lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: BTEKSSADBJLMGT-SANMLTNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain 1
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 604.75, ALogP 3.52, HBA 7, HBD 3, PSA 134.33, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NO)cc1
InChIKey: QRWJUWNAJTZLAE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 412.47, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: DLFIQQOMKGGVGI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 426.49, ALogP 3.52, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1
InChIKey: DKCCTYVLJMSFOG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity was evaluated against Angiotensin II receptor, type 2
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 544.7, ALogP 4.76, HBA 7, HBD 3, PSA 130.39, QED 0.28
Compound (SMILES): CN1CCc2cc3ccccc3n2CC1
InChIKey: XDQDEBKSCSUIEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 200.29, ALogP 2.13, HBA 2, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): c1ccc2c(c1)cc1n2CCNCC1
InChIKey: XORPZYQOYUSNCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 16.96, QED 0.66
Compound (SMILES): CC(=O)N1CC2CC(NC(=O)N3CC(C)(C)c4ccccc43)CC(C1)N2C
InChIKey: MTXRPDMJUTTWPL-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.5, ALogP 2.19, HBA 3, HBD 1, PSA 55.89, QED 0.82
Compound (SMILES): Clc1cccc(N2CC[N+]3(CCCC3)CC2)c1.[Br-]
InChIKey: MOCBDNXIQWEJNI-UHFFFAOYSA-M
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-hydroxy-2-(di-n-propylamino) tetralin binding from 5-hydroxytryptamine 1A receptor site in rat brain hippocampus
Measurement: Ki = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 251.78, ALogP 2.77, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21
InChIKey: XZEFMZCNXDQXOZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 346.82, ALogP 2.63, HBA 6, HBD 3, PSA 91.12, QED 0.66
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C(C)C(=O)C(OC)=C(OC)C3=O)O2)O1
InChIKey: GAPNHSVXBAWFHD-QQSYFFQDSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of complex I activity was determined by NADH oxidase assay using bovine heart submitochondrial particles.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 691, ALogP 8.99, HBA 8, HBD 2, PSA 111.52, QED 0.06
Compound (SMILES): COc1cc(-c2c(C)c3cccc4c3n2CC(CCN2CCN(c3cc(C)ccn3)CC2)O4)ccc1O
InChIKey: NJNGWQSMOHNUIR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat neutrophils as inhibition of A 23,187-induced LTB4 production
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 498.63, ALogP 5.01, HBA 7, HBD 1, PSA 62.99, QED 0.4
Compound (SMILES): CCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIKey: JSALLKVJVSPQDX-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat liver mitochondrial carnitine palmitoyltransferase 1 using [14C]palmitoyl-CoA radioligand
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 329.49, ALogP 1.25, HBA 3, HBD 2, PSA 81.26, QED 0.39
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)C(=O)NO)c(C)c1C
InChIKey: XBFJQKIHALLFRT-HHHXNRCGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 652.77, ALogP 3.54, HBA 9, HBD 2, PSA 137.95, QED 0.24
Compound (SMILES): CCCCCCCCOC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIKey: ZTANFHVWOWCBLM-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat liver mitochondrial carnitine palmitoyltransferase 1 using [14C]palmitoyl-CoA radioligand
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.44, ALogP 1.29, HBA 4, HBD 1, PSA 78.46, QED 0.43
Compound (SMILES): Cc1ccc(CC(=O)O)c(C=O)c1
InChIKey: MSWSZUNCYLRAIU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src SH2 domain in scintillation proximity binding assay (SPA)
Measurement: IC50 = 385000 nM (pChEMBL 3.4200000762939453)
Descriptors: MW 178.19, ALogP 1.43, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): O=C(O)C(C(=O)O)c1ccccc1
InChIKey: WWYDYZMNFQIYPT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against SH2 domain of human p60 c-Src tyrosine kinase using surface plasmon resonance (SPR) assay.
Measurement: IC50 = 2500000 nM (pChEMBL 2.5999999046325684)
Descriptors: MW 180.16, ALogP 0.94, HBA 2, HBD 2, PSA 74.6, QED 0.68
Compound (SMILES): Cc1ccc(N2CCN(CCC3Cn4c(-c5ccc(O)cc5)c(C)c5cccc(c54)O3)CC2)nc1
InChIKey: QWHSBYINCXCKII-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat neutrophils as inhibition of A 23,187-induced LTB4 production
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 468.6, ALogP 5, HBA 6, HBD 1, PSA 53.76, QED 0.45
Compound (SMILES): CC1(C)CCNc2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: YGNKRZFJEMNOCO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transactivation potency for Retinoic acid receptor alpha
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 305.38, ALogP 3.88, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: MHPMVINNZFKVDI-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic acid receptor alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 3.4, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C)cc2C(=O)NO)cc1
InChIKey: LKRHPZIUVGMVCY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 426.49, ALogP 3.52, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)C(Cc2ccc3ccccc3c2)C(=O)NO)cc1
InChIKey: JRBJMWFZOMECPK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 385.44, ALogP 2.74, HBA 5, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N(CCc2ccccc2)Cc2ccccc2)C(=O)NO)cc1
InChIKey: JHZJCJIBGMSGIO-WJOKGBTCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 659.76, ALogP 4.54, HBA 8, HBD 2, PSA 134.71, QED 0.14
Compound (SMILES): Cc1ccnc(N2CCN(CCC3Cn4c(-c5cc(C)c(O)c(C)c5)c(C)c5cccc(c54)O3)CC2)c1
InChIKey: MJROCKFCUPCOPX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat neutrophils as inhibition of A 23,187-induced LTB4 production
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 496.66, ALogP 5.62, HBA 6, HBD 1, PSA 53.76, QED 0.39
Compound (SMILES): Cc1cc([C@@H]2[C@@H](C)CCN2C)on1
InChIKey: NQBSDQBRFVMGNX-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 180.25, ALogP 2, HBA 3, HBD 0, PSA 29.27, QED 0.66
Compound (SMILES): COC(=O)CC1CC[C@@H](c2cc(C)no2)N1C
InChIKey: YVDTXXKBBTVDBU-AXDSSHIGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 238.29, ALogP 1.68, HBA 5, HBD 0, PSA 55.57, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N(C)C)C(=O)NO)cc1
InChIKey: KBNSLHCEOXXBKJ-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 493.54, ALogP 1.36, HBA 8, HBD 2, PSA 134.71, QED 0.37
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1cccc(C(F)(F)F)c1)N1CCCC1
InChIKey: VLIWPGHSXRUDNJ-MYGYKHERSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 434.5, ALogP 4.59, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CC(C)N1C(=O)CC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: ITBZJOLQGJHZTG-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transactivation potency for Retinoic acid receptor beta
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.44, ALogP 4.21, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): CC(C)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: FWDNWHLUDLUDBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-hydroxy-2-(di-n-propylamino) tetralin binding from 5-hydroxytryptamine 1A receptor site in rat brain hippocampus
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 238.76, ALogP 2.87, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1cccc2ccc(N)nc12
InChIKey: PMXFKGCLUAFLMH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 174.2, ALogP 1.83, HBA 3, HBD 1, PSA 48.14, QED 0.72
Compound (SMILES): OCCCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: QLIKXIFXWPYGPR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 282.34, ALogP 3.18, HBA 4, HBD 1, PSA 47.28, QED 0.71
Compound (SMILES): c1ccc(-n2cnc3cc(OCCCCN4CCOCC4)ccc32)cc1
InChIKey: MMCPIFMHHYLZBY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 351.45, ALogP 3.52, HBA 5, HBD 0, PSA 39.52, QED 0.61
Compound (SMILES): CC(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1)c1ccccc1
InChIKey: FSNYDNKPAXZSDJ-JVHFYALYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 618.78, ALogP 4.09, HBA 7, HBD 3, PSA 134.33, QED 0.14
Compound (SMILES): Cc1ccc(C(C(=O)O)C(=O)O)c(COC=O)c1
InChIKey: LNRVNQRJEUVSMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards Src protein tyrosine kinase SH2 domain using scintillation proximity binding assay (SPA)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 252.22, ALogP 0.92, HBA 4, HBD 2, PSA 100.9, QED 0.58
Compound (SMILES): COc1cc2c3c(c1)c(C)c(-c1cc(C)c(O)c(C)c1)n3CC(CCN1CCN(c3cc(C)ccn3)CC1)O2
InChIKey: DICOBUHJULWHPR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat neutrophils as inhibition of A 23,187-induced LTB4 production
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 526.68, ALogP 5.62, HBA 7, HBD 1, PSA 62.99, QED 0.35
Compound (SMILES): c1ccc(CCN2CCC(c3cc(-c4cccs4)[nH]n3)CC2)cc1
InChIKey: RQRBGNHBNQYSEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 337.49, ALogP 4.56, HBA 3, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): c1ccc(CCN2CCC(c3cc(C4CCCCC4)n[nH]3)CC2)cc1
InChIKey: XNFZPEDEZVYDIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 337.51, ALogP 4.88, HBA 2, HBD 1, PSA 31.92, QED 0.84
Compound (SMILES): c1ccc(CC2CC3CCC(C2)N3CCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: HPGMQJYYCFTPJC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat caudate putamen tissue
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 411.59, ALogP 6.28, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): Cc1ccc(C(OCCN2C3CCC2CC(Cc2ccccc2)C3)c2ccc(C)cc2)cc1
InChIKey: LZJLAUIZWIHTJG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat caudate putamen tissue
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 439.64, ALogP 6.9, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FYXKKUVBYAGWKK-VIJVRHQBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 530.71, ALogP 4.1, HBA 4, HBD 4, PSA 107.69, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N(Cc2ccccc2)Cc2ccccc2)C(=O)NO)cc1
InChIKey: OHEXZTLANVTJIV-SSEXGKCCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 645.73, ALogP 4.5, HBA 8, HBD 2, PSA 134.71, QED 0.15
Compound (SMILES): COc1ccc(C(OCCN2C3CCC2CC(Cc2ccccc2)C3)c2ccc(OC)cc2)cc1
InChIKey: BECWNOPVHQARAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat caudate putamen tissue
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 471.64, ALogP 6.3, HBA 4, HBD 0, PSA 30.93, QED 0.35
Compound (SMILES): Cc1ccc([C@H]2C[C@H]2C(=O)N2[C@H](C(=O)N3CCCC3)C[C@@H]3CCCC[C@@H]32)cc1
InChIKey: GGVZIOUZLAKIJT-MNVIUDHYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 380.53, ALogP 3.88, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): Fc1ccc(C(OCCN2CCC(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VMIZSAUBUHOYHI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat caudate putamen tissue
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.59, ALogP 6.81, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OC(C)(C)C(=O)NO)cccc2C(=O)NO)cc1
InChIKey: CXRZYJPQMZBWAW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 529.57, ALogP 2.87, HBA 8, HBD 4, PSA 154.5, QED 0.23
Compound (SMILES): CCCN1CCc2nn3ccccc3c2C1
InChIKey: URWBDIMBZFWGSF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity of compound measured against Dopamine receptor D1 from bovine striatal membranes using radioligand [3H]-SCH- 23390
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 215.3, ALogP 2.1, HBA 3, HBD 0, PSA 20.54, QED 0.76
Compound (SMILES): CC(C)Oc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: UGIHFRMZCNGEMK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 252.32, ALogP 3.81, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): c1ccc(-n2cnc3cc(OCC4CO4)ccc32)cc1
InChIKey: ROUJVMUSWKHDGG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 266.3, ALogP 2.8, HBA 4, HBD 0, PSA 39.58, QED 0.68
Compound (SMILES): O=C(CCCO)c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: KQJATLJCPMATTG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against Histamine H3 receptor for K+ evoked depolarization-induced release of [3H]histamine from synaptosomes of rat cerebral cortex
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 288.35, ALogP 2.38, HBA 4, HBD 2, PSA 75.21, QED 0.55
Compound (SMILES): C[C@@]12CCNC1Nc1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: ZTNAPMRRYAYAIK-DAFXYXGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against erythrocyte acetylcholinesterase (AChE) in humans.
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 309.37, ALogP 3.3, HBA 4, HBD 3, PSA 62.39, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1Cc1ccccc1)N1CCCC1
InChIKey: ZJOORZKUCNVYHT-CUUWFGFTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.53, ALogP 3.65, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): c1ccc(CCN2CCC(c3cc(-c4cccnc4)[nH]n3)CC2)cc1
InChIKey: XTZZQQZBOKCCIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 332.45, ALogP 3.89, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): c1ccc(CCN2CCC(c3cc(-c4ccccn4)[nH]n3)CC2)cc1
InChIKey: RWEPTLSUVVSWHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 332.45, ALogP 3.89, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Oc1ccc(C[C@@H]2CCCN2CCCCCCN2CCC[C@H]2Cc2ccc(O)c(O)c2)cc1O
InChIKey: VQJOREUOQIWUDM-ZEQRLZLVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 in rat striatal membranes using [3H]SCH-23390
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 468.64, ALogP 4.78, HBA 6, HBD 4, PSA 87.4, QED 0.28
Compound (SMILES): CC(C)N1CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: PELTVBAJLHDYJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transactivation potency for Retinoic acid receptor alpha; Not active
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 347.46, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OCC(=O)NO)cccc2C(=O)NO)cc1
InChIKey: CBMKHOZXSARYNG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 501.52, ALogP 2.09, HBA 8, HBD 4, PSA 154.5, QED 0.24
Compound (SMILES): CCCN(CCC)[C@H]1CCc2nn3ccccc3c2C1
InChIKey: PWWITWFCENNJEP-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity of compound measured against Dopamine receptor D1 from bovine striatal membranes using radioligand [3H]-SCH- 23390
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 271.41, ALogP 3.31, HBA 3, HBD 0, PSA 20.54, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cccc2N(C)C)cc1
InChIKey: IEYUPLSSJBQATP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 455.54, ALogP 3.28, HBA 6, HBD 2, PSA 99.18, QED 0.4
Compound (SMILES): CCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: HZMHWEPYSPUYHD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 252.32, ALogP 3.81, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(F)c3)nc(NCCO)nc21
InChIKey: PSCCDYUWFQSBBR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.37, ALogP 2.69, HBA 7, HBD 3, PSA 87.89, QED 0.64
Compound (SMILES): Oc1cccc2c1ncn2-c1ccccc1
InChIKey: BUROQXWUPWBHDF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)[C@@H]1C[C@@H]1c1ccc2ccccc2c1)N1CCCC1
InChIKey: DPNNDWVBKHGQMD-OLJVYXQXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.54, ALogP 4.34, HBA 2, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): COc1ccc([C@H]2C[C@H]2C(=O)N2C3CCC(CC3)[C@H]2C(=O)N2CCCC2)cc1
InChIKey: AODJDUWPJMBWRZ-QCRWKMLFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.5, ALogP 3.19, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCOC(CC(=O)[O-])C[N+](C)(C)C
InChIKey: WSVJUZMWTWKVKZ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat liver mitochondrial carnitine palmitoyltransferase 1 using [14C]palmitoyl-CoA radioligand
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 357.58, ALogP 3.92, HBA 3, HBD 0, PSA 49.36, QED 0.28
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccccc3)n2)cc1)C(=O)O
InChIKey: ZERSZVIQLKNOSD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.42, ALogP 3.74, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cccc(F)c3)n2)cc1)C(=O)O
InChIKey: NGCBWFOLJZBGAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.41, ALogP 3.88, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1ccccc1-c1nc(COc2ccc(CC(OC(C)C)C(=O)O)cc2)no1
InChIKey: LYKNWPZUOIVQJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 396.44, ALogP 4.04, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): COC(=O)CC[C@H](C(=O)NO)N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: NNJQHMKRPUPPNU-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 504.48, ALogP 2.73, HBA 7, HBD 2, PSA 122.24, QED 0.29
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(Cc4ccccc4Cl)CC3)[nH]n2)cc1
InChIKey: LKPNIBAOVAQLNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 386.33, ALogP 5.76, HBA 2, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): O=C(O)c1cc2c(cc1O)ncn2-c1ccccc1
InChIKey: FVMWOYILISEIBR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 254.25, ALogP 2.43, HBA 4, HBD 2, PSA 75.35, QED 0.74
Compound (SMILES): CCCN(CCCCCCN1CCC[C@@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1
InChIKey: NGGFFSQKRFAGBP-XMMPIXPASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 in rat striatal membranes using [3H]SCH-23390
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 470.65, ALogP 5.03, HBA 6, HBD 4, PSA 87.4, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cccc2C(F)(F)F)cc1
InChIKey: XRIJPQABKMSHIA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 480.46, ALogP 4.23, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CC(C)N1C(=O)CC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: VGLHTUDDTCWTJC-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transactivation potency for Retinoic acid receptor beta
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.44, ALogP 4.21, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: VSEYLDNPHYTJMJ-MHKBYQEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]-naloxone to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1076.31
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
InChIKey: LAIDMTFKQJDMKH-MHKBYQEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]-naloxone to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1061.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(Cl)cccc2C(=O)NO)cc1
InChIKey: MJUMZXKGECTNMD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.91, ALogP 3.86, HBA 5, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): CCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: JFCSRORENGKHOD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 238.29, ALogP 3.42, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): O=C(c1ccc(OCCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: MNUWWYQPZGZPGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against Histamine H3 receptor for K+ evoked depolarization-induced release of [3H]histamine from synaptosomes of rat cerebral cortex
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 284.36, ALogP 3.4, HBA 3, HBD 1, PSA 54.98, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)c3ccccc3C2)cc1
InChIKey: LVCISLFBKIUEBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-2 enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.43, ALogP 3.99, HBA 2, HBD 1, PSA 60.16, QED 0.76
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: BJHZSSYBTHEQGF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha was determined
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 532.44, ALogP 5.82, HBA 6, HBD 1, PSA 94.68, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCOCC2)C(=O)NO)cc1
InChIKey: PNFVQIZXXNBVJY-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 535.58, ALogP 1.13, HBA 9, HBD 2, PSA 143.94, QED 0.34
Compound (SMILES): CCCc1nc(C)n2c(O)nnc2c1Cc1ccc(NC(=O)c2ccccc2S(=O)(=O)O)cc1
InChIKey: OFHJUAWNPCMIJA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 481.53, ALogP 3.18, HBA 8, HBD 3, PSA 146.78, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C
InChIKey: KXRXWFZAMRSNDK-REWPJTCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 452.6, ALogP 2.93, HBA 4, HBD 4, PSA 107.69, QED 0.56
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)C1CC(c2ccccc2)C1)N1CCCC1
InChIKey: KMLGDAMISZWREF-ALAWOQLPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.51, ALogP 3.57, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1C(=O)O
InChIKey: KUEFIOPBQNNRCA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 268.27, ALogP 2.73, HBA 4, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): Cc1cc2c(cc1O)ncn2-c1ccccc1
InChIKey: UIFBZRWGJYZWIJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 224.26, ALogP 3.04, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2
InChIKey: GHRUXPKTGDSWGH-QFIPXVFZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 606.68, ALogP 2.54, HBA 9, HBD 3, PSA 152.79, QED 0.16
Compound (SMILES): O=C(Cc1ccc(Cl)nc1Cl)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: BYWFTPSLQLKVRP-NRFANRHFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain 1
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 646.58, ALogP 3.45, HBA 8, HBD 3, PSA 147.22, QED 0.11
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cccc2[N+](=O)[O-])cc1
InChIKey: FDKIFIWQKFBOTH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.46, ALogP 3.12, HBA 7, HBD 2, PSA 139.08, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
InChIKey: HQWSXGRKYMNJKY-OZXSUGGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 472.59, ALogP 3.65, HBA 4, HBD 4, PSA 107.69, QED 0.44
Compound (SMILES): CCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCC)O2)O1
InChIKey: XZNKTKFFQRIQAN-BZIXAJQCSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of complex I activity was determined by NADH oxidase assay using bovine heart submitochondrial particles.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.52, ALogP 3.96, HBA 4, HBD 2, PSA 58.92, QED 0.56
Compound (SMILES): c1ccc(CCN2CCC3(CCc4c3n[nH]c4-c3ccccc3)CC2)cc1
InChIKey: VOWFPVSNWUSCMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 357.5, ALogP 4.6, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN(C)C
InChIKey: KJJDJFMHYGBDRW-UGKGYDQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 381.52, ALogP 2.39, HBA 4, HBD 2, PSA 69.8, QED 0.83
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN=C(N)N
InChIKey: FQWUCVNQAHXSHM-PXNSSMCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 395.51, ALogP 1.11, HBA 4, HBD 4, PSA 130.96, QED 0.44
Compound (SMILES): CC(=N)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: HPIXXBOXOMPJNI-UGKGYDQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 394.52, ALogP 2.42, HBA 4, HBD 4, PSA 102.44, QED 0.46
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCC(C1CCCC1)C(F)(F)F)N1CCCC1
InChIKey: UOLCENYHJULYKC-JMESPPODSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.57, ALogP 5.31, HBA 2, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): COC(=O)CC[C@H](C(=O)NO)N(Cc1ccc(C)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: CYXDIIIHHNMFDN-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 495.51, ALogP 1.93, HBA 9, HBD 2, PSA 165.38, QED 0.2
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCC(c1ccccc1)C(F)(F)F)N1CCCC1
InChIKey: HLDBZYSTFIUFSZ-UZVDJONISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.55, ALogP 5.28, HBA 2, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)NCc1ccccc1
InChIKey: ICULFJDHZQTNRB-HOTGVXAUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 359.43, ALogP 0.91, HBA 4, HBD 2, PSA 89.95, QED 0.82
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: FRZBZMLGMSIYIV-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9XTA2
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from bovine brain
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 332.47, ALogP 2.53, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: IZUPBVBPLAPZRR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.34, ALogP 4.66, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): CCCc1nc(CO)n2nc(C)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PHBBPNFSCLBPLB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 440.51, ALogP 3.32, HBA 8, HBD 2, PSA 117.77, QED 0.4
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)cc(C2CCN(Cc3ccccc3)CC2)n1
InChIKey: UZSMYCXKQUZNLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 378.91, ALogP 4.76, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): Cc1cc(C=O)cc(C)c1OP(=O)(O)O
InChIKey: IVXCTZKBIJTNFY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain using surface plasmon resonance (SPR) assay
Measurement: IC50 = 5000000 nM (pChEMBL 2.299999952316284)
Descriptors: MW 230.16, ALogP 1.59, HBA 3, HBD 2, PSA 83.83, QED 0.61
Compound (SMILES): Cc1cc([C@@H]2CC[C@@H](c3ccccc3)N2C)on1
InChIKey: HUTZSALGHUJHBI-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.32, ALogP 3.49, HBA 3, HBD 0, PSA 29.27, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C(=O)NO)cc1
InChIKey: CVIQGUPMBGPAGG-HHHXNRCGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 624.72, ALogP 2.61, HBA 9, HBD 2, PSA 137.95, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(c3ccccn3)CC2)C(=O)NO)cc1
InChIKey: DYTIQDSIFLTTTG-XMMPIXPASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 611.68, ALogP 2.01, HBA 10, HBD 2, PSA 150.84, QED 0.24
Compound (SMILES): COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O
InChIKey: XJQPQKLURWNAAH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.43, ALogP 4.01, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN=[N+]=[N-]
InChIKey: OYKHLILMMFSQQP-PXNSSMCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 379.46, ALogP 3.14, HBA 4, HBD 2, PSA 115.32, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(C)=O)CC2)C(=O)NO)cc1
InChIKey: DVXDZENYHAGFRW-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 576.63, ALogP 0.96, HBA 9, HBD 2, PSA 155.02, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(Cc3ccncc3)CC2)C(=O)NO)cc1
InChIKey: KDKAPGZYSCFRSI-AREMUKBSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 625.7, ALogP 2.01, HBA 10, HBD 2, PSA 150.84, QED 0.23
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)[C@@H]1C[C@@H]1c1cccc(C(F)(F)F)c1)N1CCCC1
InChIKey: NYESJNSEALKTLB-QIWRWZBJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 420.48, ALogP 4.2, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC(=O)OC[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1)N2C
InChIKey: QOGFFZMORKGDEQ-MYBQVCMBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine Transporter Affinity against rat whole brain using [3H]WIN-35428 as radioligand
Measurement: IC50 = 2995 nM (pChEMBL 5.519999980926514)
Descriptors: MW 443.28, ALogP 2.86, HBA 5, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(O)cc1)[C@@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-OUZCYRFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its inhibitory potency against Opioid receptor delta 1 of Guinea pig ileum
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1O)N2C
InChIKey: QYYWMLHRGDGTBW-TVSZOZCSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine Transporter Affinity against rat whole brain using [3H]WIN-35428 as radioligand
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 445.25, ALogP 2.18, HBA 6, HBD 1, PSA 76.07, QED 0.57