lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cc(C)ccn3)CC2)c1.Cl.Cl
InChIKey: CRCRPVGVFIWNEN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]-spiperone from cloned human dopamine D3 receptor stably expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]-spiperone from cloned human dopamine D3 receptor stably expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition constant against [3H]citalopram in murine kidney cells transfected with human serotonin transporter.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition constant against [3H]citalopram in murine kidney cells transfected with human serotonin transporter.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against hMC4R using HEK293 cells was determined by measuring cAMP accumulation
Measurement: ED50 = 194 nM (pChEMBL 6.710000038146973)
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: Effective concentration against hMC1R using HEK293 cells was determined by measuring the cAMP accumulation
Measurement: EC50 = 0.1 nM (pChEMBL 10)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against hMC4R using HEK293 cells was determined by measuring cAMP accumulation at 50 uM
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
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: Effective concentration against hMC1R using HEK293 cells was determined by measuring the cAMP accumulation
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
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 = 6.166 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), Oryctolagus cuniculus
UniProt: P79218
Assay: In vitro functional activity towards Neurokinin NK2 receptor on isolated rabbit urinary bladder (RUB)
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
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), Oryctolagus cuniculus
UniProt: P79218
Assay: In vitro functional activity towards Neurokinin NK2 receptor on isolated rabbit urinary bladder (RUB)
Measurement: Kd = 1 nM (pChEMBL 9)
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), Oryctolagus cuniculus
UniProt: P79218
Assay: In vitro functional activity towards Neurokinin NK2 receptor on isolated rabbit urinary bladder (RUB)
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
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), Oryctolagus cuniculus
UniProt: P79218
Assay: In vitro functional activity towards Neurokinin NK2 receptor on isolated rabbit urinary bladder (RUB)
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
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), Oryctolagus cuniculus
UniProt: P79218
Assay: In vitro functional activity towards Neurokinin NK2 receptor on isolated rabbit urinary bladder (RUB)
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against serotonin transporter (SERT) labeled with [3H]-citalopram in rat brain striatal membrane.
Measurement: IC50 = 290.8 nM (pChEMBL 6.539999961853027)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against serotonin transporter (SERT) labeled with [3H]-citalopram in rat brain striatal membrane.
Measurement: IC50 = 75.8 nM (pChEMBL 7.119999885559082)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against serotonin transporter (SERT) labeled with [3H]-citalopram in rat brain striatal membrane.
Measurement: IC50 = 205.2 nM (pChEMBL 6.690000057220459)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against serotonin transporter (SERT) labeled with [3H]-citalopram in rat brain striatal membrane.
Measurement: IC50 = 231.8 nM (pChEMBL 6.630000114440918)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 6140 nM (pChEMBL 5.210000038146973)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 1555 nM (pChEMBL 5.809999942779541)
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-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant on human Somatostatin receptor type 2
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant on human Somatostatin receptor type 2
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 2 beta
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M2 was determined by measuring its ability to displace [3H]-AF-DX 384 from rat heart membranes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
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 M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M2 was determined by measuring its ability to displace [3H]-AF-DX 384 from rat heart membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
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 M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M2 was determined by measuring its ability to displace [3H]-AF-DX 384 from rat heart membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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 M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Ability to displace [3H](-)-quinuclidinyl benzilate(QNB) from M2 receptor in rat heart homogenate
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki > 1100 nM (pChEMBL 5.959000110626221)
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]DA uptake in rat striatal synaptosomes.
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
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]DA uptake in rat striatal synaptosomes.
Measurement: IC50 = 70.5 nM (pChEMBL 7.150000095367432)
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]DA uptake in rat striatal synaptosomes.
Measurement: IC50 = 5.88 nM (pChEMBL 8.229999542236328)
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]DA uptake in rat striatal synaptosomes.
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 18 nM (pChEMBL 7.75)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 2.72 nM (pChEMBL 8.5600004196167)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to adenosine A2a receptor
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
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), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
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), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
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), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
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), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 312.41, ALogP 3.77, HBA 4, HBD 1, PSA 65.21, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(CCOc4ccc(F)cc4)CC3)[C@@H]1CN2
InChIKey: AIWNTZODSQLIEU-RDPSFJRHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
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-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 462.59, ALogP 3.57, HBA 7, HBD 1, PSA 58.56, QED 0.68
Compound (SMILES): N#Cc1cccc(-c2ccc(C(CCN3CCCCC3)CNC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIKey: KFQLZTUZBWUFQD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 521.49, ALogP 7.31, HBA 3, HBD 2, PSA 68.16, QED 0.33
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGWCDYFHPBVQSW-WFAPNNQUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 721.21, ALogP 2.85, HBA 13, HBD 8, PSA 212.69, QED 0.05
Compound (SMILES): CCC(CC)C(=O)Nc1sc(-c2nc(CC(C)C)no2)c(C)c1C#N
InChIKey: PRNCDIPITKPRJZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of glucagon induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 360.48, ALogP 4.55, HBA 6, HBD 1, PSA 91.81, QED 0.78
Compound (SMILES): CCC(CC)C(=O)Nc1sc(-c2nc(Cc3ccc(Cl)cc3Cl)no2)c(C)c1C#N
InChIKey: KGZCDFKKMRYQMI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of glucagon induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 463.39, ALogP 6.25, HBA 6, HBD 1, PSA 91.81, QED 0.45
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 100 nM (pChEMBL 7)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 546.62, ALogP 4.33, HBA 6, HBD 2, PSA 111.52, QED 0.3
Compound (SMILES): CCO[C@H](Cc1ccc(OCC#CCOc2ccc(C[C@@H](OCC)C(=O)O)cc2)cc1)C(=O)O
InChIKey: UGFPTNGFIHAJIG-DNQXCXABSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 470.52, ALogP 3.21, HBA 6, HBD 2, PSA 111.52, QED 0.41
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 726.87, ALogP 8.17, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C(\C)C#Cc2ccc3c(c2)C(=O)c2cc(C#C/C(C)=C/COc4ccc(C[C@@H](OCC)C(=O)O)cc4)ccc2-3)cc1)C(=O)O
InChIKey: UTPUMVWOJOGZEJ-LJDMYVOOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 752.86, ALogP 7.72, HBA 7, HBD 2, PSA 128.59, 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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 678.82, ALogP 8.38, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): O=C(c1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: FUGOXCDTEZQMSW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 520.65, ALogP 6.53, HBA 6, HBD 2, PSA 64.01, QED 0.25
Compound (SMILES): C[C@H](CN1CCCC1)Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H](C)[C@@H]2c2ccc(O)cc2)cc1
InChIKey: VIXRRDVRFZSPNR-GEXBOQGPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 459.59, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CN(C3CCCCC3)C2)CC1
InChIKey: AKSYORBMAMSWCJ-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 656.29, ALogP 4.16, HBA 6, HBD 1, PSA 93.27, QED 0.39
Compound (SMILES): CN1CCC(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: FUBOZXNTGAUCJQ-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 616.23, ALogP 3.23, HBA 6, HBD 1, PSA 93.27, QED 0.44
Compound (SMILES): CCN1CCC(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: ZWCDQIOYZKGLHO-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 630.25, ALogP 3.62, HBA 6, HBD 1, PSA 93.27, QED 0.41
Compound (SMILES): CC(C)CCN1CC(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)C1
InChIKey: PLOZBJBFXZHZFF-GDLZYMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 644.28, ALogP 3.87, HBA 6, HBD 1, PSA 93.27, QED 0.36
Compound (SMILES): Nc1nc(C#CCOc2ccc(F)c(Cl)c2)cn2nc(-c3ccco3)nc12
InChIKey: FXUCHISRXZKSAL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 383.77, ALogP 3.19, HBA 7, HBD 1, PSA 91.47, QED 0.55
Compound (SMILES): Cn1nc(OCC#Cc2cn3nc(-c4ccco4)nc3c(N)n2)cc1C(F)(F)F
InChIKey: GWPPGBNJEPCADW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 403.32, ALogP 2.15, HBA 9, HBD 1, PSA 109.29, QED 0.52
Compound (SMILES): O=C1COc2ccc(OC3CCN(CCOc4cccc5[nH]ccc45)CC3)cc2N1
InChIKey: YUGGSPPVYUNNGK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.47, ALogP 3.42, HBA 5, HBD 2, PSA 75.82, QED 0.65
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against cytosolic human carbonic anhydrase II
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 600.89, ALogP 5.45, HBA 6, HBD 2, PSA 138.78, QED 0.39
Compound (SMILES): CC[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: MYPYUWTXZVADBB-LVRGLSNDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 477.63, ALogP 6.18, HBA 6, HBD 2, PSA 62.16, QED 0.42
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration towards human melanocortin-4 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
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: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor in presence of 2% human serum albumin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.99, ALogP 5.96, HBA 4, HBD 1, PSA 69.39, QED 0.39
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CC2CCC1N2CCOc1cccc2c1OCCO2
InChIKey: DJNWXEYVXXAHII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1A receptor expressed in CHO cells was determined using [3H]8-OH-DPAT radioligand
Measurement: Ki = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.49, ALogP 4.64, HBA 4, HBD 1, PSA 46.72, QED 0.68
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 3 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
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: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
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: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC4R expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 1 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 405.51, ALogP 4.31, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): c1ccc(Oc2nc(NC3CC4CCC3C4)c3nc[nH]c3n2)cc1
InChIKey: PNRSPEFTETXGNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Percent inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 321.38, ALogP 3.75, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): c1ccc(Nc2nc(NC3CC4CCC3C4)c3nc[nH]c3n2)cc1
InChIKey: SLLSODGWHDUMRG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Percent inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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: 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 = 10600 nM (pChEMBL 4.96999979019165)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation
Measurement: IC50 = 822 nM (pChEMBL 6.079999923706055)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of [3H]WIN-35428 binding to human dopamine transporter expressed in canine kidney cells
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.36, ALogP 3.41, HBA 4, HBD 1, PSA 72.24, QED 0.69