lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cccc2ccc(/C=C/c3ccc(O)c(O)c3)nc12
InChIKey: PIAVAJGOHKOQGW-QPJJXVBHSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Rous sarcoma virus (strain Prague C) (RSV-PrC)
UniProt: P03354
Assay: Inhibition of rous sarcoma virus (RSV) Integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 3.4, HBA 4, HBD 3, PSA 79.37, QED 0.5
Compound (SMILES): O=C1C=C2C(=CCOC2O)O1
InChIKey: ZRWPUFFVAOMMNM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 154.12, ALogP -0.3, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)ccc1O
InChIKey: PGXQQFHHGWTJAA-ORCRQEGFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 351.31, ALogP 3.21, HBA 5, HBD 4, PSA 127.95, QED 0.57
Compound (SMILES): Oc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1O
InChIKey: WNDFQQZTILEGAV-QPJJXVBHSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Rous sarcoma virus (strain Prague C) (RSV-PrC)
UniProt: P03354
Assay: Inhibition of rous sarcoma virus (RSV) Integrase.
Measurement: IC50 = 65100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 279.3, ALogP 3.52, HBA 4, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: IACRPVCXCCKFSE-ZWKOTPCHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of [3H]SKF-107260 from alpha IIb beta3 integrin
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 513.51, ALogP -0.43, HBA 7, HBD 8, PSA 232, QED 0.13
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)[C@@H](N)CO)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: KCAANCTYGBJDON-UMIAIAFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human Growth hormone secretagogue receptor type 1 using competitive binding assay with radiolabeled [35S]-MK-0677 expressed as IC50
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 530.65, ALogP 0.35, HBA 7, HBD 3, PSA 142.27, QED 0.42
Compound (SMILES): O=C(CCc1c[nH]cn1)NCCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: BTMIKSCMGOOYRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against H3 receptor in guinea pig brain using [3H]N-alpha-methyl histamine as radioligand
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 368.87, ALogP 3.73, HBA 3, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): c1ccc(C(CCNCCCCc2c[nH]cn2)c2ccccn2)nc1
InChIKey: MZHVMDYMNLXYAE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against H3 receptor in guinea pig brain using [3H]N-alpha-methyl histamine as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.46, ALogP 3.33, HBA 4, HBD 2, PSA 66.49, QED 0.56
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(NCc3ccccc3)CC2)CC1
InChIKey: TXJVJGOVBNVZNM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.61, ALogP 4.55, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1
InChIKey: JBRPUKJNMGIQRP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 495.71, ALogP 6.47, HBA 3, HBD 0, PSA 26.79, QED 0.39
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: RYENLSMHLCNXJT-CYXFISRXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor mu 1 using [3H]- DAMGO as radioligand
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 414.5, ALogP 2.79, HBA 7, HBD 1, PSA 80.59, QED 0.45
Compound (SMILES): C=CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: IZRTVNMSAVEAPH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 316.36, ALogP 1.81, HBA 7, HBD 2, PSA 105.51, QED 0.75
Compound (SMILES): COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1
InChIKey: WLTLARBMGKAORP-HVUBRIRVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human renin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 698.84, ALogP -1.85, HBA 11, HBD 5, PSA 204.94, QED 0.09
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)C2CCCC2)[n+]([O-])c1
InChIKey: SHVNZDOZJFWLCW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 364.4, ALogP 2.43, HBA 4, HBD 1, PSA 90.18, QED 0.67
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3cccc4ccn(C)c34)CC2)CC1
InChIKey: VSXCLFPMMBCXQW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 458.65, ALogP 5.37, HBA 4, HBD 1, PSA 40.51, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(O)c(O)c3)nc12
InChIKey: SUQHOZYLBZTZAT-QPJJXVBHSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Rous sarcoma virus (strain Prague C) (RSV-PrC)
UniProt: P03354
Assay: Inhibition of rous sarcoma virus (RSV) Integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.29, ALogP 3.72, HBA 5, HBD 2, PSA 96.49, QED 0.44
Compound (SMILES): CC(=O)Oc1cccc2ccc(/C=C/c3ccccc3)nc12
InChIKey: OSAOSEQEULTDNB-ZRDIBKRKSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Rous sarcoma virus (strain Prague C) (RSV-PrC)
UniProt: P03354
Assay: Inhibition of rous sarcoma virus (RSV) Integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.33, ALogP 4.33, HBA 3, HBD 0, PSA 39.19, QED 0.53
Compound (SMILES): N#Cc1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: QMYNGXWWLNNZRF-LZCJLJQNSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Rous sarcoma virus (strain Prague C) (RSV-PrC)
UniProt: P03354
Assay: Inhibition of rous sarcoma virus (RSV) Integrase.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 304.31, ALogP 3.39, HBA 5, HBD 3, PSA 97.37, QED 0.63
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(Br)cc3)CC2)CC1
InChIKey: LFWRQDJRCRSTSQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 574.61, ALogP 7.23, HBA 3, HBD 0, PSA 26.79, QED 0.31
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc4ccn(C)c4c3)CC2)CC1
InChIKey: NKKVEHXLRJSJIK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 458.65, ALogP 5.37, HBA 4, HBD 1, PSA 40.51, QED 0.57
Compound (SMILES): CC(C)CC(CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: SRUJLBVJQNSWQN-VYIIXAMBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 1.93, HBA 3, HBD 4, PSA 102.42, QED 0.59
Compound (SMILES): COc1ccc2c(c1N1CCNCC1)OCCO2
InChIKey: FUDDXQULLUWKPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 0.88, HBA 5, HBD 1, PSA 42.96, QED 0.84
Compound (SMILES): Clc1ccc2c(c1N1CCNCC1)OCCO2
InChIKey: OMOUNCWGHKBBGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.72, ALogP 1.52, HBA 4, HBD 1, PSA 33.73, QED 0.82
Compound (SMILES): N#Cc1ccc2ccoc2c1N1CCNCC1
InChIKey: KCCAOGJTUVSJOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 227.27, ALogP 1.71, HBA 4, HBD 1, PSA 52.2, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc2ccoc2c1N1CCNCC1
InChIKey: GFEADFVUEHCRRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 247.25, ALogP 1.75, HBA 5, HBD 1, PSA 71.55, QED 0.65
Compound (SMILES): [O-][S+](CC1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1)c1ccccc1
InChIKey: VWIWOPFCNLLGBQ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity by displacement of radiolabeled GR-100679 from Tachykinin receptor 2 from homogenized rat colon
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.52, ALogP 3.48, HBA 3, HBD 2, PSA 62.32, QED 0.62
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: QTBFXTDVGVUEJQ-KPKJPENVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 3.67, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)OCc1ccccc1
InChIKey: UXBGRYVIXVXNSK-SDHOMARFSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 568.7, ALogP 3.12, HBA 7, HBD 5, PSA 138.62, QED 0.16
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(F)cc1F
InChIKey: VWUFOTDDKMETRL-QPJJXVBHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory concentration required to produce 50% inhibition of the response was determined; range-0.431.12 uM
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 334.32, ALogP 3.89, HBA 4, HBD 0, PSA 44.76, QED 0.59
Compound (SMILES): C/C=C/c1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC
InChIKey: BDMAAZZKFXTEHD-GQCTYLIASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 312.42, ALogP 3.23, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIKey: UWQOQINSXNYULS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 522.52, ALogP 7.29, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): NCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(=O)O
InChIKey: VEMBVHAXVCJQLD-INIZCTEOSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 1.14, HBA 5, HBD 5, PSA 146.54, QED 0.36
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: MVNNBOOQUVZTLT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 513.68, ALogP 6, HBA 5, HBD 0, PSA 45.25, QED 0.39
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Compound was tested for the inhibition of aminoacyl tRNA Synthetase
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): CN1CC23Cc4ccc(O)cc4C(C)(CCC12)C3
InChIKey: HUBOTCKKRXYMHW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 243.35, ALogP 2.69, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CN(C)C1CCC2(C)CC1(C)Cc1ccc(O)cc12
InChIKey: PBLYKDHZSNMTDF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]cn1
InChIKey: SHMNRPMWYIAENB-SFHVURJKSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 2.3, HBA 4, HBD 4, PSA 111.9, QED 0.48
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccccn1)NC(=O)C(C)(C)C
InChIKey: JDLWHLAJUZHWKA-HZMYZBLISA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 517.76, ALogP 6.46, HBA 5, HBD 3, PSA 100.55, QED 0.14
Compound (SMILES): CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCc2ccccc2C1C(=O)O
InChIKey: ZQEUYWFUMYARGJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 410.47, ALogP 2.26, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): CC(CS)C(=O)N1CCc2ccccc2C1
InChIKey: TYLXHTVATOWOEK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 235.35, ALogP 2.14, HBA 2, HBD 1, PSA 20.31, QED 0.78
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)OCc1c[nH]cn1
InChIKey: CJQBVEGZKWGXGA-QFIPXVFZSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 431.5, ALogP 3.09, HBA 4, HBD 4, PSA 111.9, QED 0.33
Compound (SMILES): CC(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: KLENGFGZSUIESQ-NRFANRHFSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 3.57, HBA 3, HBD 3, PSA 83.22, QED 0.55
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1O
InChIKey: FWDNTBGILYDZAX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 296.37, ALogP 2.39, HBA 5, HBD 3, PSA 98.05, QED 0.71
Compound (SMILES): COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCN
InChIKey: KMXHWOBFQBVAMO-INIZCTEOSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 1.68, HBA 4, HBD 4, PSA 109.24, QED 0.52
Compound (SMILES): CC(C)C[C@@H](S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DAGRYZWVOKUXEM-LSDHHAIUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 334.44, ALogP 2.62, HBA 3, HBD 4, PSA 82.19, QED 0.59
Compound (SMILES): Cc1ccccc1OCC(O)CNCCc1c[nH]c2ccc(F)cc12
InChIKey: OWTPTCYKGWLXTA-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity by displacement of radiolabeled GR-100679 from Tachykinin receptor 2 from homogenized rat colon
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 342.41, ALogP 3.19, HBA 3, HBD 3, PSA 57.28, QED 0.55
Compound (SMILES): CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C1C(=O)O
InChIKey: CUKQMSYVQGXHKG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 396.44, ALogP 2.22, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)N(C)C(C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: IPBPBZKYCUFDQW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.55, ALogP 2.91, HBA 5, HBD 1, PSA 87.15, QED 0.59
Compound (SMILES): CC(C)CCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1c[nH]cn1
InChIKey: XMLFNBQRGLNRSH-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 397.48, ALogP 2.89, HBA 4, HBD 4, PSA 111.9, QED 0.44
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)OCc1c[nH]cn1
InChIKey: CJQBVEGZKWGXGA-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 431.5, ALogP 3.09, HBA 4, HBD 4, PSA 111.9, QED 0.33
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]cn1)OCCc1c[nH]c2ccccc12
InChIKey: XSPXCFFWWXNIEV-VWLOTQADSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.56, ALogP 3.61, HBA 4, HBD 5, PSA 127.69, QED 0.21
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COC(=O)NCc1ccncc1
InChIKey: CUDMUSNHAPMJDI-QREDHFMISA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.64, ALogP 5.25, HBA 5, HBD 3, PSA 97.47, QED 0.22
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCCC(C)(C)C)NC(=O)C(C)(C)C
InChIKey: WELSRFZKEXFVJJ-GCRBEQRPSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 510.8, ALogP 7.3, HBA 4, HBD 3, PSA 87.66, QED 0.13
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)c1ccccc1
InChIKey: SIFKDUJBOXTKPK-UONOGXRCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.22, ALogP 3.73, HBA 3, HBD 3, PSA 78.43, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: QSPHJSYDRTUERE-WDEREUQCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 361.23, ALogP 3.83, HBA 4, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): O=C(O)C1c2ccccc2CN1C(=O)CCS
InChIKey: ZHNQDNJEWOPPRT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 251.31, ALogP 1.47, HBA 3, HBD 2, PSA 57.61, QED 0.8
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(=O)NO
InChIKey: QMGMGUYQDFAYML-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 252.29, ALogP 2.75, HBA 4, HBD 3, PSA 72.8, QED 0.57
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccccc2C(F)(F)F)c(OC)c1
InChIKey: HDIQZNWJQLPGGS-CMDGGOBGSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory concentration required to produce 50% inhibition of the response was determined; range-0.811.70 uM
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 366.33, ALogP 4.63, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)OCCc1c[nH]c2ccccc12
InChIKey: CIYKHIHQWBCGKL-NDEPHWFRSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.6, ALogP 4.89, HBA 3, HBD 4, PSA 99.01, QED 0.22
Compound (SMILES): CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)C
InChIKey: KFPXFCFRUWVYCS-KRWDZBQOSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.99, HBA 3, HBD 3, PSA 83.22, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@](O)(CC(C)C)[C@H](CC(C)C)CN1CC2
InChIKey: ZBSZLVFJWBKRQS-XQFWAAQXSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: In vitro inhibition of [3H]- Methoxytetrabenazine binding to rat brain vesicular monoamine transporter 2 (VMAT2)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 375.55, ALogP 4.45, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(Cl)[n+]([O-])c1
InChIKey: MEWOMDUCJFJDGL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 266.66, ALogP 2.36, HBA 2, HBD 1, PSA 56.04, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cl)[n+]([O-])c2)cc1
InChIKey: RRUSNKOCZBSSFJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 278.7, ALogP 2.23, HBA 3, HBD 1, PSA 65.27, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(Cl)[n+]([O-])c1
InChIKey: JGDZTQHWAQSMEO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 254.72, ALogP 2.04, HBA 2, HBD 1, PSA 56.04, QED 0.5
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(C(=O)O)cc1)C(=O)O)C(=O)O
InChIKey: XMCWRYHYVKPHFB-HHDBNCKJSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.3, ALogP 1.29, HBA 4, HBD 4, PSA 137.92, QED 0.57
Compound (SMILES): N#Cc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1
InChIKey: HCTVQIDZKYRCLW-XXUGLENDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 288.3, ALogP 1.46, HBA 4, HBD 3, PSA 124.41, QED 0.7
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)CC(=S)N(CCCN3CCC(C#N)(c4ccccc4Cl)CC3)C2=O)cc1
InChIKey: IEMRAOUETYELPW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity towards cloned human Alpha-1A adrenergic receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 556.18, ALogP 6.75, HBA 4, HBD 0, PSA 47.34, QED 0.3
Compound (SMILES): O=C(NC1CCCCC1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: NSEIGQYUSFJQQX-UONOGXRCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.28, ALogP 3.94, HBA 3, HBD 4, PSA 90.46, QED 0.63
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)CC(=O)N(CC(O)CN3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1
InChIKey: GPYSFGFOHARXCT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity towards cloned human Alpha-1A adrenergic receptor
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 535.69, ALogP 4.58, HBA 5, HBD 1, PSA 84.64, QED 0.45
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)CC(=O)N(CCCN3CCC(C#N)(c4ccccc4Cl)CC3)C2=O)cc1
InChIKey: LDEQSIYHAXUIBH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity towards cloned human Alpha-1A adrenergic receptor
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 540.11, ALogP 5.95, HBA 4, HBD 0, PSA 64.41, QED 0.35
Compound (SMILES): C=C(C)C[N+](C)(C)c1cccc(OC)c1.[Br-]
InChIKey: AQMFKKOPYVJIIJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.31, ALogP 2.84, HBA 1, HBD 0, PSA 9.23, QED 0.54
Compound (SMILES): CC(=O)NC(=O)N(O)C(C)c1cc2ccccc2s1
InChIKey: ONAFXCMLXCRAGO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 278.33, ALogP 2.91, HBA 4, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): CC(C)(C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O
InChIKey: GQFRBPCNLMRESX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 318.3, ALogP 3.11, HBA 4, HBD 2, PSA 88.93, QED 0.52
Compound (SMILES): CC(=O)N(O)C(C)c1ccc(OC(C)c2ccccc2)cc1
InChIKey: SRCQIBMVMRUQFO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.37, ALogP 4.13, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)CSSC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: NSQLIUXCMFBZME-GDABCYKPSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 3080.5
Compound (SMILES): CC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
InChIKey: LLIWCAYHKZUTHH-YKRRANDESA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 871.1, ALogP 1.91, HBA 8, HBD 10, PSA 303.4, QED 0.03
Compound (SMILES): NCCCCN(CCCN)Cc1ccc2ccccc2c1
InChIKey: YNHWYDICHVVVJM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 285.44, ALogP 2.73, HBA 3, HBD 2, PSA 55.28, QED 0.7
Compound (SMILES): O=C(O)[C@H]1CCc2c(Cl)cc(Cl)cc2N1
InChIKey: OCQTWVCRQTZDDS-MRVPVSSYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 246.09, ALogP 2.8, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): N[C@@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: OKHDZBONRBUIKZ-HTRCEHHLSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.11, ALogP 2.26, HBA 3, HBD 3, PSA 75.35, QED 0.72
Compound (SMILES): N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: OKHDZBONRBUIKZ-POYBYMJQSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.11, ALogP 2.26, HBA 3, HBD 3, PSA 75.35, QED 0.72
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(CC(C)O)c1O
InChIKey: WRTDZAZMGCWWCS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 304.35, ALogP 0.87, HBA 7, HBD 4, PSA 127.51, QED 0.64
Compound (SMILES): C=CCOc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIKey: HIBNJZOVXZFUJA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 286.34, ALogP 1.81, HBA 6, HBD 2, PSA 96.28, QED 0.79
Compound (SMILES): CCC(=O)O[C@@]1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1C
InChIKey: REXOMGWVBIKJKZ-BIAFCPFJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid activity in terms of inhibition of [3H]dihydromorphine binding to Opioid receptor mu 1 in rat brain membrane.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 411.52, ALogP 4.98, HBA 4, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): CC(=O)N(O)C(C)c1ccc(OC(c2ccccc2)C(C)C)cc1
InChIKey: MHHHSOGJMNENJZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 327.42, ALogP 4.76, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): CC(=O)N(O)C(c1ccc(OCCc2ccccc2)cc1)C(C)C
InChIKey: SWWSDWFIXPPCLG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 327.42, ALogP 4.24, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): CC(=O)N(O)C(C)c1ccc(Oc2ccccc2)cc1
InChIKey: IFSGMKGPYFEFLF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 271.32, ALogP 3.78, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(C(=N)N)cc1)P(=O)(O)c1ccccc1
InChIKey: HAYSXPBNBHCWOA-FTJBHMTQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 531.55, ALogP 2.78, HBA 4, HBD 6, PSA 161.16, QED 0.11
Compound (SMILES): N=C(N)c1ccc(C[C@@H](NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)OCc2ccccc2)P(=O)(O)c2ccccc2)cc1
InChIKey: HNOQUENEJCPUEV-SAIUNTKASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 634.67, ALogP 5.24, HBA 5, HBD 5, PSA 154.6, QED 0.07
Compound (SMILES): NCCCN(CCCCN(CCCN)Cc1ccccc1)Cc1ccccc1
InChIKey: KTDTVIBDLIBKTM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Compound was evaluated for the competitive inhibition of trypanothione reduction by recombinant Trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 382.6, ALogP 3.47, HBA 4, HBD 2, PSA 58.52, QED 0.46
Compound (SMILES): Brc1ccc(N2CCNCC2)c2occc12
InChIKey: SDIIXDHANUSRGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 281.15, ALogP 2.6, HBA 3, HBD 1, PSA 28.41, QED 0.87
Compound (SMILES): NCC1(c2ccccc2)CC1
InChIKey: FUEMGCALFIHXAS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 147.22, ALogP 1.68, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C)(N3CCC(N(c4ccccc4)c4ccccc4)CC3)CC2)c(C)c1
InChIKey: XAKCAJVBHUYUGU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 531.77, ALogP 6.46, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): Cc1nc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: AZSCGFLVNBRMKE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 499.66, ALogP 4.63, HBA 5, HBD 0, PSA 66.62, QED 0.38
Compound (SMILES): C[N+](C)(Cc1ccccc1)c1ccccc1O.[Br-]
InChIKey: JDWIOLWBRBMXBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.32, ALogP 3.16, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): C=C(C)C[N+](C)(C)c1ccccc1OC.[Br-]
InChIKey: MINZNVAMBAWPCX-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.31, ALogP 2.84, HBA 1, HBD 0, PSA 9.23, QED 0.54
Compound (SMILES): CCCCCCc1ccc(-c2csc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)n2)cc1
InChIKey: CGOIQOHYFAKMEL-DHUJRADRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 640.87, ALogP 7.66, HBA 7, HBD 3, PSA 104.21, QED 0.1
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(F)c(F)c3)cs2)cc1
InChIKey: PSNUXVHTFCBHQG-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 592.69, ALogP 5.82, HBA 7, HBD 3, PSA 104.21, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: PRENICXUXBJNOT-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 574.7, ALogP 5.68, HBA 7, HBD 3, PSA 104.21, QED 0.18
Compound (SMILES): CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]cn1
InChIKey: YUQHSJYXGSISEE-IBGZPJMESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.54, HBA 4, HBD 4, PSA 111.9, QED 0.44
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]cn1)OCc1ccccc1
InChIKey: JTDSRZGLMVOLMU-QFIPXVFZSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 3.09, HBA 4, HBD 4, PSA 111.9, QED 0.33
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1c(Cl)cccc1Cl)C(=O)O)C(=O)O
InChIKey: SUPABNAXCCLJMI-PRWSZKMTSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 332.18, ALogP 2.9, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCCCCP(=O)(O)CCc1ccccc1
InChIKey: FHIVBAGIMHKAOW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Tested for inhibition of [3H]cholesteryl linoleate(CE) transfer from donor HDL to acceptor LDL driven by recombinant human cholesteryl ester transfer protein
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.63, ALogP 8.76, HBA 1, HBD 1, PSA 37.3, QED 0.17
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(-c2ccccc2)cc1)C(=O)O)C(=O)O
InChIKey: FGBTXHAWGXPKPW-ZLKFPQNLSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 339.39, ALogP 3.26, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)OCC
InChIKey: DRKDCOUMTGAAKG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.58, ALogP 3.05, HBA 6, HBD 1, PSA 84.94, QED 0.54
Compound (SMILES): CC(C)=CCN1Cc2c(F)ccc3nc(S)n(c23)C[C@@H]1C
InChIKey: BWXJQEVUMJWLQI-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 305.42, ALogP 3.63, HBA 4, HBD 1, PSA 21.06, QED 0.68
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: GFFLTURAVOQTBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 < 4.5 nM (pChEMBL 8.347000122070312)
Descriptors: MW 318.38, ALogP 2.04, HBA 7, HBD 2, PSA 105.51, QED 0.8
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2C
InChIKey: LSATYGDNBSFOOX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 312.42, ALogP 3.07, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): C=C(C)C[N+](C)(C)c1ccc(O)cc1.[Br-]
InChIKey: OYZQTABOGGPKDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.28, ALogP 2.54, HBA 1, HBD 1, PSA 20.23, QED 0.58
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1O
InChIKey: MYPWSRSRUZNFDA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 286.34, ALogP 1.67, HBA 6, HBD 3, PSA 107.28, QED 0.72
Compound (SMILES): Brc1cc(N2CCNCC2)c2occc2c1
InChIKey: MGIMPVLMJDPTDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 281.15, ALogP 2.6, HBA 3, HBD 1, PSA 28.41, QED 0.87
Compound (SMILES): O=C(CC(c1ccccn1)c1ccccn1)NCCCCc1c[nH]cn1
InChIKey: JBXSKUKOMYVPOG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against H3 receptor in guinea pig brain using [3H]N-alpha-methyl histamine as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 349.44, ALogP 2.86, HBA 4, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): COCC12Cc3ccc(O)cc3C(C)(CCC1N(C)C)C2
InChIKey: LMPYGANIBIHENG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]DPDPE at Opioid receptor delta 1 binding site
Measurement: Ki = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 289.42, ALogP 2.95, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1OC
InChIKey: QCPZITTZIDOXGX-LXYZTQFVSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 323.35, ALogP 1.61, HBA 5, HBD 3, PSA 119.08, QED 0.63
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCN(C)C)NC(=O)C(C)(C)C
InChIKey: ZVEMGMHMUHONSB-ZLGJCFISSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 496.78, ALogP 6.02, HBA 5, HBD 2, PSA 78.87, QED 0.12
Compound (SMILES): CC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: UWAQSJWJCXAOOI-LPRIMMJDSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 873.03, ALogP 0.34, HBA 9, HBD 11, PSA 340.7, QED 0.03
Compound (SMILES): CC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
InChIKey: VKNFJABNSMOWGE-BIUJTGHWSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 830, ALogP 2.33, HBA 8, HBD 9, PSA 276.3, QED 0.04
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: GGKXIITZBSPCQP-IZIWAXSGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 730.03, ALogP 4.9, HBA 7, HBD 5, PSA 170.35, QED 0.12