lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@]2(N)CCc3cc(O)ccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: YPQPSKVGWWFRCZ-SXKDZKFMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for binding affinity against delta opioid receptor of mouse vas deferens using [3H]-DPDPE
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 586.74, ALogP 1.53, HBA 8, HBD 6, PSA 170.85, QED 0.28
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H]2NCC[C@@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: ZATPZTVNZBDUOD-BMXMUORJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for binding affinity against delta opioid receptor of mouse vas deferens using [3H]-DPDPE
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 586.74, ALogP 1.79, HBA 8, HBD 6, PSA 156.86, QED 0.28
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H]2NCC[C@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: ZATPZTVNZBDUOD-IACLWVNRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for binding affinity against delta opioid receptor of mouse vas deferens using [3H]-DPDPE
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 586.74, ALogP 1.79, HBA 8, HBD 6, PSA 156.86, QED 0.28
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@]2(N)Cc3ccc(O)cc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: RKGXCVAISWNJGS-GRWWNZOSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for binding affinity against delta opioid receptor of mouse vas deferens using [3H]-DPDPE
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 572.71, ALogP 1.14, HBA 8, HBD 6, PSA 170.85, QED 0.29
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: DZPXGKJWGJRSKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.86, ALogP 4.3, HBA 2, HBD 0, PSA 6.48, QED 0.8
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: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Binding affinity for Cytochrome P450 17 from rat testicular microsomes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 315.5, ALogP 3.9, HBA 2, HBD 2, PSA 42.17, QED 0.57
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H]1CN1
InChIKey: IRGXYIWQWVWOAI-WYLBFHJUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibitory activity against Cytochrome P450 17 from human testicular microsomes
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.49, ALogP 4.11, HBA 2, HBD 1, PSA 39.01, QED 0.58
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H]1CN1
InChIKey: VBMIJDAPYHXEHL-YRQPXTNQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibitory activity against Cytochrome P450 17 from human testicular microsomes
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 331.5, ALogP 3.01, HBA 3, HBD 3, PSA 62.4, QED 0.51
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C1=CC[C@@H]2[C@H]1CN1
InChIKey: CAYRBKFHAOVPLM-FNMMYBPXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Binding affinity for Cytochrome P450 17 from rat testicular microsomes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 313.49, ALogP 3.82, HBA 2, HBD 2, PSA 42.17, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[C@H](C)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AKDUACLJHDWULK-DZPSSPHWSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1095.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MENDYSYDOLPPDA-JITBRIPHSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1081.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)CC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SIWWBMPDKOPPFT-WQPIWFEDSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1139.33
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: CXGGFFZXJPSPGF-FERBBOLQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 538.07, ALogP 5.89, HBA 8, HBD 3, PSA 109.26, QED 0.27
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: MFANLYVPLJWIPP-BDQAORGHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: ZOJMJLMSZDGBHC-NRFANRHFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.92, ALogP 3.78, HBA 4, HBD 1, PSA 91.75, QED 0.59
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.58, ALogP 3.22, HBA 6, HBD 2, PSA 95.94, QED 0.54
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), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.83, ALogP 5.19, HBA 3, HBD 2, PSA 73.12, QED 0.33
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1147.39
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: Compound was tested for Inhibition of [3H]dopamine uptake at the dopamine transporter in rat strial tissue
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
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: Antagonistic activity against P2Y purinoceptor 1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Effective concentration required for intracellular cAMP accumulation against Melanocortin 3 receptor
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1570.8
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: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
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: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 6.21, HBA 7, HBD 2, PSA 104.9, QED 0.2
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1
Measurement: IC50 = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 437.6, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.55
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]DA uptake in rat striatal synaptosomes.
Measurement: IC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
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), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.46, ALogP 5.51, HBA 2, HBD 0, PSA 29.96, QED 0.54
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 gamma
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
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 gamma
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.39, ALogP 3.81, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccccc3N21
InChIKey: NITMFLAGDPNBNV-MWLCHTKSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 rat brain Dopamine transporter uptake as [3H]DA accumulation
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
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 rat brain Dopamine transporter uptake as [3H]DA accumulation
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
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 rat brain Dopamine transporter uptake as [3H]DA accumulation
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
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 rat brain Dopamine transporter uptake as [3H]DA accumulation
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
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 rat brain Dopamine transporter uptake as [3H]DA accumulation
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
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 rat brain Dopamine transporter uptake as [3H]DA accumulation
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 821, ALogP 1.3, HBA 7, HBD 9, PSA 268.78, QED 0.03
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 alpha7 nAChR (nicotinic acetylcholine receptor) using [3H]-MLA as a radioligand relative to alpha4-beta2
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro inhibition of [125I]NKA binding to transfected Chinese hamster ovary cells (CHO cells) expressing recombinant human Tachykinin receptor 2
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
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-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 14.01 nM (pChEMBL 7.849999904632568)
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: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 41800 nM (pChEMBL 4.380000114440918)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.6, ALogP 5.18, HBA 3, HBD 2, PSA 71.92, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@]12C[C@H]1[C@H](CO)[C@@H](O)[C@H]2O
InChIKey: PNZMMPDHUWWITO-CEQXEPLDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]- AB-MECA from human adenosine A3 receptor expressed in HEK cell in the absence of ADA
Measurement: Ki = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 277.28, ALogP -1.53, HBA 8, HBD 4, PSA 130.31, QED 0.52
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(F)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: QLKCAKIBINXIIQ-KZOVSVDNSA-N
Target: Adenosine receptor 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 = 5100 nM (pChEMBL 5.289999961853027)
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 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 = 1300 nM (pChEMBL 5.889999866485596)
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 A2a (SINGLE PROTEIN), Mus musculus
UniProt: Q60613
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from mouse recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 44700 nM (pChEMBL 4.349999904632568)
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 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 = 3800 nM (pChEMBL 5.420000076293945)
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 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 = 11 nM (pChEMBL 7.960000038146973)
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 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 = 3700 nM (pChEMBL 5.429999828338623)
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 A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
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 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 = 2.9 nM (pChEMBL 8.539999961853027)
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 A2a (SINGLE PROTEIN), Mus musculus
UniProt: Q60613
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from mouse recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 38200 nM (pChEMBL 4.420000076293945)
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 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 = 4100 nM (pChEMBL 5.389999866485596)
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 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 = 1.6 nM (pChEMBL 8.800000190734863)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A2A receptor in CHO cells
Measurement: Ki = 6420 nM (pChEMBL 5.190000057220459)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A2A receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.91, ALogP 1.11, HBA 8, HBD 4, PSA 125.19, QED 0.53
Compound (SMILES): CC(C)[C@@]1(O)[C@@H](OC(=O)c2cc[nH]c2)[C@@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]41C
InChIKey: URVDQZDQPQVIGE-ZORYXUITSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8WN72
Assay: Binding affinity towards ryanodine receptor in canine ventrical preparation
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 493.55, ALogP -0.19, HBA 9, HBD 7, PSA 172.7, QED 0.28
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C[C@H](SSc2ccc([N+](=O)[O-])cn2)C3[C@H]1C5
InChIKey: JMOFKGDTCJVAHC-BRECHORGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H][D-Ser2,Leu5]enkephalin-Thr ([3H]DSLET) from Opioid receptor delta 1 in rat brain
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 473.58, ALogP 3.14, HBA 9, HBD 2, PSA 108.96, QED 0.39
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity was determined by measuring the inhibition of 125 I-NKA binding to transfected CHO cells expressing human recombinant Tachykinin receptor 2
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity by measuring the inhibition of 125 I-NKA binding to transfected CHO cells expressing human recombinant Tachykinin receptor 2
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity by measuring the inhibition of 125 I-NKA binding to transfected CHO cells expressing human recombinant Tachykinin receptor 2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
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 antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cells
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
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 M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 338.37, ALogP 0.61, HBA 6, HBD 2, PSA 90.46, QED 0.83
Compound (SMILES): CN(C)CCCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: BGSDZPMYFKKCJO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells
Measurement: Ki = 2.79 nM (pChEMBL 8.550000190734863)
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), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 704.88, ALogP 3.95, HBA 10, HBD 4, PSA 154.21, QED 0.05
Compound (SMILES): NCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: CIZDAUBRPMKZKS-HHHXNRCGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human sst1 receptor expressed in CHO-K1 cells
Measurement: Ki = 5382 nM (pChEMBL 5.269999980926514)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.64, ALogP 4.02, HBA 7, HBD 3, PSA 166.98, QED 0.28
Compound (SMILES): CN(C)c1cccc(N2C(=O)C[C@H]3[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)c1
InChIKey: CQERODVQPASAAN-PVHODMMVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.71, ALogP 4.18, HBA 6, HBD 3, PSA 127.08, QED 0.38
Compound (SMILES): CC(=O)Oc1cccc(N2C(=O)C[C@H]3[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)c1
InChIKey: IVAFMXMNYZOMLW-PVHODMMVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.68, ALogP 4.04, HBA 7, HBD 3, PSA 150.14, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(C3CCCCC3)C(=O)C[C@H]12
InChIKey: PSRVOMNSTGJQHT-CCDWMCETSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 = 7159 nM (pChEMBL 5.139999866485596)
Descriptors: MW 551.69, ALogP 4.24, HBA 5, HBD 3, PSA 123.84, QED 0.5
Compound (SMILES): Cc1cccc(N2C(=O)C[C@@H]3[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)c1
InChIKey: FGPHKRIEFIBUOS-KKUQBAQOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 559.67, ALogP 4.42, HBA 5, HBD 3, PSA 123.84, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C[C@H]12
InChIKey: NFYHLEZOLSLKJA-CCDWMCETSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.64, ALogP 4.02, HBA 7, HBD 3, PSA 166.98, QED 0.28
Compound (SMILES): CN1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: SEDFKHONUTUQAC-SLFFLAALSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 2.54, HBA 5, HBD 3, PSA 123.84, QED 0.6
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)C[C@H]2[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: HAHDIJYZOQGECB-UBQPIHBDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.69, ALogP 4.67, HBA 5, HBD 3, PSA 123.84, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(c3ccncc3)C(=O)C[C@H]12
InChIKey: RXWYCVCRKXQIKP-KMDXXIMOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.63, ALogP 3.5, HBA 6, HBD 3, PSA 136.73, QED 0.43
Compound (SMILES): Cc1ccc(N2C(=O)C[C@@H]3[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIKey: CFELHZHMJBEVRS-KKUQBAQOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 559.67, ALogP 4.42, HBA 5, HBD 3, PSA 123.84, QED 0.41
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AJVHBIHBNFGOHB-BZDRKYDISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for binding affinity against Tachykinin receptor 2 expressed in CHO cells, using [125]SP as radioligand.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1546.77
Compound (SMILES): C[C@H](NC(=O)CN)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: XXUOOQREUFQRJA-AUIUKIKHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for binding affinity against Tachykinin receptor 2 expressed in CHO cells, using [125]SP as radioligand.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1674.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: SUNHUNZIGMRKTB-GOXSYBKXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 769.95, ALogP 1.95, HBA 8, HBD 4, PSA 181.84, QED 0.3
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: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 766.94, ALogP 2.62, HBA 7, HBD 4, PSA 176.91, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: FZODYNLXPKUMGF-YCTRJVDCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 766.94, ALogP 2.62, HBA 7, HBD 4, PSA 176.91, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@H](C(=O)NC(CC(N)=O)C(=O)NC[C@@H](C)O)C(C)C)[C@@H](C)CC
InChIKey: HZYGFGFQBHMYQZ-ULORJZGDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 772, ALogP 0.74, HBA 10, HBD 9, PSA 267.38, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@H](C)O)[C@@H](C)CC
InChIKey: KNZNEBJKRKXBAJ-MAMPMTGXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 672.86, ALogP 0.6, HBA 9, HBD 8, PSA 238.28, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: LQCJJENFTPZACS-CKMCQWPASA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 595.83, ALogP 4.64, HBA 5, HBD 5, PSA 127.76, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: WOTVFZVYVNFVGQ-AGKYWFPGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 653.9, ALogP 6.03, HBA 6, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: CSTWSEPSGWXLDX-BRHZJGCFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 609.89, ALogP 5.6, HBA 6, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)[C@@H](C)CC
InChIKey: IVZIEQBJFWEIMD-LGCXHFNYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 555.76, ALogP 3.84, HBA 7, HBD 4, PSA 143.06, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C)[C@@H](C)CC
InChIKey: QCJGETVAMMABIO-XFNMXBBLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 569.83, ALogP 4.68, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCc1ccccn1
InChIKey: QZHUFCAPALTNSM-LRLYEUBCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 645.89, ALogP 4.42, HBA 7, HBD 5, PSA 158.75, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: WRNYZKXDJHJYDF-BMNPDWMFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 713.92, ALogP 4.57, HBA 7, HBD 7, PSA 198.95, QED 0.12