lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C
InChIKey: DFHJAXSWKTWVHE-HKBOAZHASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 291.44, ALogP 4.78, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C
InChIKey: OEQJVUXXRVOFJA-AABGKKOBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.41, ALogP 4.39, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C[C@H]1N[C@@H]2Cc3ccccc3[C@H]1c1ccccc12
InChIKey: YLUIPTQLGSSAEQ-LQAWEQHXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.33, ALogP 3.41, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1
InChIKey: FUJPJAUUBOEUNG-DDNRCTTBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 458.54, ALogP 4.42, HBA 5, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CCN1C[C@]2(OC(=O)c3ccccc3N)CC[C@H](OC)[C@]34C1[C@@H](CC23)[C@@]1(O)C[C@H](OC)[C@H]2CC4[C@]1(O)[C@H]2OC
InChIKey: VSUODASNSRJNCP-AQQNIKNUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity of Norditerpenoid Alkaloids at rat neuronal alpha7-type nicotinic acetylcholine receptor
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 542.67, ALogP 1.85, HBA 9, HBD 3, PSA 123.71, QED 0.36
Compound (SMILES): CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@]7(OCO[C@@]7(C13)[C@@H](O)C24)C5[C@H]6OC
InChIKey: XTLROSDJDZHIIK-JXBMVEQUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity of Norditerpenoid Alkaloids at rat neuronal alpha7-type nicotinic acetylcholine receptor
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 479.61, ALogP 1.29, HBA 8, HBD 1, PSA 78.85, QED 0.61
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1cccc(C(F)(F)F)c1)C3.Cl
InChIKey: NAEUHVGJYGSIJV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1A adrenergic receptor expressed as pKi
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 459.47, ALogP 4.39, HBA 5, HBD 2, PSA 86.47, QED 0.59
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC(C)=O)[C@](O)(C13)[C@@H](OC)C24
InChIKey: IPWQJEONCUFCOR-QUVNMDIPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity of Norditerpenoid Alkaloids at rat neuronal alpha7-type nicotinic acetylcholine receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 710.82, ALogP 1.95, HBA 12, HBD 2, PSA 161.37, QED 0.28
Compound (SMILES): C/C=C/[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1
InChIKey: RYPUBAAPYASYPL-DITUQHFESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 434.57, ALogP 4.34, HBA 5, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S(C)(=O)=O)O1
InChIKey: ICIBPQZRYJPCHA-RUDDIRKCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 454.56, ALogP 2.86, HBA 6, HBD 1, PSA 89.9, QED 0.66
Compound (SMILES): CCCn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: YWHQPNSSLZNZSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor of rat frontal cortex
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 320.4, ALogP 4.04, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): CCc1ccc([C@H]2C[C@H]3CCC(N3)[C@H]2C(=O)OC)cc1
InChIKey: VQVUZWDWIQWSQU-GXRBRPDZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine (DA) transporter
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 273.38, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CSc1nc(N)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@]4(COP(=O)(O)O)C[C@H]34)c2n1
InChIKey: KBNSHGSDQAUBLG-SMWKGLLFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of [3H]5 binding to P2Y purinoceptor 1 expressed in Sf9 cells
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 467.34, ALogP 0.67, HBA 10, HBD 5, PSA 203.14, QED 0.22
Compound (SMILES): O[C@@H]1Cc2ccccc2[C@H]1NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: WAFWIRIIXUFABJ-KAYWLYCHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 456.59, ALogP 3.39, HBA 6, HBD 3, PSA 82, QED 0.4
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: FQABQZAJQNHBSV-LWIGBJQBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of [3H]5 binding to P2Y purinoceptor 1 expressed in Sf9 cells
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 435.27, ALogP 0.41, HBA 9, HBD 5, PSA 189.15, QED 0.38
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: NDCFGYFBDZLTJB-SMWKGLLFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of [3H]5 binding to P2Y purinoceptor 1 expressed in Sf9 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 469.72, ALogP 1.06, HBA 9, HBD 5, PSA 189.15, QED 0.29
Compound (SMILES): CNc1nc(SC)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: AVJWGKNPHWXPQA-JWUFEOHASA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of [3H]5 binding to P2Y purinoceptor 1 expressed in Sf9 cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 481.36, ALogP 1.13, HBA 10, HBD 5, PSA 189.15, QED 0.21
Compound (SMILES): CCCC/C=C/c1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@]4(COP(=O)(O)O)C[C@H]34)c2n1
InChIKey: FXDYKJMOVOJLMM-AOAKFMFPSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of [3H]5 binding to P2Y purinoceptor 1 expressed in Sf9 cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 517.42, ALogP 2.61, HBA 9, HBD 5, PSA 189.15, QED 0.22
Compound (SMILES): CNc1nc(C)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: YSADIEIHIAYFHX-YCWTYVPXSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of [3H]5 binding to P2Y purinoceptor 1 expressed in Sf9 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 449.3, ALogP 0.71, HBA 9, HBD 5, PSA 189.15, QED 0.37
Compound (SMILES): CNc1nc(F)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: RLPPFHVAEYLCJR-SMWKGLLFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of [3H]5 binding to P2Y purinoceptor 1 expressed in Sf9 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 453.26, ALogP 0.55, HBA 9, HBD 5, PSA 189.15, QED 0.29
Compound (SMILES): CCCCCCc1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@]4(COP(=O)(O)O)C[C@H]34)c2n1
InChIKey: QYNUEUAZUMURRB-BZIRYSOJSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of [3H]5 binding to P2Y purinoceptor 1 expressed in Sf9 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 519.43, ALogP 2.53, HBA 9, HBD 5, PSA 189.15, QED 0.2
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1
InChIKey: AZXMOBBALOXQIU-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 552.67, ALogP 7.14, HBA 6, HBD 2, PSA 101.66, QED 0.18
Compound (SMILES): CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: YQSQUWWQEJSFGZ-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 541.65, ALogP 6.21, HBA 7, HBD 2, PSA 104.9, QED 0.2
Compound (SMILES): CCC(=O)OCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)ccc1S(N)(=O)=O
InChIKey: WKJHSEBIIBEYLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 467.47, ALogP 3.97, HBA 6, HBD 1, PSA 104.28, QED 0.55
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc2cc3ncn(Cc4ccc(F)cc4)c3cc2c(=O)[nH]1
InChIKey: HXXAYMXHFNKBEO-JOCHJYFZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 604.71, ALogP 4.24, HBA 8, HBD 1, PSA 113.42, QED 0.27
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2
InChIKey: QWDITFKPXOAYGE-GXRBRPDZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine (DA) transporter
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 399.27, ALogP 3.47, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CC[C@H](N(C)C)C2)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1ccccc1
InChIKey: QWFCEVDDFSJYET-QFIPXVFZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 586.72, ALogP 4.51, HBA 9, HBD 1, PSA 113.68, QED 0.27
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1ccc(Cl)cc1
InChIKey: CJARGMIUILVFOW-JOCHJYFZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 621.16, ALogP 5.17, HBA 9, HBD 1, PSA 113.68, QED 0.24
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12
InChIKey: FRMZDOIYBVOLRB-CTTKVJGISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A human cloned receptors in HEK293 cells using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 597.72, ALogP 2.53, HBA 6, HBD 4, PSA 127, QED 0.35
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](NCNC(=O)c2cc(COCC#CCN3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)ccc2O)[C@H](O)[C@H](C)O1
InChIKey: TZYXGPPDPJEZFJ-WNBMOIISSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1070
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]1O[C@]12c1cccnc1
InChIKey: HCDOTKKMWJSPAV-FFIDVGPSSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human progesterone 17-alpha-hydroxylase.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 367.53, ALogP 4.69, HBA 3, HBD 1, PSA 45.65, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2
InChIKey: IBOZZWGMZPMXBO-VMXNZORSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine (DA) transporter
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2CC(=O)N(C)C
InChIKey: XPCJTQWBQHOTOA-CSKOPFHVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 456.32, ALogP 2.49, HBA 4, HBD 0, PSA 49.85, QED 0.52
Compound (SMILES): CN(Cc1ccccc1C(=O)NCC/C=C/c1ccccc1)C1CCc2cc(O)ccc2C1
InChIKey: IRORFLRVJUVJIZ-YRNVUSSQSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 440.59, ALogP 5.21, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: KXOXNFUDNMBMPL-VXKWHMMOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 2275 nM (pChEMBL 5.639999866485596)
Descriptors: MW 494.04, ALogP 3.5, HBA 8, HBD 3, PSA 89.44, QED 0.4
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)NC2CCS(=O)(=O)CC2)C3(C)C)CC1
InChIKey: NHFSDNUDNLFJAM-UZOCLWNNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]OT from binding to oxytocin receptor of rat uterus
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 686.96, ALogP 1.73, HBA 9, HBD 2, PSA 150.03, QED 0.36
Compound (SMILES): CCN(CC)[C@@H](CCS(C)(=O)=O)C(=O)N[C@H]1CC2CC[C@]1(CS(=O)(=O)N1CCN(c3ccccc3C)CC1)C2(C)C
InChIKey: WWZIAYWNIGKIJW-GLDBXLCOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]OT from binding to oxytocin receptor of rat uterus
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 610.89, ALogP 2.9, HBA 7, HBD 1, PSA 107.1, QED 0.39
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)NC2CCNCC2)C3(C)C)CC1
InChIKey: HMXQPALSYGFXPG-UZOCLWNNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]OT from binding to oxytocin receptor of rat uterus
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 637.91, ALogP 1.9, HBA 8, HBD 3, PSA 127.92, QED 0.34
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)N(C)C)C3(C)C)CC1
InChIKey: YRBWUCJBVSLYTK-SVYKIPJPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]OT from binding to oxytocin receptor of rat uterus
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 582.83, ALogP 2.12, HBA 7, HBD 1, PSA 107.1, QED 0.45
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)NC2CCOCC2)C3(C)C)CC1
InChIKey: RCRXYLXZXVEDIM-UZOCLWNNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]OT from binding to oxytocin receptor of rat uterus
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 638.9, ALogP 2.33, HBA 8, HBD 2, PSA 125.12, QED 0.38
Compound (SMILES): CN[C@@H](CCS(C)(=O)=O)C(=O)N[C@H]1CC2CC[C@]1(CS(=O)(=O)N1CCN(c3ccccc3C)CC1)C2(C)C
InChIKey: CZRITFDAPBAXMY-FFOYZSROSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]OT from binding to oxytocin receptor of rat uterus
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 568.81, ALogP 1.78, HBA 7, HBD 2, PSA 115.89, QED 0.44
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C2
InChIKey: HUBWQAUQKKUZCD-FQOZYLGISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]OT from binding to oxytocin receptor of rat uterus
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 530.74, ALogP 2.2, HBA 5, HBD 3, PSA 135.59, QED 0.47
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)NC2CCCCC2)C3(C)C)CC1
InChIKey: GTXWLWONMAPIRD-RCGJWBAQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]OT from binding to oxytocin receptor of rat uterus
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 636.93, ALogP 3.48, HBA 7, HBD 2, PSA 115.89, QED 0.38
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)N(CO)CO)C3(C)C)CC1
InChIKey: PDBNEQGDLMPFIX-SVYKIPJPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]OT from binding to oxytocin receptor of rat uterus
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 614.83, ALogP 0.76, HBA 9, HBD 3, PSA 147.56, QED 0.29
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H](N)CCS(C)(=O)=O)C2
InChIKey: SOXQJPCRICFUHO-IYVYVDDASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]OT from binding to oxytocin receptor of rat uterus
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.8, ALogP 2.37, HBA 6, HBD 2, PSA 126.64, QED 0.5
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1
InChIKey: MWIASLNTAGRGGA-WAAQWYFXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]OT from binding to oxytocin receptor of rat uterus
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 554.78, ALogP 1.52, HBA 7, HBD 2, PSA 129.88, QED 0.47
Compound (SMILES): CC(C)S(=O)(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12
InChIKey: YXPSGLDCAGRKRY-DHRITJCHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 435.51, ALogP 3.5, HBA 6, HBD 2, PSA 119.62, QED 0.45
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cc(C)ccn3)CC2)c1.Cl.Cl
InChIKey: CRCRPVGVFIWNEN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 354.45, ALogP 1.95, HBA 5, HBD 1, PSA 57.7, QED 0.86
Compound (SMILES): O=C(N/N=C/c1ccc(CS(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: CKWYFXYUZHBWET-HIWRWHBISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 576.98, ALogP 5.98, HBA 6, HBD 2, PSA 105.06, QED 0.2
Compound (SMILES): CN(C)c1ccc(C(=O)n2cc(/C=N/NC(=O)c3ccc(O)c(C#N)c3)c3ccccc32)cc1
InChIKey: FPTUBRWHVIAXAG-RWPZCVJISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.49, ALogP 3.74, HBA 7, HBD 2, PSA 110.72, QED 0.35
Compound (SMILES): N#Cc1cc(C(=O)N/N=C/c2cn(C(=O)CC3CCCC3)c3ccccc23)ccc1O
InChIKey: QBBCNWBRHZVOJU-VULFUBBASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 414.47, ALogP 4.2, HBA 6, HBD 2, PSA 107.48, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccc(CS(=O)(=O)C2CCCC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: UXNOWUAXELEINC-VULFUBBASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 470.98, ALogP 4.82, HBA 5, HBD 2, PSA 95.83, QED 0.4
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: HQCBREVTQLCAFL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 462.45, ALogP 5.54, HBA 4, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: YSNFHQGKNPQAPU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): C1=C(c2ccccc2)CCN(CCc2c[nH]c3ncccc23)C1
InChIKey: RRNSUOWXTVZIKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from cloned human dopamine D2 receptor stably expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 303.41, ALogP 3.89, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): C1=C(/C=C/c2ccccc2)CCN(CCc2c[nH]c3ncccc23)C1
InChIKey: XVYIADYYFNGCJZ-CMDGGOBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from cloned human dopamine D2 receptor stably expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 329.45, ALogP 4.45, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OC2CCCN2C(=O)OC(C)(C)C)cc1
InChIKey: QPTCZPZMKGBOEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 614.57, ALogP 7.02, HBA 7, HBD 1, PSA 88.93, QED 0.32
Compound (SMILES): C[C@H](CF)OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ISWUXQKIYIOEJI-INJVKGPASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition constant against [N-methyl-3H]WIN-35428 in murine kidney cells transfected with human dopamine transporter.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 339.84, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C[C@@H](CF)OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ISWUXQKIYIOEJI-XNQNRAEJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition constant against [N-methyl-3H]WIN-35428 in murine kidney cells transfected with human dopamine transporter.
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 339.84, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCC(N)=O
InChIKey: LYWDDHWBHODLCZ-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against hMC1R using HEK293 cells was determined by measuring the cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 800.75, ALogP 0.14, HBA 8, HBD 9, PSA 281.67, QED 0.04
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(OCC)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: DOAQTQYFNKQPTO-YGXYGYJOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration of compound was determined against hMC1R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 814.95, ALogP -0.29, HBA 9, HBD 10, PSA 306.69, QED 0.03
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1cccs1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: RFOJLIHUEQDUAJ-XFTNXAEASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against hMC1R using HEK293 cells was determined by measuring the cAMP accumulation
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 776.92, ALogP -0.63, HBA 9, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(N)=O
InChIKey: VGEQKPIZLOMRBH-SSNHPIBPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration of compound was determined against hMC1R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 781.92, ALogP -0.01, HBA 8, HBD 9, PSA 281.67, QED 0.03
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CC[C@@H](O)C4)cc3c2)cc1)N1CCOCC1
InChIKey: SCEIICQFBQDVDO-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 420.51, ALogP 3.18, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): O=C1CC(C(=O)N2CCC(N3CCCCC3)CC2)C(=O)NC[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: GLPPYWFTYFOLGJ-DUZVUGCVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 759.95, ALogP 3.26, HBA 6, HBD 5, PSA 155.74, QED 0.17
Compound (SMILES): O=C1C[C@@H](CC(=O)N2CCOCC2)C(=O)NC[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: NFVKJEFFJVAPHY-PMPXORTOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 692.82, ALogP 2.04, HBA 6, HBD 5, PSA 161.73, QED 0.19
Compound (SMILES): O=C(C[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)CNC1=O)NC1OC(CO)C(O)C(O)C1O
InChIKey: MAJNAZICSRKGLG-DPSFUIKSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 784.87, ALogP -0.91, HBA 10, HBD 10, PSA 251.44, QED 0.09
Compound (SMILES): O=C1CC(C(=O)N2CCOCC2)C(=O)NC[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: PSXLLTSIFWDAJY-YISFEVSRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 678.79, ALogP 1.65, HBA 6, HBD 5, PSA 161.73, QED 0.19
Compound (SMILES): O=C1CC(C(=O)NC(CO)CO)C(=O)NC[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: KTNKTXWFXSPETO-SCZDZCSISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 682.78, ALogP 0.26, HBA 7, HBD 8, PSA 201.75, QED 0.11
Compound (SMILES): C(=C/c1cccs1)\CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: BUYNJSNQNMUAMF-NTUHNPAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against dopamine transporter (DAT) labeled with [3H]WIN-35428 in rat brain striatal membrane.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 417.62, ALogP 6.67, HBA 3, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Fc1ccc(/C=C/CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: YDZYLPUMQSSILT-OWOJBTEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against dopamine transporter (DAT) labeled with [3H]WIN-35428 in rat brain striatal membrane.
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.56, ALogP 7.03, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): Fc1ccc(/C=C/CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: XAYIMTUFTYRXRB-BQYQJAHWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against dopamine transporter (DAT) labeled with [3H]WIN-35428 in rat brain striatal membrane.
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 429.58, ALogP 6.75, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): C(=C/c1ccccc1)\CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: DIPLLXKFFHRZGI-JLHYYAGUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against dopamine transporter (DAT) labeled with [3H]WIN-35428 in rat brain striatal membrane.
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 411.59, ALogP 6.61, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC(F)(F)F)c1CCC
InChIKey: KCKYGEHGCBXEMD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 453.53, ALogP 6.27, HBA 5, HBD 0, PSA 56.26, QED 0.42
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc(C(=O)O)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: PICDFDQFHOVESX-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was tested for binding activity against Cholecystokinin type B receptor from rat pancreatic tissue using [125]BH CCK-8 as radioligand
Measurement: IC50 = 6.69 nM (pChEMBL 8.180000305175781)
Descriptors: MW 428.45, ALogP 3.35, HBA 4, HBD 3, PSA 111.1, QED 0.59
Compound (SMILES): CC(C)(C)Nc1c(Nc2cccc(/C(=C\CCCC(=O)O)c3cccnc3)c2)c(=O)c1=O
InChIKey: VICNFVKMEAIXSQ-YBFXNURJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 433.51, ALogP 4.32, HBA 6, HBD 3, PSA 108.39, QED 0.34
Compound (SMILES): CC(C)(C(=O)NCCc1c[nH]c2ccccc12)c1cn2cc(Cc3ccccc3)nc(CCCN)c2n1
InChIKey: KVIKYOLALNLOME-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibitory constant on human Somatostatin receptor type 1
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 494.64, ALogP 4.33, HBA 5, HBD 3, PSA 101.1, QED 0.27
Compound (SMILES): NCCCc1nc(-c2c[nH]c3ccccc23)cn2cc(-c3ccccc3)nc12
InChIKey: AAYVGUAQQMAZPE-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibitory constant on human Somatostatin receptor type 1
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 367.46, ALogP 4.44, HBA 4, HBD 2, PSA 72, QED 0.48
Compound (SMILES): N[C@H]1CCCC[C@@H]1NC(=O)c1c2c(c3c4c(ncnc14)-c1ccccc1C3=O)N[C@@H]1CCCC[C@H]1N2
InChIKey: PYMJARYEQYKRFZ-INDMIFKZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 1
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.59, ALogP 3.99, HBA 7, HBD 4, PSA 122.03, QED 0.34
Compound (SMILES): CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.O=C(O)C(F)(F)F
InChIKey: RXCKNUNONUHMKM-JCOPYZAKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 682.87, ALogP 2.94, HBA 9, HBD 4, PSA 152.19, QED 0.11
Compound (SMILES): CN1CCC=C(c2nsnc2SCCF)C1
InChIKey: CPKWHOIMDNYZJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 was determined by measuring its ability to displace [3H]pirenzepine from bovine striatal membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 259.37, ALogP 2.32, HBA 5, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCF)C1
InChIKey: NQKPPQNBFQLLIZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 was determined by measuring its ability to displace [3H]pirenzepine from bovine striatal membranes
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 273.4, ALogP 2.71, HBA 5, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCF)C1
InChIKey: FXAIAFDSKSBSIL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 was determined by measuring its ability to displace [3H]pirenzepine from bovine striatal membranes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 301.46, ALogP 3.49, HBA 5, HBD 0, PSA 29.02, QED 0.57
Compound (SMILES): CN(C/C(=N\OC(F)F)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: FELFRZJBPKZKAO-NXEFEZKASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 678.43, ALogP 7.62, HBA 5, HBD 0, PSA 65.45, QED 0.18
Compound (SMILES): O=C(OC1CN2CCC1CC2)C(O)(CC=CI)c1ccccc1
InChIKey: MMUQVFDMUDOFSH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (PZ) from M1 receptor in rat cortex homogenate
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 427.28, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2C(=O)C(C/C=C/I)C/C=C/I)N3C)cc1
InChIKey: RKPWYMFEVAXQBZ-ZQDXIGBISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 589.3, ALogP 6.42, HBA 2, HBD 0, PSA 20.31, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@H]1c1ccc(-c3ccccc3)cc1)N2C
InChIKey: HGNMYGRBKGXPFK-NZKBUGBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition [3H]-cocaine binding to Cocaine receptor in rat striatal membranes.
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 335.45, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@H]1CCc1ccccc1)N2C
InChIKey: VYZGOBOLWNADBI-YKNYVSNTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition [3H]-cocaine binding to Cocaine receptor in rat striatal membranes.
Measurement: IC50 = 9.94 nM (pChEMBL 8)
Descriptors: MW 287.4, ALogP 2.89, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@H]1/C=C/c1ccccc1)N2C
InChIKey: MGDFZOLBVULOAN-CKKMBPIBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition [3H]-cocaine binding to Cocaine receptor in rat striatal membranes.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 285.39, ALogP 2.97, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@H]1OC(=O)c1ccc3ccccc3c1)N2C
InChIKey: OQQMHQMVUOHAAR-CEBOQPEMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition [3H]-cocaine binding to Cocaine receptor in rat striatal membranes.
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 353.42, ALogP 3.02, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): N/C(=N\O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: LLSIOEGBVBQMDY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 403.41, ALogP 1.65, HBA 10, HBD 3, PSA 158.67, QED 0.17
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cccc(CN)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: KJSWDFIBFZJKOY-TWNSHOTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 589.8, ALogP 5.49, HBA 6, HBD 2, PSA 87.62, QED 0.29
Compound (SMILES): CCn1nc(Cc2cccnc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: JGAITRDERWCFBO-ABAVYFCKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 587.78, ALogP 5.96, HBA 6, HBD 1, PSA 74.49, QED 0.32
Compound (SMILES): C/C=C/CN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@@H](C)C1
InChIKey: VRZFYAJIAPJACS-RUQZGRDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 3252 nM (pChEMBL 5.489999771118164)
Descriptors: MW 449.64, ALogP 5.6, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): C/C=C/CN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1
InChIKey: HHHAZGZTYBCEPX-QDLRQAPESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 435.61, ALogP 5.3, HBA 4, HBD 1, PSA 47.02, QED 0.57
Compound (SMILES): O=C(CCNC(=O)CNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC[C@H]1CCCN(CC2CCCCC2)C1
InChIKey: VWBQUAMKHIBZSG-JGCGQSQUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M3
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 622.85, ALogP 5.44, HBA 4, HBD 3, PSA 90.54, QED 0.21
Compound (SMILES): O=C(CCCCCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC[C@H]1CCCN(CC2CCCCC2)C1
InChIKey: STUWFURQGSMWES-UUWRZZSWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M3
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 607.88, ALogP 7.5, HBA 3, HBD 2, PSA 61.44, QED 0.14
Compound (SMILES): O=C(NC[C@H]1CCCN(CC2CCCCC2)C1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: UCBXWLPRAVDTBU-UZNICKRLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M3
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 688.96, ALogP 6.8, HBA 4, HBD 1, PSA 72.96, QED 0.23
Compound (SMILES): O=C(CCNC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC[C@H]1CCCN(CC2CCCCC2)C1
InChIKey: ZNXQAFLLESPBNZ-BYYXFNHRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M3
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 662.92, ALogP 6.32, HBA 4, HBD 2, PSA 81.75, QED 0.21
Compound (SMILES): O=C(CCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCC(=O)NC[C@H]1CCCN(CC2CCCCC2)C1
InChIKey: POGDAPYUQHRUOU-MGBGTMOVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M3
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 636.88, ALogP 5.83, HBA 4, HBD 3, PSA 90.54, QED 0.18
Compound (SMILES): C/C=C/CN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: XHUJQXLCJLMOGR-OEUYHZQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): O=C(CNC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC[C@H]1CCCN(CC2CCCCC2)C1
InChIKey: GVTZHKIAVNUTSV-GOJCVTOHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M3
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 648.89, ALogP 5.93, HBA 4, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CC(=O)O)cc4)cc3)nc2c1=O
InChIKey: PLUAHDYTKGOCOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to adenosine A1 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 491.5, ALogP 2.52, HBA 7, HBD 4, PSA 159.17, QED 0.27
Compound (SMILES): CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1C#N
InChIKey: FOYPNVLAYSNOIF-KDYLLFBJSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 322.41, ALogP 4.06, HBA 4, HBD 0, PSA 62.98, QED 0.8
Compound (SMILES): CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1F
InChIKey: QKNHYBFJWAQDHZ-AKAXFMLLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 315.39, ALogP 4.32, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1-c1ccsc1
InChIKey: KPQFFGITPXRODU-MOBUCQHHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 379.53, ALogP 5.91, HBA 4, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1C(=O)OC(C)C
InChIKey: WYDNNTDOTHTKMT-UWUNEBHHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 3428 nM (pChEMBL 5.460000038146973)
Descriptors: MW 383.49, ALogP 4.75, HBA 5, HBD 0, PSA 65.49, QED 0.53
Compound (SMILES): CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1N
InChIKey: SWTAQIBKNCOQHJ-AKAXFMLLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 312.41, ALogP 3.77, HBA 4, HBD 1, PSA 65.21, QED 0.87
Compound (SMILES): Cc1cc(CN2CCC[C@H]2CNc2nc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: RHIFGNLQIGAWJK-ZDUSSCGKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 395.43, ALogP 1.73, HBA 11, HBD 2, PSA 136.43, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(CCOc4ccc(F)cc4)CC3)[C@@H]1CN2
InChIKey: AIWNTZODSQLIEU-RDPSFJRHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 470.55, ALogP 2.68, HBA 8, HBD 1, PSA 67.79, QED 0.64
Compound (SMILES): CN1C[C@@H]2C(=NO[C@H]2CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: GHPKBFZQNLPFFZ-PTQQVUJNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for Alpha-2A adrenergic receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 402.54, ALogP 3.19, HBA 5, HBD 0, PSA 31.31, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CN2
InChIKey: MNYRTHFYWWGGTK-WDAWEKNVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 462.59, ALogP 3.57, HBA 7, HBD 1, PSA 58.56, QED 0.68