lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)cc1
InChIKey: WTMMMHOYGFOJHB-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 327.34, ALogP 2.17, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(/C=C2\OC(=S)NC2=O)cc(C(C)(C)C)c1O
InChIKey: YCDGZQICHRMMKB-LCYFTJDESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 333.45, ALogP 3.76, HBA 4, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CC1)CC3
InChIKey: GBFZDUXAYHZNHA-XKGZKEIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 311.43, ALogP 3.5, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Cc1cccc(-c2nc3c(N)nc(N)nc3nc2N)c1
InChIKey: YCKFHKBIDNIARX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 267.3, ALogP 1.14, HBA 7, HBD 3, PSA 129.62, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1
InChIKey: DDZJPETYMUJLIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 314.35, ALogP 2.92, HBA 6, HBD 2, PSA 103.6, QED 0.59
Compound (SMILES): Nc1nc(N)c2c(CNc3cccc4c3CCCC4)c[nH]c2n1
InChIKey: CAYFHAJGILGDLV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 308.39, ALogP 2.61, HBA 5, HBD 4, PSA 105.64, QED 0.59
Compound (SMILES): CCOC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: CFHAIPYYVCCNSN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 386.76, ALogP 3.97, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1ccccn1
InChIKey: ZEIJZPONRSMWPA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.01, ALogP 2.14, HBA 6, HBD 1, PSA 99.68, QED 0.54
Compound (SMILES): COC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: MZBDWXUBAMIONF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.29, ALogP 2.93, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): C=CCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: FNXHXOCZEHZZHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 364.32, ALogP 3.48, HBA 3, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1
InChIKey: CBAVXLBMIZUDPK-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.57, ALogP 3.88, HBA 4, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCSC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: UPHOZSILFMPAHS-PJRHAEEISA-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 648.95, ALogP 5.72, HBA 7, HBD 3, PSA 108.33, QED 0.16
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1
InChIKey: MAMDBBMJAYDZQJ-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.49, ALogP 2.84, HBA 4, HBD 2, PSA 83.47, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(/C=C2\OC(=O)NC2=O)cc(C(C)(C)C)c1O
InChIKey: JBRIUIQTRLLQOW-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: IC50 against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 317.39, ALogP 3.59, HBA 4, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): CN1C(=S)NC(=O)/C1=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: AADLAGXMYDHEAD-UVTDQMKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 346.5, ALogP 3.67, HBA 3, HBD 2, PSA 52.57, QED 0.6
Compound (SMILES): N=C(N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1
InChIKey: VXONTEUOQXFJJS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 462.98, ALogP 2.87, HBA 5, HBD 2, PSA 107.56, QED 0.45
Compound (SMILES): CN1C(=O)NC(=O)/C1=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: ZYDXOADHNHTENC-UVTDQMKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 330.43, ALogP 3.51, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cc1ncsc1CCNC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O
InChIKey: HDXMCPUBYMWVNU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 513.07, ALogP 2.51, HBA 7, HBD 1, PSA 99.68, QED 0.52
Compound (SMILES): Cn1cccc1CCNC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O
InChIKey: LYUPMGXLNJDWOT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 495.03, ALogP 2.08, HBA 6, HBD 1, PSA 91.72, QED 0.54
Compound (SMILES): O=C1c2ccc(OCC3CCC3)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCC1)CC3
InChIKey: CNPKHMRIMIVLGC-LLZJGCNPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.57, ALogP 5.36, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](NCC3)C2=O
InChIKey: HPLRGHPULWMCLT-JLJPHGGASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 271.36, ALogP 2.68, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(C)(C)C(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: QALLWMCSGPPNCJ-FQLXRVMXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 563.6, ALogP 4.89, HBA 8, HBD 2, PSA 123.99, QED 0.33
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(NC(=O)C/N=C(S)/N=C2\C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc1
InChIKey: VHTIGYUORSSAKF-NSHXYKRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) preparation.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 852.8, ALogP 8.1, HBA 8, HBD 5, PSA 164.36, QED 0.05
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: VUZDMGYIGBBIGO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) preparation.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 795.75, ALogP 9.14, HBA 7, HBD 4, PSA 135.68, QED 0.05
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: FFGSXKJJVBXWCY-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Poison activity at recombinant human topoisomerase 2beta using pBR322 plasmid as substrate after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.49, ALogP 0.45, HBA 8, HBD 6, PSA 122.72, QED 0.24
Compound (SMILES): O=C(Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3)c1ccccc1
InChIKey: HMZOMKWKBKHNRX-YRLRHBCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 428.58, ALogP 5.44, HBA 3, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3
InChIKey: RWOONUDEZVLRNB-HFSMHLIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 324.47, ALogP 3.77, HBA 3, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(C[C@@H]1CCCO1)CC3
InChIKey: BSCRKXLANCGZGY-WRGRXTPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 341.45, ALogP 3.27, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1
InChIKey: ZDCLAWKUXDCGDW-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 391.51, ALogP 3.1, HBA 4, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(Oc3ccccc3)cc2)s1
InChIKey: OELFZOQYHXDMPS-HHHXNRCGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 542.64, ALogP 5.4, HBA 5, HBD 3, PSA 108.49, QED 0.23
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCCN(CCc3ccccc3)CC2)cc1
InChIKey: SMKSBKDHUYNKNN-GCUVURNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 482.67, ALogP 5.5, HBA 3, HBD 0, PSA 39.15, QED 0.31
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCOC)CC2)cc1
InChIKey: VWVYYGDLCBLWGA-KRUMMXJUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 490.57, ALogP 4.53, HBA 4, HBD 0, PSA 48.38, QED 0.4
Compound (SMILES): CCOc1ccc2c(c1)[C@H](c1cc(OC)c(OC)c(OC)c1)N(c1nn[nH]n1)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: DNHOXWUVWOEOHX-RPBOFIJWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.54, ALogP 4.05, HBA 10, HBD 1, PSA 113.08, QED 0.37
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCCCCCn2ncc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2=O)CC1
InChIKey: AMSRQIGFIHJSPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex using [3H]-8-OH-DPAT
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 625.21, ALogP 5.01, HBA 9, HBD 0, PSA 87.29, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C4(C(=O)N5C6CCC5CC6)CCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: UZMFNKZHBPHLBG-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 574.81, ALogP 7.58, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: SEOCTGAGHDHXGZ-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.62, ALogP 3.74, HBA 3, HBD 2, PSA 75.43, QED 0.68
Compound (SMILES): CSc1nnc([C@@H]2C[C@@H](S)CN2C(=O)Nc2ccc(F)cc2)n1-c1ccccc1
InChIKey: ZXKNXENWGSKSTK-SJORKVTESA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 429.55, ALogP 4.41, HBA 6, HBD 2, PSA 63.05, QED 0.48
Compound (SMILES): CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc(F)cc2)n1-c1ccccc1
InChIKey: GQNAHJDQIXSACD-WBVHZDCISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.59, ALogP 3.56, HBA 7, HBD 1, PSA 68.09, QED 0.48
Compound (SMILES): CCCCC1CCN(C(=O)[C@H](Cc2ccccc2)O[C@@H](CCCC)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)CC1
InChIKey: AMJSWVFWQUQBKY-CPDVWBMRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 628.94, ALogP 6.83, HBA 5, HBD 3, PSA 99.1, QED 0.16
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: LUOIHJHGWSMHST-PRTBYXSSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 645.93, ALogP 4.62, HBA 7, HBD 4, PSA 120.36, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(O)(CO)C(C)(C)C
InChIKey: JDEIKUBOCBLEIF-IBUAGLKFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 587.76, ALogP 1.93, HBA 8, HBD 7, PSA 160.38, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(C)(O)C(C)(C)CO
InChIKey: RRQOGIALSFHGDG-IBUAGLKFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 587.76, ALogP 1.93, HBA 8, HBD 7, PSA 160.38, QED 0.17
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIKey: CNKCJRDFVSHDOR-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 549.03, ALogP 5.55, HBA 6, HBD 3, PSA 126.45, QED 0.21
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN1CCOCC1)C(C)C
InChIKey: NVMVSIUABPBQIL-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 787.1, ALogP 5.1, HBA 9, HBD 3, PSA 138.9, QED 0.1
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCN(CCc3cccs3)CC2)cc1
InChIKey: CTILZUUSPONXEP-IKPAITLHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 509.12, ALogP 5.82, HBA 4, HBD 0, PSA 39.15, QED 0.28
Compound (SMILES): CC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)cc(Br)c2ccccc12
InChIKey: MLWUFYIOPMICQS-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 430.14, ALogP 4.87, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2c(O)cccc12
InChIKey: ILJYCJNISPUHNO-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 367.25, ALogP 3.82, HBA 3, HBD 3, PSA 69.56, QED 0.71
Compound (SMILES): CC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2cc(O)ccc12
InChIKey: KBOSVKKDQZHTCI-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 367.25, ALogP 3.82, HBA 3, HBD 3, PSA 69.56, QED 0.71
Compound (SMILES): CCOC(=O)Cc1ccc(OC(=O)NN2CCOCC2)cc1
InChIKey: LIZQTPBTSKFKMI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 308.33, ALogP 1.13, HBA 6, HBD 1, PSA 77.1, QED 0.82
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCN(CC)CC2)cc1
InChIKey: SRQHPTXBSXORHX-FVDSYPCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 455.05, ALogP 5.32, HBA 3, HBD 0, PSA 39.15, QED 0.4
Compound (SMILES): COc1ccc(N2C(=O)[C@@](C(=O)Cc3ccccc3)(c3ccccc3)[C@H]2c2ccccc2)cc1
InChIKey: WYTBNSYILBXOOE-PQHLKRTFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 447.53, ALogP 5.53, HBA 3, HBD 0, PSA 46.61, QED 0.28
Compound (SMILES): c1cc2c(cc1-c1nn[nH]n1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JCEYFGFSKVUFMR-CZTZKLFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.51, ALogP 3.73, HBA 4, HBD 1, PSA 57.7, QED 0.9
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: CZOWYKOQKWYITK-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 3.3, HBA 3, HBD 3, PSA 99.26, QED 0.47
Compound (SMILES): Cc1ccccc1C#Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)s1
InChIKey: LPSDGPPONMJJGK-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 464.57, ALogP 3.91, HBA 4, HBD 3, PSA 99.26, QED 0.38
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(SCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: CPRWBTZQXQJFGK-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 648.95, ALogP 5.72, HBA 7, HBD 3, PSA 108.33, QED 0.16
Compound (SMILES): COC(=O)Cc1ccc(OC(=O)NN2CCOCC2)cc1
InChIKey: JUQOHZLVCWETLZ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 294.31, ALogP 0.74, HBA 6, HBD 1, PSA 77.1, QED 0.83
Compound (SMILES): O=C(NN1CCCC1)Oc1ccc(Cl)cc1
InChIKey: KHAZBDGYPCXOTF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 240.69, ALogP 2.44, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC[C@H]4C=C(C(=O)O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: TXEBOZXNQWFPJZ-ZQQHBOPZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against 5-alpha reductase was determined in human prostatic tissue expressed as apparent inhibition constant
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.65, ALogP 5.91, HBA 2, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): CCCCCCCCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O
InChIKey: BEMBIACANGICCA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of specific binding of LTB4 ( 0.1 nM) to receptors on intact human neutrophils
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 468.55, ALogP 6.18, HBA 5, HBD 2, PSA 114.04, QED 0.21
Compound (SMILES): CC[C@]1(CCCc2ccccc2)C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: VARYUPXKMPRXTG-XNMGPUDCSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.53, ALogP 6.2, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(-c2nn[nH]n2)cc13
InChIKey: PWTXBXKXSKQFAM-YXJHDRRASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 309.42, ALogP 2.55, HBA 4, HBD 1, PSA 57.7, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: VOXWQNPTPTZQPX-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 496.7, ALogP 6.48, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: HXKMQQLYEGWJQB-CEWLAPEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 310.49, ALogP 4.13, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1
InChIKey: NOAOFLQCVXNJPA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 496.7, ALogP 6.48, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CCS(=O)(=O)C(C)C
InChIKey: SDSLMEAFLBLGEX-BIHRQFPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renin
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 569.77, ALogP 2.73, HBA 7, HBD 4, PSA 150.9, QED 0.27
Compound (SMILES): O=C(N[C@@H](CCc1nnn[nH]1)C(=O)O)N[C@@H](CCc1nnn[nH]1)C(=O)O
InChIKey: CJGKWYDINDMVEE-WDSKDSINSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 368.31, ALogP -2.52, HBA 9, HBD 6, PSA 224.65, QED 0.26
Compound (SMILES): CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1Cc1ccc(F)cc1
InChIKey: WAUPDZJGGBCBAR-IRLDBZIGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.67, ALogP 4.77, HBA 7, HBD 1, PSA 68.09, QED 0.3
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: YWCLDDLVLSQGSZ-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 464.57, ALogP 3.91, HBA 4, HBD 3, PSA 99.26, QED 0.38
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: YOMOCOIGEKGJBP-XMMPIXPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 519.54, ALogP 3.46, HBA 6, HBD 3, PSA 151.63, QED 0.18
Compound (SMILES): CCN(CCO)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: STAWMTJSUZISPR-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 512.7, ALogP 5.46, HBA 4, HBD 3, PSA 81.25, QED 0.21
Compound (SMILES): NCc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FUSBCWRQOIJHOW-KSEOMHKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 324.51, ALogP 4, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(N4CCN(C)CC4)cc2)C3=O)CC1
InChIKey: GDKFMMHDPYDGQS-JCMHNJIXSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin B activated Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.55, ALogP 3.28, HBA 7, HBD 2, PSA 76.48, QED 0.7
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc([N+](=O)[O-])cc2)C3=O)CC1
InChIKey: ZCUPJNMFZQFHTK-YVLHZVERSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin B activated Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.4, ALogP 3.43, HBA 7, HBD 2, PSA 113.14, QED 0.46
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-YBSJPFSESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration against human Melanocortin 1 receptor (hMC1R)
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1095.28
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: ISWAVOIAJHNXBP-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 766.03, ALogP 6.94, HBA 8, HBD 3, PSA 135.66, QED 0.11
Compound (SMILES): CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)O)c2)cc1CCC(=O)O
InChIKey: CMMZAOHHIRUNGK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of specific binding of LTB4 ( 0.1 nM) to receptors on intact human neutrophils
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.56, ALogP 6.15, HBA 4, HBD 2, PSA 100.9, QED 0.23
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: KZWXNCYMBCRBBK-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 522.74, ALogP 7.01, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): CC[C@@]1(CCCc2ccccc2)C(=O)N(c2c(OC)cc(OC)cc2OC)[C@@H]1c1ccccc1
InChIKey: DAYZPZNGHCSPDD-PXJZQJOASA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.59, ALogP 6.22, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(C)C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: KIHQLDLWIZBSCP-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 468.65, ALogP 5.7, HBA 3, HBD 2, PSA 61.02, QED 0.29
Compound (SMILES): CN1CCC[C@@H](c2cccc(O)c2)C1
InChIKey: DKJJTEBJFLYIIS-LLVKDONJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 191.27, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): N#CCCn1nnnc1CC[C@H](NC(=O)N[C@@H](CCc1nnnn1CCC#N)C(=O)O)C(=O)O
InChIKey: YKDRWFQRVFRZGV-RYUDHWBXSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 4434 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.44, ALogP -1.74, HBA 13, HBD 4, PSA 250.51, QED 0.24
Compound (SMILES): CCN1CCC[C@H](c2cccc(O)c2)C1
InChIKey: GQOCTCQZVMEJSY-LBPRGKRZSA-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 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 205.3, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)c1nnn[nH]1)c1nnn[nH]1
InChIKey: CNHFZKJGXRYETP-WDSKDSINSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 4388 nM (pChEMBL 5.360000133514404)
Descriptors: MW 368.31, ALogP -1.48, HBA 9, HBD 6, PSA 224.65, QED 0.28
Compound (SMILES): NC(=O)CC[C@H](NC(=O)OCc1ccccc1)c1nc2ccsc2c(=O)o1
InChIKey: SDSLDSLPVWQZLW-ZDUSSCGKSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory concentration for peptidolytic activity against herpes simplex type-1 (HSV-1) protease at 10 uM.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.42, ALogP 2.48, HBA 7, HBD 2, PSA 124.52, QED 0.64
Compound (SMILES): CC(C)CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccccc1
InChIKey: ZOQPMFIWZLMKHE-VWNXMTODSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 524.74, ALogP 5.6, HBA 7, HBD 1, PSA 68.09, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1C[C@H](S)C[C@H]1c1nnc(SCC2CC2)n1-c1ccccc1
InChIKey: YDUUJOJYIGBFCP-VWNXMTODSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 522.72, ALogP 5.36, HBA 7, HBD 1, PSA 68.09, QED 0.26
Compound (SMILES): CCCSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccccc1
InChIKey: LSYJHBPJKFFXRH-GGAORHGYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 510.71, ALogP 5.36, HBA 7, HBD 1, PSA 68.09, QED 0.27
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(CN)cc13
InChIKey: XYIFHCHUVGLMRO-CGTJXYLNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 270.42, ALogP 2.83, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): CCN1CCN(/C(=N\c2ccccc2Cl)c2ccc(C(=O)OC)cc2)CC1
InChIKey: ABACXMSOOFDFCJ-ATJXCDBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 385.9, ALogP 3.84, HBA 4, HBD 0, PSA 45.14, QED 0.46
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: RQVXMBCNJPEXBI-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 522.74, ALogP 7.01, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(C(N)=O)cc13
InChIKey: KTMWGCFRTKWYQF-YXJHDRRASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 284.4, ALogP 2.47, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@H](C(=O)O)c1ccc(O)cc1)C(=O)O
InChIKey: PYEGHCSZCNESDB-ONGXEEELSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 340.29, ALogP 0.14, HBA 5, HBD 6, PSA 173.26, QED 0.39
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: FIZIVPDRBUXLJQ-QWRGUYRKSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.32, ALogP 0.3, HBA 4, HBD 5, PSA 153.03, QED 0.43
Compound (SMILES): CCN1CCC[C@@H](c2cccc(O)c2)C1
InChIKey: GQOCTCQZVMEJSY-GFCCVEGCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 205.3, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): C#CCN1CC[C@]23CCCC[C@H]2[C@H]1C(=O)c1ccc(O)cc13
InChIKey: NJPFJWKMEKVNOA-VDZJLULYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 295.38, ALogP 2.72, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CCN(CC)C(=O)[C@H](Cc1ccccc1)O[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: HVVVVBGJNRFLMC-CPFCZLQXSA-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 518.74, ALogP 4.09, HBA 5, HBD 3, PSA 99.1, QED 0.32
Compound (SMILES): CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: LDZGAMNZMSXJDP-FTJBHMTQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.49, ALogP 4.11, HBA 7, HBD 2, PSA 97.69, QED 0.54
Compound (SMILES): CCCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1OCC(=O)O)[C@@H](C(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: UUAVCCWBNUITBB-PKTNWEFCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for in vitro inhibition of [125I]ET1 binding to CHO cells expressing human Endothelin A receptor
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 520.53, ALogP 4.65, HBA 7, HBD 2, PSA 120.75, QED 0.39
Compound (SMILES): CN1CCN(NC(=O)Oc2ccc(Cl)cc2)CC1
InChIKey: JOOGRNLRCGPKRY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 269.73, ALogP 1.59, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): N#Cc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3
InChIKey: UNHCJFJJYXMVDS-RCZSKKKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 0, PSA 44.1, QED 0.82
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@H](C(=O)O)c1ccccc1)C(=O)O
InChIKey: BHWSUJZHJLACCJ-ONGXEEELSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 324.29, ALogP 0.43, HBA 4, HBD 5, PSA 153.03, QED 0.46
Compound (SMILES): COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: CQOQDQWUFQDJMK-SSTWWWIQSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 302.41, ALogP 3.62, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): CCOc1ccccc1OCCN1CCN(c2cnn(CCCCCCCN3CCN(c4ccccc4OC)CC3)c(=O)c2Cl)CC1
InChIKey: ANPDXXWCXYXWBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex using [3H]-8-OH-DPAT
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 667.3, ALogP 5.28, HBA 10, HBD 0, PSA 75.54, QED 0.18
Compound (SMILES): CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: GNPAXXVNNKLBEO-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 538.78, ALogP 7.15, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): CCNC(=O)[C@H](Cc1ccccc1)O[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: JJBDIVLVJYMPCP-KLSDWBHSSA-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 490.69, ALogP 3.36, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(C)C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: SFGBLPFLJXDFHC-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 468.65, ALogP 5.7, HBA 3, HBD 2, PSA 61.02, QED 0.29
Compound (SMILES): O=C(O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3
InChIKey: DKIHSWCVZDLLIX-LQBOVUBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 353.46, ALogP 3.88, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: AXMCBKVTDXJSIS-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 510.68, ALogP 5.47, HBA 4, HBD 2, PSA 70.25, QED 0.28
Compound (SMILES): CN1CCC[C@H](c2cccc(O)c2)C1
InChIKey: DKJJTEBJFLYIIS-NSHDSACASA-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 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 191.27, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(C)=CC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: ZJEWUZAKMLXIOP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 391.31, ALogP 5.06, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)[C@H](c2ccccc2)n2cccc2C(=O)OC)cc1
InChIKey: OIWRAJBJQDYPSG-SANMLTNESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 535.04, ALogP 5.24, HBA 7, HBD 2, PSA 98.38, QED 0.26
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)[C@H](CCCC)n2cccc2C(=O)OC)cc1
InChIKey: DVMFXMITTFQZBJ-NRFANRHFSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 515.05, ALogP 5.38, HBA 7, HBD 2, PSA 98.38, QED 0.3
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIKey: PPIUOEJRHBUSRA-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 535.04, ALogP 5.34, HBA 6, HBD 3, PSA 109.38, QED 0.23
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCS(C)(=O)=O)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: SLXJIYPCVXJXJL-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 680.95, ALogP 4.41, HBA 8, HBD 3, PSA 142.47, QED 0.2