lovingscience/chembl-v37-raw-activities huggingface dataset:
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: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 541.65, ALogP 6.21, HBA 7, HBD 2, PSA 104.9, QED 0.2
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2
InChIKey: QWDITFKPXOAYGE-GXRBRPDZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 399.27, ALogP 3.47, HBA 3, HBD 1, PSA 38.33, QED 0.63
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor human cloned receptorswithouteffect in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 597.72, ALogP 2.53, HBA 6, HBD 4, PSA 127, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2
InChIKey: IBOZZWGMZPMXBO-VMXNZORSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: IC50 = 7.54 nM (pChEMBL 8.119999885559082)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.32, ALogP 2.49, HBA 4, HBD 0, PSA 49.85, QED 0.52
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: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 554.78, ALogP 1.52, HBA 7, HBD 2, PSA 129.88, QED 0.47
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cc(C)ccn3)CC2)c1.Cl.Cl
InChIKey: CRCRPVGVFIWNEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 354.45, ALogP 1.95, HBA 5, HBD 1, PSA 57.7, QED 0.86
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: HQCBREVTQLCAFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 5740 nM (pChEMBL 5.239999771118164)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human dopamine D4 receptor stably expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human dopamine D4 receptor stably expressed in HEK293 cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 329.45, ALogP 4.45, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): C[C@H](CF)OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ISWUXQKIYIOEJI-INJVKGPASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition constant in rat dopamine transporter.
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
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), Rattus norvegicus
UniProt: P23977
Assay: Inhibition constant in rat dopamine transporter.
Measurement: Ki = 6.06 nM (pChEMBL 8.220000267028809)
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](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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration of compound was determined against hMC4R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
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](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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration of compound was determined against hMC4R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 759.95, ALogP 3.26, HBA 6, HBD 5, PSA 155.74, QED 0.17
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC(F)(F)F)c1CCC
InChIKey: KCKYGEHGCBXEMD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 453.53, ALogP 6.27, HBA 5, HBD 0, PSA 56.26, QED 0.42
Compound (SMILES): CC(C)(C(=O)NCCc1c[nH]c2ccccc12)c1cn2cc(Cc3ccccc3)nc(CCCN)c2n1
InChIKey: KVIKYOLALNLOME-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory constant on human somatostatin receptor type 3
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory constant on human somatostatin receptor type 3
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
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: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against Neuropeptide Y receptor type 1 using [125I]PYY
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 482.59, ALogP 3.99, HBA 7, HBD 4, PSA 122.03, QED 0.34
Compound (SMILES): CN1CCC=C(c2nsnc2SCCF)C1
InChIKey: CPKWHOIMDNYZJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M3 was determined by measuring its ability to displace [3H]-N-methyl- Scopolamine from guinea pig ileum
Measurement: Ki > 10000 nM (pChEMBL 5)
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 M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M3 was determined by measuring its ability to displace [3H]-N-methyl- Scopolamine from guinea pig ileum
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
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 M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M3 was determined by measuring its ability to displace [3H]-N-methyl- Scopolamine from guinea pig ileum
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 301.46, ALogP 3.49, HBA 5, HBD 0, PSA 29.02, QED 0.57
Compound (SMILES): O=C(OC1CN2CCC1CC2)C(O)(CC=CI)c1ccccc1
InChIKey: MMUQVFDMUDOFSH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Ability to displace [3H]N-methylscopolamine (NMS) from M3 receptor in rat submaxillary gland homogenate
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 427.28, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): N/C(=N\O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: LLSIOEGBVBQMDY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.41, ALogP 1.65, HBA 10, HBD 3, PSA 158.67, QED 0.17
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki > 7463 nM (pChEMBL 5.126999855041504)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki = 1638 nM (pChEMBL 5.789999961853027)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241380 binding to adenosine A2b receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 491.5, ALogP 2.52, HBA 7, HBD 4, PSA 159.17, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(CCOc4ccc(F)cc4)CC3)[C@@H]1CN2
InChIKey: AIWNTZODSQLIEU-RDPSFJRHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.59, ALogP 3.57, HBA 7, HBD 1, PSA 58.56, QED 0.68
Compound (SMILES): COc1ccc2c(c1)C=C[C@@H]1C2=NO[C@H]1CN1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: UAHLUVNKSWGJEK-SVBPBHIXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 439.56, ALogP 4.41, HBA 5, HBD 0, PSA 37.3, QED 0.59
Compound (SMILES): CCNC(=O)N1C[C@@H]2C(=NO[C@H]2CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: SPMYVDNOOYXROZ-BSNUYDGMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 459.59, ALogP 3.29, HBA 5, HBD 1, PSA 60.41, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H]1CN2
InChIKey: DPWMWVBVQVDTJY-CVDCTZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.97, ALogP 3.32, HBA 7, HBD 1, PSA 58.56, QED 0.72
Compound (SMILES): CCOC(=O)N1C[C@@H]2C(=NO[C@H]2CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: CHKGJSUYXRACOM-BSNUYDGMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 460.58, ALogP 3.71, HBA 6, HBD 0, PSA 57.61, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CN2
InChIKey: UYRONJVHVBKEPX-HOFKKMOUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 472.59, ALogP 3.82, HBA 7, HBD 1, PSA 58.56, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)N(C)C[C@@H]1C2=NO[C@H]1CN1CCN(CCC/C(C)=C/c2ccccc2)CC1
InChIKey: JKWINILVOXJHQG-WTVFRJDWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 504.68, ALogP 4.37, HBA 7, HBD 0, PSA 49.77, QED 0.51
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(C[C@@H]2ON=C3c4ccccc4OC[C@H]32)CC1
InChIKey: MUUSOYWTPTTZII-BASMTRSQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.5, ALogP 3.13, HBA 5, HBD 0, PSA 37.3, QED 0.79
Compound (SMILES): C1=C[C@@H]2C(=NO[C@H]2CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: PKXHLBVPUHXZNH-CWPZKOGPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 385.51, ALogP 3.76, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ncccc5c4)CC3)[C@@H]1CN2
InChIKey: DDSYDFFJQMGTMM-LVXARBLLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.58, ALogP 3.21, HBA 8, HBD 1, PSA 71.45, QED 0.59
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(C[C@@H]2ON=C3c4ccccc4NC[C@H]32)CC1
InChIKey: HCMWMLSNHRNVSJ-BASMTRSQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 388.51, ALogP 3.16, HBA 5, HBD 1, PSA 40.1, QED 0.85
Compound (SMILES): COc1ccc2c(c1)C=C[C@@H]1C2=NO[C@H]1CN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: SATXLDNXPGMNQI-AIDJPXSQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 415.54, ALogP 3.77, HBA 5, HBD 0, PSA 37.3, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CN2
InChIKey: XWFFXPGAYIJUAN-ZPWQMVEJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 448.57, ALogP 3.18, HBA 7, HBD 1, PSA 58.56, QED 0.7
Compound (SMILES): c1ccc2c(c1)NC[C@@H]1C2=NO[C@H]1CN1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: WUSIUKLVFNJEHL-ZCYQVOJMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 412.54, ALogP 3.8, HBA 5, HBD 1, PSA 40.1, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CN2
InChIKey: JODRRUQCPGURFJ-FSTMKDAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.59, ALogP 3.57, HBA 7, HBD 1, PSA 58.56, QED 0.68
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C/C#Cc2ccc(C#C/C=C/COc3ccc(C[C@@H](OCC)C(=O)O)cc3)cc2)cc1)C(=O)O
InChIKey: PPRHTQAPLDSYQI-SEBWXRTRSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effective concentration for human peroxisome proliferator-activated receptor delta
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 622.71, ALogP 5.72, HBA 6, HBD 2, PSA 111.52, QED 0.2
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C/C#CC#C/C=C/COc2ccc(C[C@@H](OCC)C(=O)O)cc2)cc1)C(=O)O
InChIKey: UKQJLAUTRUKVLJ-LOUNYZONSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effective concentration for human peroxisome proliferator-activated receptor delta
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 546.62, ALogP 4.33, HBA 6, HBD 2, PSA 111.52, QED 0.3
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C(\C)C#Cc2ccc(C#C/C(C)=C/COc3ccc(C[C@@H](OCC)C(=O)O)cc3)cc2)cc1)C(=O)O
InChIKey: YOMDLKBBWMZRJD-DTVWLFMKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effective concentration for human peroxisome proliferator-activated receptor delta
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 650.77, ALogP 6.5, HBA 6, HBD 2, PSA 111.52, QED 0.17
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C(/C)C#Cc2ccc(-c3ccc(C#C/C(C)=C/COc4ccc(C[C@@H](OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O
InChIKey: UXLDJCPBPWANCD-MARCRERQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effective concentration for human peroxisome proliferator-activated receptor delta
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 726.87, ALogP 8.17, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): CCO[C@H](Cc1ccc(OCC/C=C/c2ccccc2)cc1)C(=O)O
InChIKey: ATOJSKIVMIIENM-CLOLKSBNSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effective concentration for human peroxisome proliferator-activated receptor delta
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 340.42, ALogP 4.2, HBA 3, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(/C(C)=C/COc4ccc(C[C@@H](OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O
InChIKey: WBNNGLSTECFJOB-LDHUANSBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effective concentration for human peroxisome proliferator-activated receptor delta
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 678.82, ALogP 8.38, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COS(N)(=O)=O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](OS(N)(=O)=O)C(C)(C)C5CC[C@]43C)C12
InChIKey: ZFMJBCDUMLVZJM-WFTXBCGFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against membrane bound tumor associated human carbonic anhydrase IX
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 600.89, ALogP 5.45, HBA 6, HBD 2, PSA 138.78, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CNCCN2C(=O)OC(C)(C)C)CC1
InChIKey: AUJXVLHOWUBHBM-IZLXSDGUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration towards human melanocortin-5 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 643.84, ALogP 4.17, HBA 6, HBD 3, PSA 120.08, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccsc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: IILDGMMYAPPHGT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human Prostanoid TP receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.99, ALogP 5.96, HBA 4, HBD 1, PSA 69.39, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2C[C@H]3CC[C@@H]2NC3)CC1
InChIKey: KHTORJRLHSSEND-NNTQFHGGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 5 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 568.78, ALogP 4.34, HBA 4, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: RBKDACLJKAMLFN-SRZPCRBBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@@H]3CCNC[C@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: HQLXQTOXHLBXLG-SRZPCRBBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: JPRKCJZGKZFHOW-URFYWOEGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 609.17, ALogP 6.23, HBA 6, HBD 2, PSA 83.03, QED 0.3
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: JPRKCJZGKZFHOW-PZNJHLMMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 609.17, ALogP 6.23, HBA 6, HBD 2, PSA 83.03, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CCCc3ccccc3C2N)CC1
InChIKey: ORPYCWJPNJKZIA-ZQTUWSNISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC3R expressed in CHO cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 635.29, ALogP 6.12, HBA 4, HBD 3, PSA 104.53, QED 0.32
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@@H]3CNCC[C@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: RBKDACLJKAMLFN-XUHOWKTBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: HQLXQTOXHLBXLG-XUHOWKTBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 3 receptor
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): OC1C[C@@H](C(c2ccccc2)c2ccccc2)OCC1NCCc1ccc(F)cc1
InChIKey: DTTQTDUZOHHUFF-STEQJIOHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.51, ALogP 4.31, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): c1ccc(Nc2nc(NC3CC4CCC3C4)c3nc[nH]c3n2)cc1
InChIKey: SLLSODGWHDUMRG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM
Measurement: Ki = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 320.4, ALogP 3.7, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): OC1C[C@H](C(c2ccccc2)c2ccccc2)OC[C@@H]1NCc1ccc(F)cc1
InChIKey: FLDLQCILZSMNPF-LIDAZEJRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 391.49, ALogP 4.27, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): OC1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccccc1
InChIKey: XXLPQPDHXVTHMM-BGTNVORWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): O[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)CC1NCc1ccccc1
InChIKey: KVFPFYVUWUNGRU-XQFMJXHWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)CC2O)c(OC)c1
InChIKey: YAZAWKGEFRFMGR-ONEXVHNNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 433.55, ALogP 4.14, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): COc1ccc(CNC2C[C@@H](C(c3ccccc3)c3ccccc3)OC[C@H]2O)cc1
InChIKey: RUVPTFYWDPFBOR-ZQWZXOJDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): COc1cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)CC2O)cc(OC)c1
InChIKey: MYJXITMYZFOWIL-ITNFAHLUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 433.55, ALogP 4.14, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): CNC(=O)c1ccccc1Sc1ccc(C)cc1[N+](=O)[O-]
InChIKey: NXQVAVZAULOMGQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expressed in human kidney cells
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 302.36, ALogP 3.41, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CNC(=O)c1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIKey: DGOLMTSTXLHVKN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expressed in human kidney cells
Measurement: Ki = 37.52 nM (pChEMBL 7.429999828338623)
Descriptors: MW 288.33, ALogP 3.11, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): COc1ccc(-c2cc3[nH]c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1
InChIKey: BUYWLMDHKBMZQX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatum
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5[nH]ccc5c4)CC3)cccc2n1
InChIKey: JXHMDZXULHHUPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 400.53, ALogP 4.22, HBA 4, HBD 1, PSA 44.39, QED 0.53
Compound (SMILES): C[C@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HXGMCPSJILOUIU-LROUJFHJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF-stimulated TrkA phosphorylation in NIH3T3 cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 423.47, ALogP 4.5, HBA 5, HBD 2, PSA 68.42, QED 0.39
Compound (SMILES): C[C@H]1c2c(c3c(n2Cc2ccccc2)[C@@H]2Oc4c(O)ccc5c4[C@@]24CCN(C)[C@H](C5)[C@]4(O)C3)CC2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CCN3C
InChIKey: UYHRAQBDMFVGNM-FJWUJMSZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human opioid receptor kappa 1 expressed in CHO cells
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 687.84, ALogP 4.16, HBA 9, HBD 5, PSA 121.79, QED 0.2
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: YHFFIZVSOADVRF-JEYPMZLKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 462.61, ALogP 5.94, HBA 2, HBD 3, PSA 60.16, QED 0.42
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: MLPROCBAZKTJHS-STWLZBDKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 463.6, ALogP 5.34, HBA 3, HBD 3, PSA 73.05, QED 0.46
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5c(n4Cc4ccccc4)[C@@H]4Oc6c(O)ccc7c6[C@@]46CCN(CC4CC4)[C@H](C7)[C@]6(O)C5)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YFEFMSMEIWBCRN-CLLGMEHYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human opioid receptor kappa 1 expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 751.92, ALogP 5.35, HBA 9, HBD 4, PSA 110.79, QED 0.21
Compound (SMILES): COC(=O)C1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(-c4cc(F)cc(F)c4)cc1)CN23
InChIKey: PTFCHFCOVWPZNY-UNVBVKJYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 395.45, ALogP 4.67, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): COC(=O)C1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(-c4ccc(F)c(F)c4)cc1)CN23
InChIKey: ZWSYVYDIGZMJAY-HKQQOHEJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 395.45, ALogP 4.67, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCCCOc1cc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C(=O)c1c(F)cccc1F
InChIKey: YDLIDSKVQPSYJF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.51, ALogP 3.74, HBA 7, HBD 3, PSA 137.4, QED 0.32
Compound (SMILES): CN(C)CC1CC2c3ccccc3Oc3ccccc3C2O1
InChIKey: KUCRPWOVGMMXDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 295.38, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cnccn3)sc2-n2cncn2)c1
InChIKey: IDBKPZKIXIAOMU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 346.38, ALogP 2.8, HBA 9, HBD 1, PSA 105.2, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cnccn3)sc2-n2ccnc2)c1
InChIKey: PPRXFZNIKRYLIS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 345.39, ALogP 3.4, HBA 8, HBD 1, PSA 92.31, QED 0.61
Compound (SMILES): Cc1nccn1-c1sc(Nc2cnccn2)nc1-c1cccc(C#N)c1
InChIKey: YNGFNKUXMJZNCR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 359.42, ALogP 3.71, HBA 8, HBD 1, PSA 92.31, QED 0.6
Compound (SMILES): COc1cc2c(cc1N1CCN(C)CC1)N(C(=O)Cc1cccc([N+](=O)[O-])c1)CC2
InChIKey: KQAZXGGJWOJJAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 410.47, ALogP 2.49, HBA 6, HBD 0, PSA 79.16, QED 0.56
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Cc1cccc([N+](=O)[O-])c1)CC2
InChIKey: HBJJOFXBBJNZHP-CALCHBBNSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.53, ALogP 3.26, HBA 6, HBD 0, PSA 79.16, QED 0.53
Compound (SMILES): O=C1c2ccccc2C(=O)N1C1C=C(C#Cc2ccccn2)CCC1
InChIKey: AJBNCPAXQVKUKD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 = 5249 nM (pChEMBL 5.28000020980835)
Descriptors: MW 328.37, ALogP 3.21, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): C(#Cc1ccccn1)C1=CC(N2CCOCC2)CCC1
InChIKey: MCJNQTKTSWIMGK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 268.36, ALogP 2.24, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CCCCCOc1ccccc1C(O)C/C=C\CCCC(=O)OC
InChIKey: LZIMGBTYAMFZEJ-ALCCZGGFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 334.46, ALogP 4.58, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCCCCOc1ccccc1C(O)C/C=C\CCCC(=O)[O-].[Na+]
InChIKey: VMPSLCBWTZABEE-YHSAGPEESA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.43, ALogP 4.49, HBA 3, HBD 2, PSA 66.76, QED 0.44
Compound (SMILES): CCCCCOc1nc2ccccc2cc1C(O)C/C=C\CCCC(=O)OC
InChIKey: IKYCKIQRJZRAQA-ALCCZGGFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 385.5, ALogP 5.13, HBA 5, HBD 1, PSA 68.65, QED 0.31
Compound (SMILES): CCCCCOc1cc2ccccc2cc1C(O)C/C=C\CCCC(=O)[O-].[Na+]
InChIKey: WGSRRQCWJQZRIW-YHSAGPEESA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 370.49, ALogP 5.64, HBA 3, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CCCCCOc1nc2ccccc2cc1C(O)C/C=C\CCCC(=O)[O-].[Na+]
InChIKey: CYWMTUOXZDWGNS-YHSAGPEESA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.48, ALogP 5.04, HBA 4, HBD 2, PSA 79.65, QED 0.4
Compound (SMILES): CCCCCOc1nc2ccccc2cc1C(O)CCCCCC(=O)[O-].[Na+]
InChIKey: GUSUQPHAZSNELQ-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 359.47, ALogP 4.87, HBA 4, HBD 2, PSA 79.65, QED 0.53