lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: RTHOETHGYZVSOV-ADRWOKQDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity to ET-B receptor on bovine cerebellum membrane
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 2396.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ANPDUOIMKGXBLS-BDYQLCBVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity to ET-B receptor on bovine cerebellum membrane
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 2380.66
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: WTRKSUULNDVNSA-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against human plasma renin
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 685.93, ALogP 4.88, HBA 7, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(CC(F)(F)F)CC(F)(F)F)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: OSCQMJZSGJEONT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 604.64, ALogP 7.57, HBA 3, HBD 2, PSA 61.02, QED 0.13
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCCC1
InChIKey: MNVNYGNSQSYQTB-CPFCZLQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 7.4
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 516.72, ALogP 3.85, HBA 5, HBD 3, PSA 99.1, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)(C)C)c1O
InChIKey: VMWQYEAAXYPFCW-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 333.45, ALogP 4.31, HBA 4, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCC1)CC3
InChIKey: OOATVKPPMTVMQN-HFSMHLIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of Chinese hamster ovary membrane
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 325.45, ALogP 3.89, HBA 3, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCOCC2)c1
InChIKey: DIWISMVJGBGRMV-GHVJWSGMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 361.84, ALogP 2.85, HBA 7, HBD 2, PSA 115.01, QED 0.81
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(C#N)cc13
InChIKey: AGLRKZPEAXCOCK-CGTJXYLNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 266.39, ALogP 3.25, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C
InChIKey: BJWWMAAXHWDCAX-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against human plasma renin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 673.92, ALogP 3.63, HBA 7, HBD 5, PSA 170.35, QED 0.17
Compound (SMILES): COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCS(=O)(=O)C(C)C)cc1
InChIKey: UPZQIWBZGUFDCQ-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against human plasma renin
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 705.92, ALogP 3.61, HBA 9, HBD 5, PSA 188.81, QED 0.16
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: VZHXIXMIDOZYSW-WLAADAIHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 504.71, ALogP 3.75, HBA 6, HBD 4, PSA 107.89, QED 0.27
Compound (SMILES): CCCCCCNc1nc(NC(=O)c2cccc(I)c2)c2ncn(C)c2n1
InChIKey: QVBLSMSYJSOAOR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 478.34, ALogP 4.21, HBA 6, HBD 2, PSA 84.73, QED 0.37
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(C(C)C)C(C)C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: WHRZIVXJZOCRBF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.75, ALogP 7.26, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1)C(C)C
InChIKey: FYXJSQODWMKBFP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 510.73, ALogP 6.87, HBA 3, HBD 2, PSA 61.02, QED 0.2
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(CCN2C(=O)c3cc4ccccc4cc3C2=O)C(=O)O)CCCCC1
InChIKey: QNNVPTRWLYNRGW-CPRJBALCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 614.7, ALogP 3.05, HBA 7, HBD 4, PSA 154.14, QED 0.23
Compound (SMILES): CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccc4ccccc4c21)C(C)(C)CCC3(C)C
InChIKey: WJVKVKNDLOYKSA-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonistic activity towards retinoic acid receptor-alpha
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 488.63, ALogP 8.14, HBA 3, HBD 1, PSA 52.9, QED 0.31
Compound (SMILES): CCCCOc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: PBUVCYINXCCIRF-RUZDIDTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 522.65, ALogP 4.78, HBA 5, HBD 3, PSA 108.49, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4ccncn4)cc3c2OCCC2CCCCN2)c1
InChIKey: IDBKGTFOVFGQBA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Compound was evaluated for its antagonism in rat primary pituitary cell assay (rLH)
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 547.06, ALogP 6.22, HBA 7, HBD 4, PSA 121.29, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)NC(C)C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: HLIRESRMCZSYSD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 482.67, ALogP 6.14, HBA 3, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): COCCN(CCOC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1
InChIKey: PHOPWDSZYFWCCF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 556.75, ALogP 5.74, HBA 5, HBD 2, PSA 79.48, QED 0.17
Compound (SMILES): CC[C@@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1
InChIKey: MUNQGAHPVJUYDH-NLABLYSUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at pH 7.4
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 606.83, ALogP 2.52, HBA 8, HBD 4, PSA 141.09, QED 0.26
Compound (SMILES): O=C(O)C1(C(=O)O)C23c4c5c6c7c8c4-c4c2c2c9c%10c%11c%12c(c-5c5c%13c%14c%15c%16c%17c(c-7c7c%18c%19c%20c%21c(c4C%204C(C(=O)O)(C(=O)O)C874)c2c2c9c4c%11c7c(c%13%12)c%14c8c%16c9c(c%18%17)c%19c%11c%21c2c2c4c7c8c9c%112)C%152C(C(=O)O)(C(=O)O)C652)C%1013
InChIKey: REBFNSXLKVXRSF-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 1026.8
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)NC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: KJFNVZWMMSMURV-HVNZXBJASA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity in CHO-hFSHR cell-based cAMP accumulation assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 562.8, ALogP 6.26, HBA 3, HBD 1, PSA 72.96, QED 0.26
Compound (SMILES): CCCNc1nc(NC(=O)c2cccc(I)c2)c2ncn(C)c2n1
InChIKey: FORRQBUVICVFDG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 436.26, ALogP 3.04, HBA 6, HBD 2, PSA 84.73, QED 0.6
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: RKZCTYFZGUIBCA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 644.88, ALogP 6.11, HBA 5, HBD 3, PSA 103.53, QED 0.15
Compound (SMILES): CCCN(CCC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: HPINLEOMRRRQAD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 658.95, ALogP 7.9, HBA 4, HBD 3, PSA 94.3, QED 0.1
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1)C(=O)O
InChIKey: VTEHMCYSJRSGPC-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 401.45, ALogP 1.72, HBA 7, HBD 2, PSA 127.07, QED 0.62
Compound (SMILES): C#CCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC#C)CC3
InChIKey: NDIDPWPAWPAYHT-RCZSKKKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.43, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2OCC(F)(F)F)cc1
InChIKey: OPYQRHRKRPFJGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.31, ALogP 4.11, HBA 4, HBD 0, PSA 56.26, QED 0.73
Compound (SMILES): C[C@H](CO)Sc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: BFMZEGLJNQXWAI-SNVBAGLBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 391.44, ALogP 3.64, HBA 5, HBD 1, PSA 67.26, QED 0.79
Compound (SMILES): CCCCN1CCC[C@@H](c2cccc(O)c2)C1
InChIKey: ITXBDHMIXPKNIE-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)(O)CSc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: DHNTZEYGEFMOTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 405.46, ALogP 4.03, HBA 5, HBD 1, PSA 67.26, QED 0.76
Compound (SMILES): CCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)NC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: LTPNZUAMKQUIHB-OUTSHDOLSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity in CHO-hFSHR cell-based cAMP accumulation assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 534.75, ALogP 5.48, HBA 3, HBD 1, PSA 72.96, QED 0.35
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: XIIPOLLCNQAOCP-XQTCEJMISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 2043.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HVXXWNYSHBMHER-YBNDZOOFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity to ET-B receptor on bovine cerebellum membrane
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 2395.63
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)C(C)C
InChIKey: ATFRLQACYBGIPP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 602.85, ALogP 6.85, HBA 4, HBD 3, PSA 94.3, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4cccnc4)cc3c2OCCC2CCCCN2)c1
InChIKey: JTXQMDDPDFIHBE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Compound was evaluated for its antagonism in rat primary pituitary cell assay (rLH)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 546.07, ALogP 6.83, HBA 6, HBD 4, PSA 108.4, QED 0.2
Compound (SMILES): O=C(O)CCC(CP(=O)(O)O)C(=O)O
InChIKey: ISEYJGQFXSTPMQ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Compound was tested for inhibition of the Folate hydrolase
Measurement: Ki = 0.275 nM (pChEMBL 9.5600004196167)
Descriptors: MW 226.12, ALogP -0.27, HBA 3, HBD 4, PSA 132.13, QED 0.46
Compound (SMILES): COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1
InChIKey: LBHLFPGPEGDCJG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 463.5, ALogP 5.91, HBA 6, HBD 2, PSA 78.63, QED 0.41
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1c[nH]cn1
InChIKey: XLJLQCXVEZVMCX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibitory activity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 481.99, ALogP 1.47, HBA 6, HBD 2, PSA 115.47, QED 0.53
Compound (SMILES): CCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: PDTFJQCKZCFYPO-OUTSHDOLSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity in CHO-hFSHR cell-based cAMP accumulation assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 535.73, ALogP 5.9, HBA 4, HBD 0, PSA 70.16, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2N2CCCC(CO)C2)cc1
InChIKey: KVUASUDFPOEMLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 414.45, ALogP 3.38, HBA 5, HBD 1, PSA 70.5, QED 0.83
Compound (SMILES): C[C@@H]1[C@H](C)[C@@H]1C(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: ZJAYAXBPMCLKGE-HDKGHHFJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Tested in vitro for its binding affinity against Protease
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 566.72, ALogP 2.94, HBA 6, HBD 0, PSA 98.31, QED 0.52
Compound (SMILES): CC(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: IRQQWCZKCUQNSO-LFIBNONCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 263.34, ALogP 4.3, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCCCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: XWGKDMIXUKXHEY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 616.87, ALogP 7.24, HBA 4, HBD 3, PSA 94.3, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCS(=O)(=O)C(C)C
InChIKey: JMAABOIQSWCINN-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against human plasma renin
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 651.91, ALogP 4.68, HBA 7, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): CCS(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RMNGWAGLIUSESA-PZYJALBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against human plasma renin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 595.8, ALogP 3.27, HBA 7, HBD 4, PSA 150.9, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: AUNYAGQZDOFZMA-OXCFDMGDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against human plasma renin
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 609.83, ALogP 3.66, HBA 7, HBD 4, PSA 150.9, QED 0.25
Compound (SMILES): CCS(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: FAQKQMALCLBRHM-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against human plasma renin
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 661.87, ALogP 3.21, HBA 8, HBD 5, PSA 179.58, QED 0.18
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)NCc2ccccc2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12
InChIKey: KUJZKBBIVJFYOX-HYTXAXAPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Tested in vitro for its binding affinity against Protease
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 603.75, ALogP 3.42, HBA 6, HBD 1, PSA 110.34, QED 0.46
Compound (SMILES): Cn1cncc1CCNC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O
InChIKey: VDMOSQMSSHIXRC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibitory activity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 496.01, ALogP 1.48, HBA 7, HBD 1, PSA 104.61, QED 0.53
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: QSIVPYJPCYHIOI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 494.68, ALogP 6.24, HBA 3, HBD 2, PSA 61.02, QED 0.26
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: GIZYPGRXWUVSHP-CZTZKLFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 338.5, ALogP 3.64, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC1=CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: GHGBCVLTHVCEHB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.55, ALogP 7.29, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C/C=C/CO)O2)C(C)=CC(C)(C)N3
InChIKey: KQQJJTGPFFCIIA-AATRIKPKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.48, ALogP 5.34, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)cc(-c3ccc4ccccc4c3)n2)cc1
InChIKey: HGCWNAJTZAFQDP-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.39, ALogP 5.58, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CC(C)CC(Oc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc(-c3ccc(Cl)cc3)c2)cc1)C(=O)O
InChIKey: CQSBCORKPVKJDY-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 550.44, ALogP 7.82, HBA 5, HBD 1, PSA 85.72, QED 0.17
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O
InChIKey: LNWSNYJLUCMUED-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated to inhibit the trypsin enzyme
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 489.99, ALogP 2.35, HBA 7, HBD 3, PSA 136.18, QED 0.44
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C(F)(F)F)ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O
InChIKey: AYNARFDPQHXARE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated to inhibit the trypsin enzyme
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 543.96, ALogP 3.06, HBA 7, HBD 3, PSA 136.18, QED 0.4
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnccn4)cc3c2OCCC2CCCCN2)c1
InChIKey: MSZUEUSSCFWRMD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Compound was evaluated for its antagonism in rat primary pituitary cell assay (rLH)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(CC(=O)Nc4ccncn4)cc3c2OCCC2CCCCN2)c1
InChIKey: YNQVAUVRVQAGPS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Compound was evaluated for its antagonism in rat primary pituitary cell assay (rLH)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 546.07, ALogP 5.76, HBA 7, HBD 3, PSA 109.26, QED 0.26
Compound (SMILES): CCCCCCCN(CCCCCSC1=NC(=O)C(c2ccccc2)(c2ccccc2)N1)C(=O)NC(C)C
InChIKey: MRXFISSCLLVXGQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 536.79, ALogP 6.71, HBA 4, HBD 2, PSA 73.8, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(CCN2C(=O)c3cc4ccccc4cc3C2=O)C(=O)O)CCCCC1
InChIKey: QVLTZNDFIXVGFK-QFCCLOIZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 613.71, ALogP 4.35, HBA 6, HBD 3, PSA 142.11, QED 0.26
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(CCN2C(=O)c3cc4ccccc4cc3C2=O)C(=O)O)CCCC1
InChIKey: NAGDMAIGRDPOID-AZKKKJBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 599.68, ALogP 3.96, HBA 6, HBD 3, PSA 142.11, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)O)cc(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: VOKCLLQQKZYIAC-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: inhibitory activity against Chymotrypsinogen
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 400.31, ALogP 6.72, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CCNC(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: OYALTDDNSLWUIH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 560.76, ALogP 5.73, HBA 4, HBD 4, PSA 103.09, QED 0.16
Compound (SMILES): CCCCCCCN(CCCCCSc1ccccn1)C(=O)Nc1ccc(F)cc1F
InChIKey: FRDGTVDCGBGDAS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.61, ALogP 7.13, HBA 3, HBD 1, PSA 45.23, QED 0.25
Compound (SMILES): CCCCCCN(CCCCCSc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1)C(=O)NC(C)C
InChIKey: PQSRBWOBXUDLIV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 466.65, ALogP 3.22, HBA 7, HBD 2, PSA 105.02, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: YILJSJKPTKZLAS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 562.8, ALogP 7.43, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: YGPZHTPVLQFEEE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 562.8, ALogP 7.43, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: PUSXOKJZGMZXRI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 552.76, ALogP 6.14, HBA 4, HBD 2, PSA 70.25, QED 0.22
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1NCC3
InChIKey: QPSFDJPYIFLKBV-DUVNUKRYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.33, ALogP 2.38, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: YYNNRJWNBXEQTP-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.25, ALogP 2.42, HBA 3, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: VFURABQMPHTDQE-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.48, ALogP 3.06, HBA 3, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12
InChIKey: VSHOGRNAHIXNQF-XVYJZYCRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 538.67, ALogP 2.44, HBA 6, HBD 0, PSA 98.31, QED 0.54
Compound (SMILES): CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
InChIKey: UBCBHGGCRITWCL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated to inhibit the trypsin enzyme
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.59, ALogP 2.34, HBA 7, HBD 3, PSA 136.18, QED 0.4
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(O)c2ccccc2n1)C(=O)Nc1ccc(F)cc1F
InChIKey: UZDBJPXPHOJFSW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 516.66, ALogP 7.38, HBA 5, HBD 2, PSA 78.35, QED 0.13
Compound (SMILES): CCCCCCCN(CCCCCSc1ncccn1)C(=O)Nc1ccc(F)cc1F
InChIKey: HWAUZUVZWBIKKX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 450.6, ALogP 6.52, HBA 4, HBD 1, PSA 58.12, QED 0.2
Compound (SMILES): O=C1C2Oc3c(O)ccc4c3C23CCN(CC2CC2)C(C4)[C@]3(O)CC12Cc1cc3ccccc3cc1C2
InChIKey: PEUJKQAYBIGLSJ-NYQIEFAASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: The compound tested for agonistic activity against Opioid receptor kappa 1 using [3H]U-69,594 as the radioligand.
Measurement: Ki = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 493.6, ALogP 4.07, HBA 5, HBD 2, PSA 70, QED 0.56
Compound (SMILES): CCCCCCCN(CCCCCOC1=NC(S)=NC1(c1ccccc1)c1ccccc1)C(=O)NC(C)C
InChIKey: FOSAKYYTVQQBLV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 536.79, ALogP 7.21, HBA 4, HBD 2, PSA 66.29, QED 0.19
Compound (SMILES): CC(C)N1CCC[C@@H](c2cccc(O)c2)C1
InChIKey: VRNBZJJBPKLDAO-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)N1CCC[C@H](c2cccc(O)c2)C1
InChIKey: VRNBZJJBPKLDAO-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=C1c2ccc(-c3nn[nH]n3)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCC1)CC3
InChIKey: QULFSXXDFAAEIP-LQBOVUBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.49, ALogP 3.37, HBA 5, HBD 1, PSA 74.77, QED 0.89
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C2CC2)ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O
InChIKey: CFLWQDYWSOLXMN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated to inhibit the trypsin enzyme
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 516.02, ALogP 2.92, HBA 7, HBD 3, PSA 136.18, QED 0.4
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCCCN2)cc(C)c1C
InChIKey: LQGVIIDLWCIUBJ-NRFANRHFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 546.07, ALogP 6.14, HBA 7, HBD 3, PSA 109.26, QED 0.26
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: LLEHACLGNXKPPN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated to inhibit the trypsin enzyme
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.51, ALogP 1.39, HBA 7, HBD 3, PSA 136.18, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: LWIDTHAGRJJGCM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 588.82, ALogP 6.46, HBA 4, HBD 3, PSA 94.3, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(C)C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: UTPROECUJCZSGW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 560.76, ALogP 5.68, HBA 4, HBD 3, PSA 94.3, QED 0.19
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: PZUCPNVPSYYDQJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 > 6200 nM (pChEMBL 5.208000183105469)
Descriptors: MW 561.75, ALogP 6.15, HBA 5, HBD 3, PSA 100.29, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: IFFUUIRWVNTCTO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.69, ALogP 5.78, HBA 4, HBD 3, PSA 77.59, QED 0.23
Compound (SMILES): CC/C=C\CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ITIFLYRISHSCNW-FPLPWBNLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 375.51, ALogP 6.76, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): COc1cccc2c1CC1(C2)C[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C(O5)C1=O
InChIKey: BIEACPWHNAUZTR-YASAKQTDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: The compound tested for agonistic activity against Opioid receptor mu 1 using [3H]- DAMGO as the radioligand.
Measurement: Ki = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 433.5, ALogP 2.15, HBA 6, HBD 2, PSA 79.23, QED 0.72
Compound (SMILES): CCCCCCCN(CCCCCSc1nc[nH]n1)C(=O)Nc1ccc(F)cc1F
InChIKey: FCFUGIRPFMYASS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 439.58, ALogP 5.85, HBA 4, HBD 2, PSA 73.91, QED 0.29
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4cc6ccccc6cc4C2)C[C@@]3(O)C1C5
InChIKey: SCBRAASOETWQCS-HKBMUOCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: The compound tested for agonistic activity against Opioid receptor mu 1 using [3H]- DAMGO as the radioligand.
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.54, ALogP 3.29, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): CCN(CCO)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1
InChIKey: YNYNCOSTUZSROQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 512.7, ALogP 5.46, HBA 4, HBD 3, PSA 81.25, QED 0.21
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCN(C)CCCCc3ccncc3)c2c1
InChIKey: NWMBZFJQNYWCNU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 510.73, ALogP 6.83, HBA 3, HBD 1, PSA 52.23, QED 0.21
Compound (SMILES): CCCCN1CCC[C@H](c2cccc(O)c2)C1
InChIKey: ITXBDHMIXPKNIE-AWEZNQCLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1C(=O)c1ccc(O)cc13
InChIKey: LDVDMWWWDMAYJS-JLJPHGGASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 271.36, ALogP 2.72, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1[C@@H]([C@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
InChIKey: ZOUVODOOOFQPOC-WXTAPIANSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 401.55, ALogP 7.15, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): CCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: CJJTWLZNHTUYBS-RDPSFJRHSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity in CHO-hFollicle stimulating hormone receptor cell-based cAMP accumulation assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 496.65, ALogP 4.95, HBA 5, HBD 0, PSA 68.31, QED 0.39
Compound (SMILES): CC(C)(O)COc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: KBRHLLDONLJRFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX-1 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.4, ALogP 3.32, HBA 5, HBD 1, PSA 76.49, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2OC(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NUSHRLJQJJMSGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.31, ALogP 5.04, HBA 4, HBD 0, PSA 56.26, QED 0.59
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1[C@H]([C@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
InChIKey: ZOUVODOOOFQPOC-DWXRJYCRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.55, ALogP 7.15, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4cnccn4)cc3c2OCCC2CCCCN2)c1
InChIKey: ADRCRSPDCZNNQH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Compound was evaluated for its antagonism in rat primary pituitary cell assay (rLH)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 547.06, ALogP 6.22, HBA 7, HBD 4, PSA 121.29, QED 0.22
Compound (SMILES): CCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O
InChIKey: FDGCMJHVTHCAQP-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 482.6, ALogP 5.9, HBA 5, HBD 1, PSA 89.9, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCCC4)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: NTZZUGUKBHYDIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 536.76, ALogP 6.9, HBA 3, HBD 2, PSA 61.02, QED 0.21
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1[C@H]([C@@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
InChIKey: ZOUVODOOOFQPOC-QYBDOPJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 401.55, ALogP 7.15, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(N)cc(O)n1)C(=O)NC(C)C
InChIKey: TWXRTUFZFBZVLC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 411.62, ALogP 4.42, HBA 6, HBD 3, PSA 104.37, QED 0.24
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: KKWAMGGZQCLTJI-OFVILXPXSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity in CHO-hFSHR cell-based cAMP accumulation assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 510.68, ALogP 5.34, HBA 5, HBD 0, PSA 68.31, QED 0.34
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(C)N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIKey: FXDUGRSXXWXCQP-XFQWNMJESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 531.74, ALogP 2.66, HBA 6, HBD 4, PSA 111.13, QED 0.31
Compound (SMILES): COc1ccc(/C=C/CCCCOc2ccc3c(=O)c4cc(C(=O)O)ccc4oc3c2CCC(=O)O)cc1
InChIKey: MTTBGOLFCYOWSV-GQCTYLIASA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for inhibition of binding of [3H]LTB4 to LTB4 receptor in guinea-pig lung membranes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 516.55, ALogP 5.93, HBA 6, HBD 2, PSA 123.27, QED 0.18
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
InChIKey: ZOUVODOOOFQPOC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.55, ALogP 7.15, HBA 3, HBD 1, PSA 30.49, QED 0.54