BXXZMZEQSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 13770 nM (pChEMBL 4.860000133514404)
Descriptors: MW 503.49, ALogP 5.46, HBA 4, HBD 4, PSA 120, QED 0.2
Compound (SMILES): N=C(N)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)CC1
InChIKey: ZOEBIFJKMNIWBG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 466.54, ALogP 1.88, HBA 5, HBD 5, PSA 161.98, QED 0.32
Compound (SMILES): O=c1[nH]c2ccccc2cc1O
InChIKey: BERPCVULMUPOER-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 161.16, ALogP 1.23, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): c1ccc2c(c1)CCC2NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: OPCBJKMFFMUBPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 454.62, ALogP 4.67, HBA 5, HBD 2, PSA 61.77, QED 0.41
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)C(=O)Nc1ccccc1
InChIKey: RZPCRDAETGUIHA-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.61, ALogP 3.76, HBA 6, HBD 3, PSA 90.87, QED 0.35
Compound (SMILES): CN(CCOc1ccc(CC(Nc2cccc3c2C(=O)c2ccccc2-3)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: BLPWXBLCQDLFEG-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 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 533.58, ALogP 5.66, HBA 7, HBD 2, PSA 104.9, QED 0.23
Compound (SMILES): COc1ccc(CCC(N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(O)O)c(OC)c1OC
InChIKey: WXWIQYRTNUWHLL-QHELBMECSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 543.51, ALogP 4.33, HBA 7, HBD 4, PSA 147.69, QED 0.19
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4ccccc4O3)CC2)c(F)c1
InChIKey: HMDHSUIMQILHRP-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 343.42, ALogP 4.37, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C/N=C(\NCc1ccc(Cl)nc1)N[N+](=O)[O-]
InChIKey: SWHRDLPFZQFSLS-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 243.65, ALogP 0.59, HBA 4, HBD 2, PSA 92.45, QED 0.27
Compound (SMILES): CC(NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: WPIPAMGQNVWVQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 446.57, ALogP 4.64, HBA 5, HBD 2, PSA 61.77, QED 0.41
Compound (SMILES): C[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: UUCPSPVEDZDFNM-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.58, ALogP 4.5, HBA 5, HBD 2, PSA 61.77, QED 0.43
Compound (SMILES): CN(CCOc1ccc(CC(Oc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: NJSAQDDOJLEAJS-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 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 536.58, ALogP 5.65, HBA 7, HBD 1, PSA 102.1, QED 0.2
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: MRFJHLGKGUJDAA-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 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 571.66, ALogP 5.28, HBA 8, HBD 2, PSA 121.97, QED 0.21
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: FWZBFKOYSRKDMG-PMACEKPBSA-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 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 381.48, ALogP 1.58, HBA 4, HBD 3, PSA 95.66, QED 0.75
Compound (SMILES): O=C(NC1CCN(Cc2ccoc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: YKIZAJAMUKDIOU-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 382.5, ALogP 3.44, HBA 4, HBD 2, PSA 65.71, QED 0.8
Compound (SMILES): Nc1cccc2nc3ccccc3cc12
InChIKey: LOMMDWBTANPFEJ-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N1CCCC1
InChIKey: DTBURECEBZHZNU-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 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.53, ALogP 3.05, HBA 4, HBD 2, PSA 81.08, QED 0.77
Compound (SMILES): O=C(NC1CCN(CC2CCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: OSKBHMKTWRTXFP-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 398.59, ALogP 4.23, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): O=C(NC1CCN(CC2CCCC2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: VWOTVFVXQHGUGN-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.56, ALogP 3.84, HBA 3, HBD 2, PSA 52.57, 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)nc1
InChIKey: BZEURKGKCWHMON-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.41, ALogP -0.26, HBA 8, HBD 5, PSA 200.06, QED 0.3
Compound (SMILES): C=CCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: MAYXDSGSHFBWRT-OAAAQFAESA-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 299.46, ALogP 4.27, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): Oc1ccc(C2=CCN(C[C@@H]3CCC=C(c4ccccc4)C3)CC2)cc1
InChIKey: RIRRORJZVJGNAL-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 evaluated using [3H]spiperone
Measurement: Ki = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 345.49, ALogP 5.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=C(NC1CCN(Cc2ccccn2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: MTBIBWFHYCAYTO-DVECYGJZSA-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 429.51, ALogP 3.49, HBA 4, HBD 2, PSA 65.46, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1CC(CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: HVZIFQGIVOWFPA-OZBJMMHXSA-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 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 382.46, ALogP 2.16, HBA 4, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: YMFLUOCULVUGIG-KKXDTOCCSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 503.44, ALogP 0.92, HBA 5, HBD 6, PSA 165.06, QED 0.19
Compound (SMILES): CN(Cc1ccoc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: YAATWOPTMOLWLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.55, ALogP 3.87, HBA 6, HBD 1, PSA 66.12, QED 0.47
Compound (SMILES): Clc1ccc([C@@H]2C[C@H](NCc3ccccc3)c3ccccc32)cc1Cl
InChIKey: FVVRXOHRSYEMTM-UGKGYDQZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 368.31, ALogP 6.36, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): C=CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: VSYYZPACPYZMFH-FPCQFERPSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): COc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIKey: WHFTUKDGFGFLCG-RLWLMLJZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.55, ALogP 4.1, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): CC(C)(C)N[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: IAXQDXIYZZJWKO-YJBOKZPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 334.29, ALogP 5.96, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CN(CCOc1ccc(CC(Sc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: OSBXMUFWXZFKJS-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 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 552.65, ALogP 6.36, HBA 7, HBD 1, PSA 92.87, QED 0.14
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIKey: ZHLYDKYZZGUNHA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.55, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): CCCCCCOc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: BCLMUIMQCLRLNV-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.66, ALogP 8.63, HBA 2, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: LZCDAPDGXCYOEH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.53, ALogP 6.68, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CC1(c2cc(-c3ccc4cc(C(=O)O)ccc4c3)ccc2O)CCCCC1
InChIKey: YTIUQMMDBNOKFS-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.45, ALogP 6.13, HBA 2, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): CCN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: DDKXNVHSNBNSEK-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 320.26, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FIGPOABEAKIBCL-WMLDXEAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CN(Cc1cccs1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: BCMVUEDKNGBXFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 434.61, ALogP 4.34, HBA 6, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): CN(Cc1ccsc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: RLXVWSMPJVSNFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 434.61, ALogP 4.34, HBA 6, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)N(C)C
InChIKey: SKJYBEQFKWHPED-FPCRFSAFSA-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 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 529.73, ALogP 4.52, HBA 4, HBD 2, PSA 72.88, QED 0.58
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC(CCc1cccc2cccnc12)P(=O)(O)O
InChIKey: AVFZYNJSZQOSLL-XADRRFQNSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.48, ALogP 4.86, HBA 5, HBD 4, PSA 132.89, QED 0.21
Compound (SMILES): CC(N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O
InChIKey: AVUQOEJJLMBSNY-SBNLOKMTSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 363.31, ALogP 2.7, HBA 4, HBD 4, PSA 120, QED 0.5
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: KTCCCXMNJFFEIS-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 428.52, ALogP 4.09, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): CN1C2CC[C@@H]1C[C@@H](c1ccccc1)[C@H]2c1ccccc1
InChIKey: URXGPOFPBIBVGT-JIRNRHONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)CC1
InChIKey: HDBKVGRWBKUKBB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 465.55, ALogP 2.98, HBA 5, HBD 4, PSA 135.96, QED 0.38
Compound (SMILES): C=CCN1CC[C@H](Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)OCC)cc2)C1
InChIKey: LXPHZHBUHUZDRJ-SKCDSABHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 478.59, ALogP 3.26, HBA 6, HBD 2, PSA 101.11, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C1(C)CCCCC1
InChIKey: SWIWERVMTLKNLQ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.48, ALogP 6.44, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C(C)(C)C)c1
InChIKey: QTSPAYWZFDRSJK-ACCUITESSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 310.39, ALogP 4.95, HBA 2, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: ZVVYAPAWNNSOSQ-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 434.55, ALogP 4.15, HBA 4, HBD 2, PSA 52.57, QED 0.72
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: RMIVAAULYORDDZ-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 426.65, ALogP 5.01, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C2(C)CCCCC2)c1
InChIKey: BRIDULNVONKRHN-JQIJEIRASA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 350.46, ALogP 5.87, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): CN(CCOc1ccc(CC(NCc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: IQDMENHHEMPWSG-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 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 549.63, ALogP 5.36, HBA 7, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2/C(=N/N)c2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: MZOMKUYJYYAAQK-RIHQVDFKSA-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 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 509.61, ALogP 4.42, HBA 7, HBD 3, PSA 113.07, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C(C)(C)C
InChIKey: APXNUGHTPSKBAO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 334.42, ALogP 5.51, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C1(C)CCCCC1
InChIKey: QANMIASYTMOQAE-BMRADRMJSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 364.49, ALogP 6.18, HBA 2, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCNC2)cc1
InChIKey: OWKHETGLSIQENA-HMTLIYDFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.53, ALogP 2.36, HBA 6, HBD 3, PSA 109.9, QED 0.35
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCN(C(=N)N)C2)cc1
InChIKey: FKIDKZHGPZRWGT-HMTLIYDFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 480.57, ALogP 1.97, HBA 6, HBD 4, PSA 150.98, QED 0.27
Compound (SMILES): NC1CC1c1c[nH]c2ccccc12
InChIKey: WMUNIKSCJKEXKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI as the radioligand
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 172.23, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.68
Compound (SMILES): OCCC(NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: RIYUAVWOWLOOFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 458.61, ALogP 3.86, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(C(=O)O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: LGNIFPJJXFUZER-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.51, ALogP 6.37, HBA 2, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: FICUSZQKSIPECZ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 412.53, ALogP 6.17, HBA 2, HBD 2, PSA 57.53, QED 0.54