lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@H]1[C@@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: CPYPBXTZJKPBSH-ARJUCCIZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor delta 1 (Cl-DPDPE) transfected onto CHO cells
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.59, ALogP 4.22, HBA 5, HBD 1, PSA 51.16, QED 0.68
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@H]1[C@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: CPYPBXTZJKPBSH-DBEKVCBCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor delta 1 (Cl-DPDPE) transfected onto CHO cells
Measurement: EC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 459.59, ALogP 4.22, HBA 5, HBD 1, PSA 51.16, QED 0.68
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1(O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: URMJZNZDTMFUKD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 287.36, ALogP 3.8, HBA 3, HBD 1, PSA 63.37, QED 0.68
Compound (SMILES): N#Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIKey: APOXKSCRLNZDPC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D4 in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 266.35, ALogP 2.21, HBA 3, HBD 1, PSA 46.06, QED 0.93
Compound (SMILES): CN1Cc2oc(/C=C/C(=O)O)cc2C(c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIKey: VVYXHHKLSQVSJD-VQHVLOKHSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for retinoic acid receptor alpha induced lipogenesis in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.53, ALogP 5.3, HBA 3, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(o1)CCCC2c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: DOSXLPGCGUQSGK-DTQAZKPQSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for Retinoic acid receptor alpha activity in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 6.58, HBA 2, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: HSEUREIITKFFDC-DEWHWOIVSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 5.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1644.98
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: HSEUREIITKFFDC-NQHQVAJESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 5.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1644.98
Compound (SMILES): CC1(C)OC[C@@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: IVPPTWCRAFCOFJ-MOPGFXCFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 505.47, ALogP 3.52, HBA 8, HBD 1, PSA 111.6, QED 0.31
Compound (SMILES): CCOC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: HQEANUUDGAQVBA-FBIMIBRVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus niger
UniProt: P29853
Assay: Inhibition constant (Non competitive) of compound against Beta-galactosidase from Aspergillus niger
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 255.27, ALogP 0.13, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: JMGMYORMUHCVGM-RAIGVLPGSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibitor concentration against Beta-galactosidase from Aspergillus oryzae was tested at a dose of 1 mM
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 282.34, ALogP 0.44, HBA 5, HBD 3, PSA 85.94, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1
InChIKey: FLIOXLIZONFFSH-XMMPIXPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.6, ALogP 2.84, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): CC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-HSUXUTPPSA-N
Target: Neutral alpha-glucosidase AB (SINGLE PROTEIN), Homo sapiens
UniProt: Q14697
Assay: Concentration that causes 50% inhibition of mammalian alpha-mannosidase (golgi I) was determined in rat liver
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)C(O)[C@@H]1O
InChIKey: CLVUFWXGNIFGNC-KVTDHHQDSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Compound was tested for binding affinity against alpha-glucosidase
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2[C@H]1CN1CCCC1
InChIKey: YOLQXHYBPFPWEI-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity for opioid receptor mu sites
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 402.46, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H]1CN1
InChIKey: OUKGIXVCYSGPFV-YHVBFONYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.5, ALogP 3.9, HBA 2, HBD 2, PSA 42.17, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-JPYSNZGSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration required for intracellular cAMP accumulation by Melanocortin 5 receptor
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1570.8
Compound (SMILES): COc1ccc(CN[C@H]2CO[C@@H](C(c3ccccc3)c3ccccc3)CC2O)cc1
InChIKey: KRIXHIHYAWAVJT-QNRWSGHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT
Measurement: Ki = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): OC1C[C@H](C(c2ccccc2)c2ccccc2)OCC1NCCc1ccc(F)cc1
InChIKey: DTTQTDUZOHHUFF-DDJHWDJXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 405.51, ALogP 4.31, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): OC1C[C@H](C(c2ccccc2)c2ccccc2)OC[C@@H]1NCc1ccccc1
InChIKey: XXLPQPDHXVTHMM-LIDAZEJRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): COc1ccc(CNC2C[C@H](C(c3ccccc3)c3ccccc3)OC[C@@H]2O)cc1
InChIKey: RUVPTFYWDPFBOR-NCPLZGKYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): O[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)CC1NCc1ccccc1
InChIKey: KVFPFYVUWUNGRU-YDUIRMPASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): OC1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc(F)cc1
InChIKey: FLDLQCILZSMNPF-BGTNVORWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.49, ALogP 4.27, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]21
InChIKey: ZDDVINUQFJEMFL-HNAYVOBHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.93, ALogP 4.72, HBA 4, HBD 2, PSA 65.28, QED 0.57
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 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 = 1600 nM (pChEMBL 5.800000190734863)
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(NC4CC4c4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: VAIQCVDAELUCHP-AGUANMGMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 454.92, ALogP 1.48, HBA 8, HBD 4, PSA 125.19, QED 0.43
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 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 1 hr by competitive inhibition assay in presence of ATP
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 493.55, ALogP -0.19, HBA 9, HBD 7, PSA 172.7, QED 0.28
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), Homo sapiens
UniProt: P30411
Assay: Antagonism of the [Ca2+] efflux actions of the human Bradykinin receptor B2 (SK-N-SH neuroblastoma)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 702.84, ALogP 3.76, HBA 10, HBD 4, PSA 170.95, QED 0.11
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), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from nonlabor pregnant women
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), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from nonlabor pregnant women
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 766.94, ALogP 2.62, HBA 7, HBD 4, PSA 176.91, QED 0.3
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), Homo sapiens
UniProt: P30411
Assay: Antagonism of the [Ca2+] efflux actions of human Bradykinin receptor B2 (SK-N-SH neuroblastoma)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 706.87, ALogP 3.26, HBA 9, HBD 4, PSA 169.26, QED 0.15
Compound (SMILES): CC[C@H]1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NC[C@H]1C
InChIKey: HGHRCZOIYJBGPL-RKDXNWHRSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: In vitro antagonistic activity against human mineralocorticoid receptor (hMR)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: In vitro antagonistic activity against human mineralocorticoid receptor (hMR)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 311.3, ALogP 4.37, HBA 3, HBD 1, PSA 42.24, QED 0.8
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of DAMGO binding to human Opioid receptor mu 1
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 395.64, ALogP 4.73, HBA 3, HBD 0, PSA 9.72, QED 0.73
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor delta 1
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 485.59, ALogP 2.56, HBA 5, HBD 6, PSA 130.62, QED 0.25
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human cloned Opioid receptor kappa 1 using [3H]U-69593
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human cloned Opioid receptor kappa 1 using [3H]U-69593
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 550.74, ALogP 3.35, HBA 6, HBD 3, PSA 96.35, QED 0.47
Compound (SMILES): O=C(CCc1ccccc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: LZTYLQCFLVOYDH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]- NE uptake in HEK cells expressing norepinephrine transporter
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]- NE uptake in HEK cells expressing norepinephrine transporter
Measurement: IC50 > 10 nM (pChEMBL 8)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration of peptide at 50% maximal cAMP generation (10e-10 to 10e-4 M)
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1483.74
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1C
InChIKey: QDBZAAWPKCEIBY-ROUUACIJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: The compound was tested for binding affinity nisoxatine ligand
Measurement: Ki = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 335.5, ALogP 4.21, HBA 3, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): COc1cccc(C2CCC(NCCOc3ccccn3)CC2)c1
InChIKey: QEJVHQDLWUVNET-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towarda alpha-1D adrenergic receptor
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.44, ALogP 3.79, HBA 4, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: SHEZXZSIBXLQMP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towarda alpha-1D adrenergic receptor
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towarda alpha-1D adrenergic receptor
Measurement: Ki = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 380.53, ALogP 4.55, HBA 4, HBD 0, PSA 24.94, QED 0.76
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-hydroxytryptamine 7 human receptors
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 597.72, ALogP 2.53, HBA 6, HBD 4, PSA 127, QED 0.35
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: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 482.59, ALogP 3.99, HBA 7, HBD 4, PSA 122.03, QED 0.34
Compound (SMILES): C/C=C/CN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1
InChIKey: HHHAZGZTYBCEPX-QDLRQAPESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to stimulate binding to kappa-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes, blocked with 6 nM nor-binaltorphimine (nor-BNI)
Measurement: ED50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 435.61, ALogP 5.3, HBA 4, HBD 1, PSA 47.02, QED 0.57
Compound (SMILES): C/C=C/CN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: XHUJQXLCJLMOGR-OEUYHZQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to stimulate binding to mu-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes, blocked with 6000 nM CTAP
Measurement: ED50 = 4709 nM (pChEMBL 5.329999923706055)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 3 receptor
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 3 receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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]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: Effective concentration against human melanocortin 1 receptor in cAMP release assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): OC1C[C@@H](C(c2ccccc2)c2ccccc2)OCC1NCCc1ccc(F)cc1
InChIKey: DTTQTDUZOHHUFF-STEQJIOHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 405.51, ALogP 4.31, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): OC1C[C@H](C(c2ccccc2)c2ccccc2)OC[C@@H]1NCc1ccc(F)cc1
InChIKey: FLDLQCILZSMNPF-LIDAZEJRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.49, ALogP 4.27, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): OC1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccccc1
InChIKey: XXLPQPDHXVTHMM-BGTNVORWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): O[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)CC1NCc1ccccc1
InChIKey: KVFPFYVUWUNGRU-XQFMJXHWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)CC2O)c(OC)c1
InChIKey: YAZAWKGEFRFMGR-ONEXVHNNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.55, ALogP 4.14, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): COc1ccc(CNC2C[C@@H](C(c3ccccc3)c3ccccc3)OC[C@H]2O)cc1
InChIKey: RUVPTFYWDPFBOR-ZQWZXOJDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): COc1cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)CC2O)cc(OC)c1
InChIKey: MYJXITMYZFOWIL-ITNFAHLUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 433.55, ALogP 4.14, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](N)C(=O)O)cc1-c1cccc(C(F)(F)F)c1
InChIKey: ZSBSNYMQEXQWQT-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 366.34, ALogP 3.42, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): Cc1coc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12
InChIKey: QENBLMVKRYFDIR-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to D1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.16, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta expressed in CV1 cells by GAL4 transactivation assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): CC(C)[C@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
InChIKey: KXGOSZXOKPHJFK-NEPJUHHUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 298.31, ALogP 2.83, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C[C@@H]1C(=O)O[C@@H]2[C@H]1[C@@]13OC4OC(=O)[C@H](O)C45[C@H](C(C)(C)C)[C@@H](O)C(OC1=O)[C@]53[C@H]2O
InChIKey: KDKROYXEHCYLJQ-DDQXZYLESA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.4, ALogP -1.51, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCCC6[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: HJZFHFVNSCRUMR-UITDNDJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human opioid gamma receptor expressed in CHO cells assessed as inhibition of DAGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 805.07, ALogP 8.09, HBA 9, HBD 1, PSA 105.61, QED 0.08
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: AUJWWBGAFLMMKB-SMTRIPRVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 434.61, ALogP 5.87, HBA 5, HBD 0, PSA 34.59, QED 0.5
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: ZHTZIUSLOIZPHL-KNTDEHBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.64, ALogP 3.97, HBA 5, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4C)[C@@H](C2)N(C)CC[C@]315
InChIKey: RIURPOJYJOVIKD-FGNNMPKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 514.67, ALogP 4.28, HBA 5, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4Cl)[C@@H](C2)N(C)CC[C@]315
InChIKey: MZOINCAZOJZJFT-QVUVTZRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 535.08, ALogP 4.62, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: PJWLZVHHANRDDX-WJCIMCJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 545.64, ALogP 3.88, HBA 7, HBD 1, PSA 103.17, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4[N+](=O)[O-])[C@@H](C2)N(C)CC[C@]315
InChIKey: FMABZRUGTFUOAV-QVUVTZRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 545.64, ALogP 3.88, HBA 7, HBD 1, PSA 103.17, QED 0.32
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: DJZCBLWYODYYBU-NXBHRNTPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 1, PSA 69.26, QED 0.55
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: PRPILDKNAGXNHG-KDNTWPCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 486.61, ALogP 3.67, HBA 5, HBD 2, PSA 71.03, QED 0.63
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1Cl)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: JBOQQMROLOTLHB-QXBRHUNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 521.06, ALogP 4.32, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ATSAUJUUMADFLJ-ODGCDXHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 521.06, ALogP 4.32, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: JNSXETCCDYBEEE-ODGCDXHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 531.61, ALogP 3.57, HBA 7, HBD 2, PSA 114.17, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: XYKPUZDBFYADTM-BNSXOKBISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.63, ALogP 4.14, HBA 5, HBD 2, PSA 53.96, QED 0.62
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC/C=C/c1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: IPCUROXJWYEEMT-HZLTZPQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 507.07, ALogP 4.79, HBA 5, HBD 2, PSA 53.96, QED 0.55
Compound (SMILES): CO[C@@]12C=C[C@@]3([C@@H]4CN(C(=O)/C=C/c5ccccc5C)C[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KMRLAXVKJZMFFJ-LABJTRQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 510.63, ALogP 3.7, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): CO[C@@]12C=C[C@@]3([C@@H]4CN(C(=O)/C=C/c5ccc(C)cc5)C[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: IQUJPSZZBAYWMS-JBSWOLFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 510.63, ALogP 3.7, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): C=CCn1c(=O)c2[nH]c(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)nc2n(CC=C)c1=O
InChIKey: HCIZQLZOFGBZIE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against cAMP production in CHO cells transfected with human A2B adenosine receptor
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 530.59, ALogP 1.39, HBA 10, HBD 1, PSA 123.28, QED 0.32
Compound (SMILES): CCCCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: PAARPNZJZZBXBY-ZLPQYYEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 485.63, ALogP 4.89, HBA 4, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)CCc2ccccc2)C1C5
InChIKey: ZKVYRXMIRABJJO-DOSVXBPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 505.62, ALogP 4.55, HBA 4, HBD 3, PSA 77.59, QED 0.38
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(N)C1C5
InChIKey: WWWFZTYANOYXAV-NHHVUSELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 2.76, HBA 4, HBD 3, PSA 74.51, QED 0.57
Compound (SMILES): CCCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: ZLCHACBECUMKAL-SSNGLDLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.56, ALogP 4.19, HBA 4, HBD 3, PSA 60.52, QED 0.54
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NCCCc2ccccc2)C1C5
InChIKey: YTWJWDDYBVMLGJ-ZCPWPLGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 491.64, ALogP 5.02, HBA 4, HBD 3, PSA 60.52, QED 0.34
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)Cc2ccccc2)C1C5
InChIKey: KZCZLNDSDZJRFZ-LILGDFOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 491.59, ALogP 4.16, HBA 4, HBD 3, PSA 77.59, QED 0.4
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(CCCc2ccccc2)C1C5
InChIKey: PPEVMLHWEDYTPY-MZIILFHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 476.62, ALogP 6.07, HBA 3, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): CCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: LQSPBMZMOPAOOK-UKRMFAJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 457.57, ALogP 4.11, HBA 4, HBD 3, PSA 77.59, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NCCc2ccccc2)C1C5
InChIKey: ORZIUHFLZJAQAE-XJHIRHBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 477.61, ALogP 4.63, HBA 4, HBD 3, PSA 60.52, QED 0.4
Compound (SMILES): CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: KNIJPQOCIDQTJR-DYZJZLFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 401.51, ALogP 3.41, HBA 4, HBD 3, PSA 60.52, QED 0.62
Compound (SMILES): O=S(=O)(Cc1ccccc1I)Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
InChIKey: DXNOFPQQCQAJFH-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 495.39, ALogP 4.01, HBA 3, HBD 3, PSA 73.99, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: YBZHWDBTBCHQTH-XKVFNRALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptor of rat brain membranes
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 334.38, ALogP 0.4, HBA 8, HBD 4, PSA 112.66, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ZQSTWOIIMKNFPE-DSPGLSBSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptor of rat brain membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 368.82, ALogP 1.05, HBA 8, HBD 4, PSA 112.66, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QNQVVNSRYWTXJV-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.45, ALogP 0.87, HBA 9, HBD 4, PSA 125.55, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SWFAKCMFQWMXCM-QYVSTXNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from adenosine A1 receptor of rat whole brain
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 307.31, ALogP -0.99, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): CONC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FCAHXBLMILKKQK-QMWPFBOUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Effective concentration for cAMP production in CHO-KI cells stably transfected with human adenosine A2B receptor cDNA
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.27, ALogP -2.29, HBA 10, HBD 4, PSA 157.64, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UBRRRMDHTZACMR-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by beta scintillation counting analysis
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.43
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NVGGIHKSKVAPEY-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenylate cyclase via adenosine A1 receptors in rat fat cell membranes
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 375.43, ALogP 0.34, HBA 9, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): CCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: YARMLJBLGAQULU-IWCJZZDYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 361.4, ALogP -0.05, HBA 9, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): CCO[C@@]12Cc3c(oc4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: WGBLEWOROOAZNK-CSZVXOJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The ability of compound to inhibit [35S]GTP-delta-S binding in guinea pig caudate stimulated by U69,593 (Opioid receptor kappa 1) antagonist
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.54, ALogP 4.88, HBA 5, HBD 1, PSA 55.07, QED 0.62
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(OCC)[C@H]1C5
InChIKey: DIAAKKARDRDKAQ-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The ability of compound to inhibit [35S]GTP-delta-S binding in guinea pig caudate stimulated by U69,593 (Opioid receptor kappa 1) antagonist
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.53, ALogP 4.39, HBA 4, HBD 2, PSA 57.72, QED 0.61
Compound (SMILES): CN1CC[C@]23c4c5cccc4O[C@H]2C(=O)CC[C@@]3(NC(=O)/C=C/c2ccccc2Cl)[C@H]1C5
InChIKey: IMIGYXVXIBPZFP-MOXYHQKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 448.95, ALogP 3.53, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CCN1C[C@]2(COC(=O)c3cc([125I])ccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIKey: YMDRDNRMRZWDNG-INMQOWSXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]iodo-MLA binding in presence of mecamylamine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 808.71, ALogP 2.64, HBA 11, HBD 2, PSA 144.3, QED 0.22
Compound (SMILES): CCO[C@H](C)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)[C@@H]3C5
InChIKey: YLGFGFSODXCCQV-LJAXJJGUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor kappa 1 (U-69,593) transfected onto CHO cells
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 397.52, ALogP 3.04, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@H]1[C@@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: CPYPBXTZJKPBSH-ARJUCCIZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor kappa 1 (U-69,593) transfected onto CHO cells
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 459.59, ALogP 4.22, HBA 5, HBD 1, PSA 51.16, QED 0.68
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@H]1[C@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: CPYPBXTZJKPBSH-DBEKVCBCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor kappa 1 (U-69,593) transfected onto CHO cells
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 459.59, ALogP 4.22, HBA 5, HBD 1, PSA 51.16, QED 0.68
Compound (SMILES): N#Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIKey: APOXKSCRLNZDPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]8-OH-DPAT radioligand from porcine 5-hydroxytryptamine 1A receptor
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 266.35, ALogP 2.21, HBA 3, HBD 1, PSA 46.06, QED 0.93