lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]21
InChIKey: ZDDVINUQFJEMFL-HNAYVOBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N.Cl
InChIKey: ZEBNDUQLNGYBNL-VEIFNGETSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to dopamine transporter
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.93, ALogP 4.72, HBA 4, HBD 2, PSA 65.28, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@]12C[C@H]1[C@H](CO)[C@@H](O)[C@H]2O
InChIKey: PNZMMPDHUWWITO-CEQXEPLDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 277.28, ALogP -1.53, HBA 8, HBD 4, PSA 130.31, QED 0.52
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(F)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: QLKCAKIBINXIIQ-KZOVSVDNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 446.87, ALogP 1.26, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(OC)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ABUUWIZJEMSEFP-KYOARWNFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 488.93, ALogP 1.14, HBA 10, HBD 4, PSA 143.65, QED 0.36
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(SC)nc31)[C@H](O)[C@@H]2O
InChIKey: TUKMYFNCYLCVRZ-YIVQXCEWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 474.97, ALogP 1.84, HBA 9, HBD 4, PSA 125.19, QED 0.31
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C#CCO)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: INPIRGBAZWMHDG-LIGBSTKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.93, ALogP 0.46, HBA 9, HBD 5, PSA 145.42, QED 0.26
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: VAIQCVDAELUCHP-AGUANMGMSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activation of human adenosine A2B receptor
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 454.92, ALogP 1.48, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: GKBJUUNWOIEUDP-VOIPTAPHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to rat adenosine A3 receptor in CHO cells
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 372.43, ALogP 0.21, HBA 8, HBD 4, PSA 125.19, QED 0.6
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4C5CCC4CC5)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: UUCCRTAQPHYBNO-WIFJAQMLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to rat adenosine A3 receptor in CHO cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 432.91, ALogP 1.11, HBA 8, HBD 4, PSA 125.19, QED 0.53
Compound (SMILES): CC(C)[C@@]1(O)[C@@H](OC(=O)c2cc[nH]c2)[C@@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]41C
InChIKey: URVDQZDQPQVIGE-ZORYXUITSA-N
Target: Ryanodine receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: A2AGL3
Assay: Binding affinity to ryanodine receptor in Mus musculus albino Swiss-Webster (mouse) brain
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 493.55, ALogP -0.19, HBA 9, HBD 7, PSA 172.7, QED 0.28
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C[C@H](SSc2ccc([N+](=O)[O-])cn2)C3[C@H]1C5
InChIKey: JMOFKGDTCJVAHC-BRECHORGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its binding affinity to Opioid receptor delta 1 in rat brain
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 473.58, ALogP 3.14, HBA 9, HBD 2, PSA 108.96, QED 0.39
Compound (SMILES): NCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)cc1
InChIKey: FJVDDQFNULKYMY-DEOSSOPVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 441.54, ALogP 3.68, HBA 3, HBD 5, PSA 112.04, QED 0.29
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCNCC2)c2ncccc21
InChIKey: NBCWZNPNBJLXDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 338.37, ALogP 0.61, HBA 6, HBD 2, PSA 90.46, QED 0.83
Compound (SMILES): CN(C)CCCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: BGSDZPMYFKKCJO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of Bradykinin receptor B2-mediated contractions of rat uterus smooth muscle
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 702.84, ALogP 3.76, HBA 10, HBD 4, PSA 170.95, QED 0.11
Compound (SMILES): NCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: CIZDAUBRPMKZKS-HHHXNRCGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human sst4 receptor expressed in CHO-K1 cells
Measurement: Ki = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 499.66, ALogP 4.09, HBA 3, HBD 4, PSA 103.25, QED 0.33
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AJVHBIHBNFGOHB-BZDRKYDISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against H197A mutant NK1 receptor using [125]SP radioligand in COS cells.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1546.77
Compound (SMILES): C[C@H](NC(=O)CN)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: XXUOOQREUFQRJA-AUIUKIKHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against H197A mutant NK1 receptor using [125]SP radioligand in COS cells.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1674.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: KHZMWMBLYZHOQJ-KXQLWDMUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from pregnant rats
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 754.89, ALogP 1.54, HBA 8, HBD 5, PSA 205.06, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: ILLSOIRJMQNTIA-YCTRJVDCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from pregnant rats
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 766.94, ALogP 2.62, HBA 7, HBD 4, PSA 176.91, QED 0.3
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)[O-])CC(=O)[O-])s1.[Zn+2]
InChIKey: LGWCXRWBAQYKFX-UHFFFAOYSA-L
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 717.75, ALogP -4.58, HBA 18, HBD 7, PSA 351.7, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)[O-])CC(=O)[O-])cc1.[Zn+2]
InChIKey: FFARHRJNWRFQNO-UHFFFAOYSA-L
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)[O-])CC(=O)[O-])cc1.[Zn+2]
InChIKey: WGBQLHXVDNAZSW-UHFFFAOYSA-L
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 729.79, ALogP -2.93, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: NSKPGTTUWOXHBF-HKBQPEDESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of Bradykinin receptor B2-mediated contractions of rat uterus smooth muscle
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 706.87, ALogP 3.26, HBA 9, HBD 4, PSA 169.26, QED 0.15
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2ccc(F)c3ccoc23)CC1
InChIKey: IVJVVSGUEHDXJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity determined against dopamine receptor D2 in rat caudate membranes using [3H]- raclopride as radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 420.48, ALogP 4.46, HBA 4, HBD 1, PSA 68.7, QED 0.66
Compound (SMILES): CC[C@@H]1CNc2cc3oc(=O)cc(C(F)(F)F)c3cc2[C@H]1CC
InChIKey: ABMNASWKARFNAA-ZJUUUORDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: In vitro antagonistic activity against human glucocorticoid receptor (hGR)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.33, ALogP 4.76, HBA 3, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): CC[C@H]1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NC[C@H]1C
InChIKey: HGHRCZOIYJBGPL-RKDXNWHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonistic activity against human progesterone receptor (hPR)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 311.3, ALogP 4.37, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): CC[C@@H]1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NC[C@H]1C
InChIKey: HGHRCZOIYJBGPL-BDAKNGLRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonistic activity against human progesterone receptor (hPR)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 311.3, ALogP 4.37, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1.O
InChIKey: CHUHEUVYBZLIPW-BOXHHOBZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.61, ALogP 4.51, HBA 4, HBD 1, PSA 73.48, QED 0.35
Compound (SMILES): c1ccc(CCSCc2ccc(-c3ccccc3CCc3nnn[nH]3)cc2)cc1
InChIKey: RAOXWVJENLEGBP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 400.55, ALogP 5.13, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): Cc1cccc(OCCCCCCN2CCN(C)CC2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: WYFKUBJWMBRINL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity at Vasopressin V2 receptor, performed using [3H]AVP on rat kidney
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 523.73, ALogP 6.4, HBA 6, HBD 0, PSA 46.42, QED 0.21
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CCN4CCOCC4)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: YYERVMPUPRTTKH-PJCXANEISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of deltorphin II binding to human Opioid receptor delta 1
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 494.77, ALogP 4.44, HBA 5, HBD 0, PSA 22.19, QED 0.58
Compound (SMILES): CCCCN1C[C@@H]2CN(c3ccccc3)C3(CCN([C@H]4CC[C@@H](C(C)C)CC4)CC3)[C@@H]2C1
InChIKey: ONYGZRIZWMUUQZ-WTVRZORLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of deltorphin II binding to human Opioid receptor delta 1
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 437.72, ALogP 5.9, HBA 3, HBD 0, PSA 9.72, QED 0.55
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(Cc4ccccc4)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: HNBRTZHHUJBJPW-XHMHJBHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of deltorphin II binding to human Opioid receptor delta 1
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 471.73, ALogP 6.3, HBA 3, HBD 0, PSA 9.72, QED 0.51
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CNC[C@@H]2CN3c2ccccc2)CC1
InChIKey: BTSZJCYVNKFSMU-PIATZUFCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of deltorphin II binding to human Opioid receptor delta 1
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 381.61, ALogP 4.39, HBA 3, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(C)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: TWXXTQVPYDAIBV-AGDMDRQQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of deltorphin II binding to human Opioid receptor delta 1
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 395.64, ALogP 4.73, HBA 3, HBD 0, PSA 9.72, QED 0.73
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CC4CC4)C[C@@H]2CN3c2ccc(F)cc2)CC1
InChIKey: IRIUYLHUDMRBPG-WXGXSRQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of deltorphin II binding to human Opioid receptor delta 1
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 453.69, ALogP 5.65, HBA 3, HBD 0, PSA 9.72, QED 0.57
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(c4ccccc4)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: LOBZSQQIHVCMDO-MEUHNNDBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of deltorphin II binding to human Opioid receptor delta 1
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.71, ALogP 6.31, HBA 3, HBD 0, PSA 9.72, QED 0.53
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CCO)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: PHEREHWNPUIWHS-QJXQVQFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of deltorphin II binding to human Opioid receptor delta 1
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 425.66, ALogP 4.1, HBA 4, HBD 1, PSA 29.95, QED 0.77
Compound (SMILES): N=C(N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: YSIUMFNOOTZOEV-KFDULEKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 499.62, ALogP 2.6, HBA 5, HBD 6, PSA 130.62, QED 0.24
Compound (SMILES): N=C(N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: FKUYTFLABOWAOR-NZHOUOPXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1
Measurement: Ki = 0.745 nM (pChEMBL 9.130000114440918)
Descriptors: MW 485.59, ALogP 2.56, HBA 5, HBD 6, PSA 130.62, QED 0.25
Compound (SMILES): CCN(C(C)C)[C@H]1COc2cccc(C(=O)NC(C)C)c2C1
InChIKey: HHGVGUFLXPKXPZ-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity at D1 receptor by measuring its ability to displace [3H]SCH-23390 from Dopamine receptor D1 in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 304.43, ALogP 2.86, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)NC(=O)c1cccc2c1C[C@@H](NC(C)C)CO2
InChIKey: CYHFTDWWMJQUST-GFCCVEGCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity at D1 receptor by measuring its ability to displace [3H]SCH-23390 from Dopamine receptor D1 in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 276.38, ALogP 2.13, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): NC(=O)c1cccc2c1C[C@@H](N)CO2
InChIKey: BSIXOZMGFYGXST-ZCFIWIBFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity at D1 receptor by measuring its ability to displace [3H]SCH-23390 from Dopamine receptor D1 in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 192.22, ALogP 0.05, HBA 3, HBD 2, PSA 78.34, QED 0.66
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C[C@H]2CC3CCC2C3)CC1
InChIKey: LJPUZFQIXKYVEE-LEOMRAHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 transfected on CHO cells was determined using [3H]Cl-DPDPE
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.47, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1/C=C/c1ccccc1
InChIKey: VQXLUBCLKVWIJN-VAWYXSNFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat Adenosine A3 receptor from CHO cells
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 341.41, ALogP 3.2, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): C[C@@]1(O)CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: VOSJYQCPCAXSLK-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 336.44, ALogP 3.45, HBA 4, HBD 1, PSA 56.49, QED 0.82
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@@H]1C(=O)N[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(C)C
InChIKey: FRYOMSQSMMVAIX-VCLLDZPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 507.68, ALogP 3.81, HBA 5, HBD 3, PSA 93.11, QED 0.55
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC[C@H]1Cc2ccc(O)cc2CN1
InChIKey: LJPJZWBRUZUDAA-BZPPDAAYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human cloned Opioid receptor mu 1 using [3H]DAMGO
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 451.66, ALogP 4.03, HBA 5, HBD 4, PSA 67.76, QED 0.51
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)CN(C)C
InChIKey: MPJMHWQKYUWWPT-UNHBOTDCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human cloned Opioid receptor mu 1 using [3H]DAMGO
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 550.74, ALogP 3.35, HBA 6, HBD 3, PSA 96.35, QED 0.47
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(C[C@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: XJXBTXINGWHTHD-RJCAOGMDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease (MMP-9)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 405.5, ALogP 0.68, HBA 5, HBD 5, PSA 141.75, QED 0.33
Compound (SMILES): COC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: FNAOGECRNHWQIQ-OMYXNUHHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat brain membrane
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCOC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: BBQBTBVMEIXHOV-INAZGPRKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat brain membrane
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.48, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CC(C)OC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: ZWDUVGVCDMVALX-NULCOVKLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat brain membrane
Measurement: Ki = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.51, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)OCc1ccccc1)C2
InChIKey: WAWPMGWFAVQLBK-XMHBYIEMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat brain membrane
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CC(C)COC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: KNECBCGCWFRQIK-XZZNXKJUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat brain membrane
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 443.53, ALogP 5.12, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)Oc1ccccc1)C2
InChIKey: ZIDNAYRQMWUUJP-YAXNMNFJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat brain membrane
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 463.52, ALogP 5.53, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)OCCc1ccccc1)C2
InChIKey: DRIBXSJXKXOFEM-WKTGJHSFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat brain membrane
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 491.58, ALogP 5.71, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): COS(=O)(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: FSOQDEAYUAFDSD-MAHYXTOZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat brain membrane
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.51, ALogP 3.65, HBA 5, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): O=C(Oc1ccccc1)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2
InChIKey: LACZVLCDJOLAFU-LWXYIGGYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat brain membrane
Measurement: Ki = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 449.5, ALogP 5.19, HBA 4, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIKey: BFXHWITVJAUCOT-NMLBAAHISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor by using [3H]CGS-21680 as radioligand
Measurement: Ki = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 369.43, ALogP 1.51, HBA 8, HBD 3, PSA 105.32, QED 0.6
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@H](C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OZCCPRJEWJXRBF-JUDYQFGCSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 145.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 337.46, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(CCc1ccccc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: LZTYLQCFLVOYDH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in HEK cells expressing dopamine transporter
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.52, ALogP 4.41, HBA 3, HBD 2, PSA 50.36, QED 0.41
Compound (SMILES): O=C(CCc1ccc(Br)cc1)N/C=C/NCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CEQQBJFDYJRGJS-FOCLMDBBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in HEK cells expressing dopamine transporter
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 515.4, ALogP 5.64, HBA 3, HBD 2, PSA 50.36, QED 0.33
Compound (SMILES): CC(=O)[C@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: TUEXZDIGHDGDGO-BXPNTNNBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1533.8
Compound (SMILES): CC(=O)[C@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: MWAZOIYNZZSBNG-CNHKDGHKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1483.74
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3ccccc3)c2c1
InChIKey: SBFWLGINQFNKPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 312.39, ALogP 3.91, HBA 2, HBD 2, PSA 37.05, QED 0.62
Compound (SMILES): COc1ccccc1OCCNCCCc1c[nH]c2ccccc12
InChIKey: STPTYZMDTOSUMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against human 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 324.42, ALogP 3.78, HBA 3, HBD 2, PSA 46.28, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc3cc[nH]c3c2)N2CCNCC2)cc1
InChIKey: IPRWUESTDNBXFH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 390.53, ALogP 3.64, HBA 3, HBD 2, PSA 51.37, QED 0.68
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5ccccc5C#N)CC4)cc23)CC1
InChIKey: NBZSOFCUUKJUJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5-hydroxytryptamine 1B receptor by measuring the inhibition of forskolin-stimulated cAMP formation
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 469.59, ALogP 3.19, HBA 6, HBD 0, PSA 63.05, QED 0.57
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5cccc6ccccc56)CC4)cc23)CC1
InChIKey: YQYCCALLKWCCSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5-hydroxytryptamine 1B receptor by measuring the inhibition of forskolin-stimulated cAMP formation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.64, ALogP 4.47, HBA 5, HBD 0, PSA 39.26, QED 0.41
Compound (SMILES): Cc1ccccc1CN1CCN(C(=O)COc2ccc3cccc(N4CCN(C)CC4)c3c2)CC1
InChIKey: LBZCSAKYODBTBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5-hydroxytryptamine 1B receptor by measuring the inhibition of forskolin-stimulated cAMP formation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.63, ALogP 3.62, HBA 5, HBD 0, PSA 39.26, QED 0.55
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)[C@H](C)c1c[nH]c2ccccc12
InChIKey: LWLWLSWDXYMACR-PAMFSDIKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined in guinea pig whole brain using [3H][4''-Cl-Phe4]-DPDPE as radioligand
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1089.22
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: LWLWLSWDXYMACR-DTEDLYEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined in guinea pig whole brain using [3H][4''-Cl-Phe4]-DPDPE as radioligand
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1089.22
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1C
InChIKey: QDBZAAWPKCEIBY-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of Dopamine uptake in male Sprague-Dawley rats using [3H]DA ligand
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 335.5, ALogP 4.21, HBA 3, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): COc1ccc(C2CCC(N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: PQGLTWUOVHNAGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1ccccc1C1CCC(N2CCN(c3ccccn3)CC2)CC1
InChIKey: FCPLDXWPGMEXLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc(C2CCC(NCCOc3ccccn3)CC2)c1
InChIKey: QEJVHQDLWUVNET-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined on human cloned Alpha-1A adrenoceptor
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.44, ALogP 3.79, HBA 4, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4cccc5ccccc45)CC3)CC2)c1
InChIKey: RBBSEEBITXSZAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 400.57, ALogP 5.7, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: SHEZXZSIBXLQMP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined on human cloned Alpha-1A adrenoceptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccc4OC)CC3)CC2)c1
InChIKey: ZNFGZJGKELODLV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined on human cloned Alpha-1A adrenoceptor
Measurement: Ki = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.53, ALogP 4.55, HBA 4, HBD 0, PSA 24.94, QED 0.76
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccc4)CC3)CC2)c1
InChIKey: XCLCSOAFYUDOLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 350.51, ALogP 4.54, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1CCCc1ccccc1
InChIKey: CJLMHMFDXCFFRR-DQEYMECFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: The compound was tested for binding affinity nisoxatine ligand
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.65, ALogP 6.21, HBA 3, HBD 0, PSA 11.41, QED 0.32
Compound (SMILES): C[C@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1
InChIKey: UDPONPQEXNUGCI-OALUTQOASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: The compound was tested for binding affinity nisoxatine ligand
Measurement: Ki = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.48, ALogP 3.9, HBA 3, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): C[C@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1CCCc1ccccc1
InChIKey: KRUBQUVNIYCARV-SVBPBHIXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: The compound was tested for binding affinity nisoxatine ligand
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 441.66, ALogP 6.24, HBA 3, HBD 0, PSA 9.72, QED 0.37
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3cc([N+](=O)[O-])ccc32)C[C@H](C)N1
InChIKey: MLOKWTVQPPKSAR-HOTGVXAUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: The compound was tested for binding affinity nisoxatine ligand
Measurement: Ki = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 366.47, ALogP 3.78, HBA 5, HBD 1, PSA 63.34, QED 0.55
Compound (SMILES): C[C@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)ccc32)C[C@H](C)N1
InChIKey: ZFYKCNUOELWCKS-GJZGRUSLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: The compound was tested for binding affinity of Sigma opioid receptor type 2 in rat liver membranes using [3H]DTG ligand
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 479.26, ALogP 5.39, HBA 3, HBD 1, PSA 20.2, QED 0.54
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3cc(N)ccc32)C[C@H](C)N1
InChIKey: DAVHXSIZTCBGJE-HOTGVXAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: The compound was tested for binding affinity of Sigma opioid receptor type 2 in rat liver membranes using [3H]DTG ligand
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 336.48, ALogP 3.45, HBA 4, HBD 2, PSA 46.22, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: KMLOBHZAEFITDB-MOPGFXCFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 450.58, ALogP 3.22, HBA 6, HBD 2, PSA 95.94, QED 0.54
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor human cloned receptorswithouteffect in HEK 293 cells using [3H]mesulergine 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): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)N(C)C)C3(C)C)CC1
InChIKey: YRBWUCJBVSLYTK-SVYKIPJPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro antagonism of OT-induced uterine contractions, against rat uterus by measuring pA2 value
Measurement: Kd = 1 nM (pChEMBL 9)
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](N)CCS(C)(=O)=O)C3(C)C)CC1
InChIKey: MWIASLNTAGRGGA-WAAQWYFXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro antagonism of OT-induced uterine contractions, against rat uterus by measuring pA2 value which refers to the negative logarithm of the molar concentration
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 58.6 nM (pChEMBL 7.230000019073486)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): C[C@H](CF)OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ISWUXQKIYIOEJI-INJVKGPASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition constant in rat serotonin transporter.
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
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), Rattus norvegicus
UniProt: P31652
Assay: Inhibition constant in rat serotonin transporter.
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
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: Effective concentration against hMC4R using HEK293 cells was determined by measuring cAMP accumulation
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 814.95, ALogP -0.29, HBA 9, HBD 10, PSA 306.69, QED 0.03
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](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: Effective concentration against hMC4R using HEK293 cells was determined by measuring cAMP accumulation
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
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 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 420.51, ALogP 3.18, HBA 5, HBD 1, PSA 66.15, QED 0.69
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), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stably expressed in CHO cells
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibitory constant on human somatostatin receptor 4
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibitory constant on human somatostatin receptor 4
Measurement: Ki > 10000 nM (pChEMBL 5)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine D2 receptor
Measurement: Ki = 3200 nM (pChEMBL 5.5)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity towards Sigma receptor type 1 was determined by measuring its ability to displace [3H](+)-pentazocine from guinea pig brain membrane
Measurement: Ki = 21.66 nM (pChEMBL 7.659999847412109)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity towards Sigma receptor type 1 was determined by measuring its ability to displace [3H](+)-pentazocine from guinea pig brain membrane
Measurement: Ki = 62.06 nM (pChEMBL 7.210000038146973)
Descriptors: MW 273.4, ALogP 2.71, HBA 5, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): N/C(=N\O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: LLSIOEGBVBQMDY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO 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(O)c2)[C@@H](C)C1
InChIKey: HHHAZGZTYBCEPX-QDLRQAPESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to stimulate binding to mu-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes
Measurement: ED50 = 28.6 nM (pChEMBL 7.539999961853027)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M4
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M4
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M4
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M4
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 662.92, ALogP 6.32, HBA 4, HBD 2, PSA 81.75, QED 0.21