lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: ZOJMJLMSZDGBHC-NRFANRHFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 455.92, ALogP 3.78, HBA 4, HBD 1, PSA 91.75, QED 0.59
Compound (SMILES): CCCCN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: KYRHHTFKIXWPJS-DVECYGJZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 431.49, ALogP 3.38, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2[C@@H](C(=O)NO)C(C)(C)SCC[C@H]2c2ccccc2)cc1
InChIKey: KMLOBHZAEFITDB-OALUTQOASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 450.58, ALogP 3.22, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N[C@H](C)C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIKey: JCHYHJUTOPKYNB-YCASGBEESA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase from human hepatoma cells (HepG2)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 549.02, ALogP 3.18, HBA 7, HBD 3, PSA 134.63, QED 0.41
Compound (SMILES): [3H]c1nc(CCCC)n(Cc2ccc(C(=O)O)cc2)c1CNc1ccccc1C(=O)O
InChIKey: CYMNUSLALCTFLJ-UUEKIZJGSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: The compound was evaluated for the direct binding of tritiated compound to the recombinant Angiotensin II receptor, type 1 stably expressed in CHO cells.
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 407.47, ALogP 4.28, HBA 5, HBD 3, PSA 104.45, QED 0.46
Compound (SMILES): [3H]c1nc(CCCC)n(Cc2ccc(C(=O)O)cc2)c1C([3H])Nc1cc(N=[N+]=[N-])ccc1C(=O)O
InChIKey: OUSOYKNKOOGMSZ-DHYWZCAUSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: The compound was evaluated for the direct binding of tritiated compound to the recombinant Angiotensin II receptor, type 1 stably expressed in CHO cells.
Measurement: Kd = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 448.48, ALogP 5.22, HBA 6, HBD 3, PSA 153.21, QED 0.21
Compound (SMILES): [3H]c1ccc(S(=O)(=O)NC(=O)c2ccc(Cn3c(CNc4ccccc4C(=O)O)cnc3CCCC)cc2)c(Cl)c1
InChIKey: FFFCMSOLUADUNO-XHHURNKPSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: The compound was evaluated for the direct binding of tritiated compound to the recombinant Angiotensin II receptor, type 1 stably expressed in CHO cells.
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 581.09, ALogP 5.36, HBA 7, HBD 3, PSA 130.39, QED 0.21
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NC/C=C/c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
InChIKey: HRLBCSJZOFMEKH-TWYFDOCPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 560.48, ALogP 6.63, HBA 4, HBD 2, PSA 80.32, QED 0.23
Compound (SMILES): N#C/C(C(=O)Nc1ccc(/C=C\c2ccc(Cl)cc2)cc1)=C(/O)C1CC1
InChIKey: YNTMYIJMGKWPBD-SKSIYUIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.83, ALogP 5.19, HBA 3, HBD 2, PSA 73.12, QED 0.33
Compound (SMILES): O=C(O)Cc1nn(Cc2noc(-c3ccccc3C(F)(F)F)n2)c(=O)c2ccccc12
InChIKey: ZOWZXIMUMZOCHJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 430.34, ALogP 3.14, HBA 7, HBD 1, PSA 111.11, QED 0.52
Compound (SMILES): O=C(O)Cc1nn(Cc2noc(-c3ccccc3Cl)n2)c(=O)c2ccccc12
InChIKey: GBHKFHLSCGKYDH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.79, ALogP 2.78, HBA 7, HBD 1, PSA 111.11, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12.CC(C)(C)OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: FHQCDPMVKSEDCX-KYCBCQARSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1147.39
Compound (SMILES): N=C(N)Nc1cccc(CN2C(=O)[C@@H](Cc3ccccc3)N=C(c3ccccc3)c3ccccc32)c1
InChIKey: OMYRQCNQLFNKJA-AREMUKBSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin B2 receptor (membranes from Cos-7 cells expressing human B2 receptor) using [3H]-BK as radioligand
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 473.58, ALogP 4.99, HBA 3, HBD 3, PSA 94.57, QED 0.27
Compound (SMILES): C#C/C=C\C/C=C(/C)[C@H]1CC[C@]2(C)[C@@H](C(C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O
InChIKey: VEPZREHRBWSPJV-JOMJWTPTSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Compound was evaluated for the inhibition of Cdc25A phosphatase by using fluorescein diphosphate as substrate
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 412.66, ALogP 7.51, HBA 1, HBD 1, PSA 37.3, QED 0.3
Compound (SMILES): O=C(O)CCc1cccc(COCC#CCCCCCc2ccccc2)c1
InChIKey: CJIQRQSOKGNOIY-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.49, ALogP 5.03, HBA 2, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-NEXFUWMNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN1CCc2c(-c3ccccc3)n(C)c3cccc(c23)C1=O
InChIKey: JBBHEUQXGHYOGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 3.47, HBA 2, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): CCCC/C=C\c1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@]4(COP(=O)(O)O)C[C@H]34)c2n1
InChIKey: FXDYKJMOVOJLMM-OKPOKPAZSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of [3H]5 binding to P2Y purinoceptor 1 expressed in Sf9 cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 517.42, ALogP 2.61, HBA 9, HBD 5, PSA 189.15, QED 0.22
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for Human Melanocortin 3 receptor expressed in L-cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1570.8
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1ccccc1
InChIKey: QWFCEVDDFSJYET-JOCHJYFZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 586.72, ALogP 4.51, HBA 9, HBD 1, PSA 113.68, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1
InChIKey: AZXMOBBALOXQIU-WJOKGBTCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 552.67, ALogP 7.14, HBA 6, HBD 2, PSA 101.66, QED 0.18
Compound (SMILES): CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: YQSQUWWQEJSFGZ-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 541.65, ALogP 6.21, HBA 7, HBD 2, PSA 104.9, QED 0.2
Compound (SMILES): O=C(O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: MVRLTBIHUWUGAR-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.38, ALogP 1.58, HBA 4, HBD 5, PSA 135.96, QED 0.38
Compound (SMILES): Cc1c(CCC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: WTOJNMWRVMBSQO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.47, ALogP 3.66, HBA 4, HBD 2, PSA 94.55, QED 0.51
Compound (SMILES): CCc1c(C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(Cl)c1
InChIKey: IXHUYYDOAJGIFY-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 386.84, ALogP 3.47, HBA 4, HBD 2, PSA 94.55, QED 0.65
Compound (SMILES): CC[C@H](C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: PHSZEFBOTLZUMM-KRWDZBQOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.57, ALogP 5.31, HBA 4, HBD 2, PSA 63.49, QED 0.35
Compound (SMILES): COCc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: VXLLZYRSTZIKTF-SSDVNMTOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 368.82, ALogP 4.11, HBA 4, HBD 2, PSA 70.92, QED 0.53
Compound (SMILES): C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@@H]1C
InChIKey: CUYUGMHVGXPLGA-LZCXECNNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 using 100 nM DAMGO
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.6, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): CN(C)CCN(C)CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.O=C(O)C(F)(F)F
InChIKey: RXCKNUNONUHMKM-LNLSOMNWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 682.87, ALogP 2.94, HBA 9, HBD 4, PSA 152.19, QED 0.11
Compound (SMILES): COC(=O)[C@H]1C2CC[C@H](C[C@H]1c1ccc3ccccc3c1)N2C
InChIKey: ITFWLAOOLMWNLG-ZZJWQFMZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition [3H]-cocaine binding to Cocaine receptor in rat striatal membranes.
Measurement: IC50 = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCc1cc2cc(/C(=N/O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1OC
InChIKey: RIEWJGMERBFNAY-AMAGMQTCSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 5011 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.44, ALogP 4.19, HBA 5, HBD 1, PSA 63.94, QED 0.5
Compound (SMILES): C[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCCC4)CC1
InChIKey: JPBVNSVFRMNFNJ-IYBDPMFKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 321.46, ALogP 5.51, HBA 2, HBD 0, PSA 29.96, QED 0.54
Compound (SMILES): CC(=O)c1cccc(NC(=O)NC2CCCC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIKey: OUKVNSIWECXJGC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 465.61, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)NC2CCCC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIKey: JGTFGENGLZWIEQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 453.6, ALogP 5.47, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O
InChIKey: LTZUJPUCWXJTSU-FAZYEBOESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 350.41, ALogP 3.71, HBA 3, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C/c2ccccc2)cc1)C(=O)O
InChIKey: XPIWMJMYFHUGRW-MBNRZODZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.39, ALogP 3.81, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1OC[C@@H](N(C)C)C2
InChIKey: KDVINCOUYWJUMK-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity for rat serotonin 5-HT7 receptor expressed in Sf9 cells using [3H]5-HT radioligand
Measurement: Ki = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 313.4, ALogP 3.24, HBA 4, HBD 0, PSA 30.93, QED 0.87
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccccc3N21
InChIKey: NITMFLAGDPNBNV-MWLCHTKSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity toward 5-HT2A receptor evaluated by displacement of [125I]DOI radioligand 
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 188.27, ALogP 1.41, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): COc1ccc(CN[C@H]2CO[C@@H](C(c3ccccc3)c3ccccc3)CC2O)cc1
InChIKey: KRIXHIHYAWAVJT-QNRWSGHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 391.49, ALogP 4.27, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2ccccc2C1
InChIKey: SERSXGYDFNVFHH-GYJMWAOVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 821, ALogP 1.3, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCC/C=C\CCCC[n+]1c(C)cc(N)c2ccccc21.[I-].[I-]
InChIKey: PYCLBDXZNROUIR-GSBNXNDCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 454.66, ALogP 5.95, HBA 2, HBD 2, PSA 59.8, QED 0.18
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: SKTYMGGSTRUNAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 483.5, ALogP 2.26, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(Br)cc4)n(C)n3)nc2n(CCC)c1=O
InChIKey: LQLWQRXMMXTLEX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 544.41, ALogP 2.89, HBA 9, HBD 2, PSA 128.83, QED 0.33
Compound (SMILES): CCN1C[C@]2(COC(=O)c3cc(I)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-BOIFRQPMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity against alpha-7 nAChR (nicotinic acetylcholine receptor) using [125I]-alpha-BGT as a radioligand relative to alpha4-beta2
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 808.71, ALogP 2.64, HBA 11, HBD 2, PSA 144.3, QED 0.22
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)cc1
InChIKey: ATMHFQDWDFHUDF-CXNSYNGHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of [3H]Sar9-substance P binding to Tachykinin receptor 1 in bovine retinal membranes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 589.96, ALogP 5.4, HBA 3, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(O)CCCc1ccccc1.O
InChIKey: VNWMHRKVKNGMKK-ZEXBJNQSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 500.68, ALogP 6.4, HBA 3, HBD 3, PSA 74.35, QED 0.32
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 = 9.03 nM (pChEMBL 8.039999961853027)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.93, ALogP 4.72, HBA 4, HBD 2, PSA 65.28, QED 0.57
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: BIXYYZIIJIXVFW-FJFJXFQQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 301.69, ALogP -1.33, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): C[C@@H](CO)n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: NQKPQDMRLWLHNR-JTQLQIEISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.23, ALogP 2.6, HBA 6, HBD 2, PSA 75.86, QED 0.63
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3c[nH]c4ccccc34)CC1)CC2
InChIKey: MLOJMGRBNVOXNC-CVGQCEECSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 452.6, ALogP 5.18, HBA 3, HBD 2, PSA 71.92, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: DSMNGWOUQMYTJH-DVXGCZRDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 355.43, ALogP 1.83, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): CSc1nc(N)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@]4(COP(=O)(O)OP(=O)(O)O)C[C@H]34)c2n1
InChIKey: WJDVSMBTIILRAJ-MQQHENMLSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human P2Y1R in human 1321N1 cells
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 483.34, ALogP -0.36, HBA 12, HBD 6, PSA 223.37, QED 0.17
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: Displacement of [3H]-CGS- 21680 from human adenosine A2A receptor expressed in HEK cells.
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): CN1N=C(N)c2cn([C@H]3CC[C@@H](CO)O3)c3ncnc1c23
InChIKey: CYOOJKUGCSOEPM-IONNQARKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was tested in cells acutely infected with HIV-1 RT (reverse transcriptase)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 288.31, ALogP 0.17, HBA 8, HBD 2, PSA 101.79, QED 0.82
Compound (SMILES): OC[C@H]1O[C@H](n2cnc3c(NC4CC5CC4[C@H]4O[C@@H]54)ncnc32)[C@@H](O)[C@H]1O
InChIKey: NONUAFMNQOSNMV-LMMCOWNLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 375.39, ALogP -0.97, HBA 10, HBD 4, PSA 138.08, QED 0.5
Compound (SMILES): CC1(C)[C@H]2CC(CCNc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)=C[C@@H]1C2
InChIKey: FJMMFDXXHYWCJA-DAEWCUBLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 12022 nM (pChEMBL 4.920000076293945)
Descriptors: MW 430.51, ALogP 0.81, HBA 10, HBD 5, PSA 151.57, QED 0.42
Compound (SMILES): Nc1nc(=O)n([C@@H]2CC(F)(F)[C@H](CO)O2)cc1F
InChIKey: GASVLOLKVYHJRB-WDSKDSINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 265.19, ALogP -0.12, HBA 6, HBD 2, PSA 90.37, QED 0.78
Compound (SMILES): Nc1nc(=O)n([C@H]2CC(F)(F)[C@H](CO)O2)cc1F
InChIKey: GASVLOLKVYHJRB-NTSWFWBYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.19, ALogP -0.12, HBA 6, HBD 2, PSA 90.37, QED 0.78
Compound (SMILES): Cc1cn([C@H]2CC(F)(F)[C@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JQMYGAWECCNTIR-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.21, ALogP -0.24, HBA 5, HBD 2, PSA 84.32, QED 0.77
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: DSGCCMREQQELEM-SLBVQIDZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 369.43, ALogP 1.51, HBA 8, HBD 3, PSA 105.32, QED 0.6
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 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 = 640 nM (pChEMBL 6.190000057220459)
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(Cl)ccc4Cl)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: SNYXHGWNZCJNLG-WRQNOASSSA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 497.77, ALogP 2.43, HBA 8, HBD 4, PSA 125.19, QED 0.4
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), 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 = 29 nM (pChEMBL 7.539999961853027)
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(NCc4ccccc4C)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ADCGJGKXOPZGPP-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 442.91, ALogP 1.43, HBA 8, HBD 4, PSA 125.19, QED 0.44
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccnc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: WOVBENBYPJZXCM-VCQDLIILSA-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 429.87, ALogP 0.52, HBA 9, HBD 4, PSA 138.08, QED 0.43
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: MUGZLFJQWFEYBM-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.91, ALogP 1.43, HBA 8, HBD 4, PSA 125.19, QED 0.44
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), 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 = 98.9 nM (pChEMBL 7)
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), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
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 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 = 6.6 nM (pChEMBL 8.180000305175781)
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(NCc4ccc(N)cc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: FCFZIUPNCQDJIA-KZOVSVDNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.9, ALogP 0.7, HBA 9, HBD 5, PSA 151.21, QED 0.29
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(N)nc31)[C@H](O)[C@@H]2O
InChIKey: WLUDRMVXTPQXJU-FUOPTRAXSA-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 333.35, ALogP -1.52, HBA 9, HBD 5, PSA 151.21, QED 0.45
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A1 receptor in CHO cells
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A1 receptor in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.91, ALogP 1.11, HBA 8, HBD 4, PSA 125.19, QED 0.53
Compound (SMILES): O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[C@H]1C[C@H]2CC[C@@H]1C2
InChIKey: AXQJNGXORVSYDU-HPMFRURESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 389.41, ALogP -0.19, HBA 9, HBD 4, PSA 142.62, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5CCC4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-WYVWDHDKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4C[C@H]5CC[C@@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-MIACGEQZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4C[C@@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-LZABMDAUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): OC[C@@H]1O[C@H](n2cnc3c(NC4CC5CC4[C@@H]4O[C@H]54)ncnc32)[C@@H](O)[C@H]1O
InChIKey: NONUAFMNQOSNMV-KHMUPZNOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 375.39, ALogP -0.97, HBA 10, HBD 4, PSA 138.08, QED 0.5
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: Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H][D-Ala2,MePhe4,Gly-ol5]enkephalin ([3H]DAGO) from mu opioid receptors in rat brain
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 473.58, ALogP 3.14, HBA 9, HBD 2, PSA 108.96, QED 0.39
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)C(C2)N(CC2CCC2)CCC314
InChIKey: NETZHAKZCGBWSS-IUIHYUJPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): C=CC[N+]1(C)CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)C1C5
InChIKey: PCSQOABIHJXZMR-KOSYXVHVSA-O
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 342.42, ALogP 1.45, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): COC(=O)CC1C(C)(C)C(O)C2CC3=C4C=C(OC)OC(c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIKey: WJHQHAFOOMOTBJ-WFYBKEEASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.59, ALogP 4.73, HBA 7, HBD 1, PSA 95.2, QED 0.62
Compound (SMILES): COc1cc(C(=O)N(C)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: ZBRLFBGHMZDCPP-HSZRJFAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: inhibition of [3H]Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 566.05, ALogP 4.71, HBA 6, HBD 2, PSA 106.2, QED 0.41
Compound (SMILES): N#Cc1ccc2c(c1)[C@H]1CN(CCCCNC(=O)c3ccc(-c4ccc(N)cc4)cc3)C[C@@H]1CO2
InChIKey: LLHCWQNGFVSDKL-SQHAQQRYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 466.59, ALogP 4.43, HBA 5, HBD 2, PSA 91.38, QED 0.4
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc2N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: AGFUYWBBNWLCOK-XMMPIXPASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: inhibition of [3H]Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 591.55, ALogP 6.37, HBA 3, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)N[C@@H]2CCCCNC2=O)ccc1-c1ccc(Cl)c(Cl)c1
InChIKey: KSHDGXNWPURXHX-HSZRJFAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: inhibition of [3H]Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 646.41, ALogP 7.37, HBA 3, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): NCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)cc1
InChIKey: FJVDDQFNULKYMY-DEOSSOPVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.54, ALogP 3.68, HBA 3, HBD 5, PSA 112.04, QED 0.29
Compound (SMILES): CC1CCCC(C)N1C(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: VALXHTYNSBIIKC-PXUXUPOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 10.97 nM (pChEMBL 7.960000038146973)
Descriptors: MW 518.75, ALogP 7.76, HBA 2, HBD 0, PSA 23.55, QED 0.33
Compound (SMILES): C=C(C)CN(CC)C(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: UNDWIPHFZSXVEW-JXJYYRDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 504.72, ALogP 7.4, HBA 2, HBD 0, PSA 23.55, QED 0.28
Compound (SMILES): CC[C@H]1C[C@@H](C)Nc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: PQVATNBHWHZLJI-BDAKNGLRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 311.3, ALogP 4.51, HBA 3, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCNCC2)c2ncccc21
InChIKey: NBCWZNPNBJLXDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 338.37, ALogP 0.61, HBA 6, HBD 2, PSA 90.46, QED 0.83
Compound (SMILES): N[C@@H](CCCCNS(=O)(=O)c1ccccc1F)C(=O)NC1=NC2CCc3cc(F)ccc3C2C1
InChIKey: HIJDOZRHSKXTAA-CKHPTIKVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity for human Neuropeptide Y receptor type 5 in HEK293 cells
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.58, ALogP 2.76, HBA 5, HBD 3, PSA 113.65, QED 0.49
Compound (SMILES): CN(C)CCCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc32)c(Cl)c1
InChIKey: SJLKTXVGAFIHFQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 692.29, ALogP 4.51, HBA 8, HBD 4, PSA 127.81, QED 0.15
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 specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 702.84, ALogP 3.76, HBA 10, HBD 4, PSA 170.95, QED 0.11
Compound (SMILES): CN(C)CCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(N/N=C(\S)NC2c3ccccc3CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: QGTPDQUKWCFOHH-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 704.88, ALogP 3.95, HBA 10, HBD 4, PSA 154.21, QED 0.05
Compound (SMILES): NCCCCC(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1)C(N)=O
InChIKey: KFEYKPBWXSDNLI-SSYAZFEXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human sst2 receptor expressed in CHO-K1 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 542.68, ALogP 2.95, HBA 4, HBD 5, PSA 146.34, QED 0.25
Compound (SMILES): NCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: CIZDAUBRPMKZKS-HHHXNRCGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human sst2 receptor expressed in CHO-K1 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 499.66, ALogP 4.09, HBA 3, HBD 4, PSA 103.25, QED 0.33
Compound (SMILES): N#Cc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1.O=C(O)C(=O)O
InChIKey: KVQQUAFHXCHZOT-JIMLSGQQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.52, ALogP 4.6, HBA 3, HBD 2, PSA 47.85, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3c[nH]c4ccccc34)CN2)cc1
InChIKey: ZQVTYMVIRCHCHG-MIPPOABVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 395.55, ALogP 5.21, HBA 2, HBD 3, PSA 39.85, QED 0.42
Compound (SMILES): Oc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: GFVWNDVQQZGNER-ISKFKSNPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 372.51, ALogP 4.43, HBA 3, HBD 3, PSA 44.29, QED 0.6
Compound (SMILES): COc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1.O=C(O)C(=O)O
InChIKey: DAGLLGNBEUPRHQ-ZHEQYFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 386.54, ALogP 4.74, HBA 3, HBD 2, PSA 33.29, QED 0.62
Compound (SMILES): Fc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1F.O=C(O)C(=O)O
InChIKey: LICNSOSQJBIWFY-MBUMRYSBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.49, ALogP 5.01, HBA 2, HBD 2, PSA 24.06, QED 0.62
Compound (SMILES): c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3cc4ccccc4[nH]3)CN2)cc1
InChIKey: LPLQULNEKNJUDO-ZEQKJWHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 395.55, ALogP 5.21, HBA 2, HBD 3, PSA 39.85, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C[C@H]12
InChIKey: QZEHJMDBYIXFQS-CCDWMCETSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 590.64, ALogP 4.02, HBA 7, HBD 3, PSA 166.98, QED 0.28