lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: YLUYDFCTBUPYGJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 484.43, ALogP 4.84, HBA 6, HBD 1, PSA 74.22, QED 0.52
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)ccc2OC)cc1
InChIKey: CROFEMTXJUXGTE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 476.48, ALogP 3.84, HBA 8, HBD 1, PSA 92.68, QED 0.51
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: HLKMUFLREZOGEC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Ability to inhibit human HeLa cell dihydrofolate reductase in vitro was determined
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 457.47, ALogP 0.92, HBA 10, HBD 5, PSA 207.3, QED 0.28
Compound (SMILES): CSc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: BPTJMXBDLHQLJL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.5, ALogP 4.54, HBA 6, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2CC2CCCCC2)cc1
InChIKey: SXEVCCXWQGAXSQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 422.48, ALogP 4.55, HBA 6, HBD 1, PSA 74.22, QED 0.71
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Br)cc1
InChIKey: WPTBYSWSMZEWGH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 545.47, ALogP 5.57, HBA 4, HBD 1, PSA 35.94, QED 0.36
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cc(OC)cc(OC)c3)=C2Cc2ccccc2)cc1
InChIKey: ZOSIIZNBOBYSGU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 432.47, ALogP 4.11, HBA 6, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): Nc1nc(N)c2nc(CCSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: FXGBKUVTNNFJHR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Ability to inhibit Lactobacillus casei thymidylate synthase in vitro was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 471.5, ALogP 0.97, HBA 10, HBD 5, PSA 207.3, QED 0.26
Compound (SMILES): COC(=O)c1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: JDCWQSVRRACVNZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.44, ALogP 3.6, HBA 7, HBD 1, PSA 91.29, QED 0.6
Compound (SMILES): O=C1OC(O)(c2ccc(C(=O)O)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: JMKSBTHBIHNXTG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 430.41, ALogP 3.51, HBA 6, HBD 2, PSA 102.29, QED 0.6
Compound (SMILES): COc1ccc(CC2=C(c3ccc(OC)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: JCPFQTABMZGRMJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.47, ALogP 4.11, HBA 6, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): COc1cccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)c1
InChIKey: UEZAHMGOKOCCEP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.43, ALogP 3.82, HBA 6, HBD 1, PSA 74.22, QED 0.64
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(-c3ccccc3)cc2)cc1
InChIKey: PSQUTAPWIOSUQU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.53, ALogP 5.49, HBA 6, HBD 1, PSA 74.22, QED 0.36
Compound (SMILES): Nc1nc(N)c2nc(COc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: OXQRBFXBEFIQLR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Ability to inhibit human HeLa cell dihydrofolate reductase in vitro was determined
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 441.4, ALogP 0.21, HBA 10, HBD 5, PSA 216.53, QED 0.3
Compound (SMILES): COc1ccc(C2OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: QJPSOSYPFXRAKF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.43, ALogP 4.72, HBA 5, HBD 0, PSA 53.99, QED 0.58
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1
InChIKey: BOXRUELCJUEBJH-FBQMUFCQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity determined on Opioid receptor mu 1 in Guinea pig brain membranes using radioligand [3H]DAMGO
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 438.61, ALogP 4.47, HBA 4, HBD 3, PSA 72.8, QED 0.57
Compound (SMILES): CC(C)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LMMOSQPNZLZCQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Concentration required to inhibit Lactobacillus casei derived Dihydrofolate reductase activity by 50%
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.5, ALogP 1.05, HBA 10, HBD 5, PSA 210.54, QED 0.27
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C
InChIKey: UTGRGVUJLJJKSH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 520.53, ALogP 4.16, HBA 9, HBD 1, PSA 101.91, QED 0.44
Compound (SMILES): COc1ccc2ccc3c([nH]c4c5ccccc5nc(NCCCN(C)C)c34)c2c1
InChIKey: PYEIRPIIHGYZAD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Tested for inhibitory activity against Telomerase in telomerase repeat amplification protocol (TRAP) assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.51, ALogP 5.39, HBA 4, HBD 2, PSA 53.18, QED 0.38
Compound (SMILES): CCc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: FWUORMCJYYFPAJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.46, ALogP 4.38, HBA 5, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: RCINICONZNJXQF-MZXODVADSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): O=C1OC(O)(c2ccc(OCc3ccccc3)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: JPQNTLPMEWVANT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 492.53, ALogP 5.39, HBA 6, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): O=C1OC(O)(c2ccc3c(c2)OCO3)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: XRNWLGYOIPZNLV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 430.41, ALogP 3.54, HBA 7, HBD 1, PSA 83.45, QED 0.63
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2CC2CCCC2)cc1
InChIKey: CTANMDRPZQDKDO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.45, ALogP 4.16, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc3c2CCc2ccccc2C3=O)cc1
InChIKey: WDPRKEQNBXVDKN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 546.58, ALogP 5.15, HBA 7, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): COC(=O)c1cccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)c1
InChIKey: DUQFPDAAARLRLV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 474.47, ALogP 3.61, HBA 8, HBD 1, PSA 100.52, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: XTSAGPKOAVSKDU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 444.48, ALogP 4.6, HBA 6, HBD 1, PSA 74.22, QED 0.56
Compound (SMILES): COc1ccc(C2(OC)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: LSQBMBUQIJTXOS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity for human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.46, ALogP 4.48, HBA 6, HBD 0, PSA 63.22, QED 0.54
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2ccccc2)cc1C
InChIKey: PSZTVHNFWZCDLF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 460.48, ALogP 4.14, HBA 7, HBD 1, PSA 83.45, QED 0.55
Compound (SMILES): CCC1=C(c2ccc3c(c2)OCO3)C(=O)OC1(O)c1ccc(OC)cc1
InChIKey: ZIQBXJIFQHHELM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 354.36, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.85
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccccc1
InChIKey: GOMFYDFQXWRAGC-MAFNXUKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity of compound for Opioid receptor mu 1 was determined using [3H]DAMGO as radioligand from rat brain tissue
Measurement: Ki = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 422.61, ALogP 4.77, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cc(OC)ccc3OC)=C2Cc2ccccc2)cc1
InChIKey: BDMQTGZMPJVDBO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.47, ALogP 4.11, HBA 6, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: RRLFSIAYEBCALH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory activity against human GnRH receptor using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt]GnRH radioligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.69, ALogP 5.98, HBA 3, HBD 3, PSA 73.99, QED 0.23
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-VMGNSXQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue
Measurement: Ki = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): CCCCCCC12NC(Cc3ccccc31)c1ccccc12
InChIKey: AQMOWXBEYOPHHS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 291.44, ALogP 5.1, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CCCCCCCCCCC12NC(Cc3ccccc31)c1ccccc12
InChIKey: KJSRWXKSJRYNOV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 347.55, ALogP 6.66, HBA 1, HBD 1, PSA 12.03, QED 0.5
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(CN4CCOCC4)c[nH]3)cc2)cc1OC
InChIKey: JLKZKTWIISMPBF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 496.61, ALogP 2.5, HBA 8, HBD 3, PSA 101.1, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1
InChIKey: JKXNOBBQTKNUPF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat GnRH receptor binding
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 551.76, ALogP 7.41, HBA 3, HBD 3, PSA 73.99, QED 0.14
Compound (SMILES): C/C(C[C@H]1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccc1
InChIKey: SPHSCWQRCJOWIB-ZLGPJQJGSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from Prostaglandin I2 receptor of human platelets
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 443.54, ALogP 5.83, HBA 4, HBD 1, PSA 68.12, QED 0.33
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(Cc3nc(-c4cccs4)c[nH]3)cc2)cc1OC
InChIKey: YLHWGLFMHQLDMX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 493.63, ALogP 4.32, HBA 7, HBD 3, PSA 88.63, QED 0.24
Compound (SMILES): CCOCCNCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: FNAKPXHJPVVSGR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.51, ALogP 3.17, HBA 6, HBD 3, PSA 79.4, QED 0.44
Compound (SMILES): CCC/C(CCC1CCCc2c(OCC(=O)O)cccc21)=N\OC(c1ccccc1)c1ccccc1
InChIKey: KIQINFVUCTVKNT-HMZBKAONSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from Prostaglandin I2 receptor of human platelets
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 485.62, ALogP 7.31, HBA 4, HBD 1, PSA 68.12, QED 0.22
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CC)c1=O
InChIKey: RUHZTCYHUORQGT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.38, ALogP 0.84, HBA 7, HBD 2, PSA 127.05, QED 0.66
Compound (SMILES): CCn1c(=O)c2nc(-c3cccc(S(=O)(=O)O)c3)[nH]c2n(CC)c1=O
InChIKey: ZDMWNXDXWFLLCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 8424 nM (pChEMBL 5.070000171661377)
Descriptors: MW 364.38, ALogP 0.84, HBA 7, HBD 2, PSA 127.05, QED 0.66
Compound (SMILES): CNS(=O)(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1
InChIKey: LPZRXLXCLJHJNG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat GnRH receptor binding
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 504.7, ALogP 5.48, HBA 3, HBD 4, PSA 86.02, QED 0.19
Compound (SMILES): CCNC(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1
InChIKey: INZUACNSXZNPQY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat GnRH receptor binding
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 482.67, ALogP 6.75, HBA 2, HBD 4, PSA 68.95, QED 0.18
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(F)cc3)[nH]c2n(C)c1=O
InChIKey: JPESVWUOVQWRQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 274.25, ALogP 0.77, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Nurr1 in human SK-N-BE(2)-C cells measured by NBRE-based luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(NS(=O)(=O)C(C)C)cc2)c1
InChIKey: IPBDSWKOFMPJOU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat GnRH receptor binding
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 517.74, ALogP 6.76, HBA 3, HBD 3, PSA 73.99, QED 0.18
Compound (SMILES): C/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccc1
InChIKey: SPHSCWQRCJOWIB-ZTKZIYFRSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from Prostaglandin I2 receptor of human platelets
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 443.54, ALogP 5.83, HBA 4, HBD 1, PSA 68.12, QED 0.33
Compound (SMILES): CSc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(C)=O)CC1
InChIKey: PUBNGRNNBFIIHG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 398.96, ALogP 5, HBA 3, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3F)[nH]c2n(C)c1=O
InChIKey: VXOYGUZWGONGNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 274.25, ALogP 0.77, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: FLTBEMVEAFMWDD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 352.86, ALogP 4.28, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: YYEXUBCYPMTWGL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat GnRH receptor binding
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 475.66, ALogP 5.25, HBA 3, HBD 3, PSA 87.98, QED 0.27
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(-c4ccccc4)cnc32)CC1
InChIKey: OWANSEFRVFQYIX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.96, ALogP 5.94, HBA 2, HBD 0, PSA 33.2, QED 0.48
Compound (SMILES): CNC(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1
InChIKey: SIMJTJXBIPKBOE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat GnRH receptor binding
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.65, ALogP 6.36, HBA 2, HBD 4, PSA 68.95, QED 0.2
Compound (SMILES): N#CCC12NC(Cc3ccccc31)c1ccccc12
InChIKey: YCPSGTGETFVEQO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 246.31, ALogP 3.04, HBA 2, HBD 1, PSA 35.82, QED 0.84
Compound (SMILES): C=CCC12NC(Cc3ccccc31)c1ccccc12
InChIKey: ZEZKMPQSDDFEQR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 247.34, ALogP 3.71, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(=O)NCCc1cccc2ccc3c(c12)C=CCO3
InChIKey: FTZVUKIJZSOGMD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 267.33, ALogP 2.92, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CC(=O)NCCc1cccc2ccc3occc3c12
InChIKey: HOHDDLRGGWNJJN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 253.3, ALogP 3.26, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CC(=O)NCCc1cccc2ccc3c(c12)C(=O)CO3
InChIKey: JKDJHCNMGOZSAO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 269.3, ALogP 2.09, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: ACGUYXCXAPNIKK-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.91, ALogP 6.61, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(N)cc2)c1
InChIKey: ANAUVWGIZINCBY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat GnRH receptor binding
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 411.59, ALogP 6.19, HBA 2, HBD 3, PSA 53.84, QED 0.23
Compound (SMILES): C/C(C[C@@H]1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccc1
InChIKey: SPHSCWQRCJOWIB-ZOPZMGNLSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from Prostaglandin I2 receptor of human platelets
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 443.54, ALogP 5.83, HBA 4, HBD 1, PSA 68.12, QED 0.33
Compound (SMILES): C/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OCc1ccccc1
InChIKey: HVHOJZHORVNYEO-XQNSMLJCSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from Prostaglandin I2 receptor of human platelets
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 367.45, ALogP 4.24, HBA 4, HBD 1, PSA 68.12, QED 0.56
Compound (SMILES): CCS(=O)(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1
InChIKey: NEAAIRIEWPFXMY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat GnRH receptor binding
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.71, ALogP 6.37, HBA 3, HBD 3, PSA 73.99, QED 0.2
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(C)ccnc32)CC1
InChIKey: OYPLAXJPSYQQHQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.89, ALogP 4.59, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Cl)cnc32)CC1
InChIKey: OCTCGJOOXMBSHC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 387.31, ALogP 4.93, HBA 2, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): CC(=O)NCCc1cccc2ccc3c(c12)CCCO3
InChIKey: NMWLOKCBICPAGP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 269.34, ALogP 2.84, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Cc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c(N)c1
InChIKey: GFUAEHANUKOGNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 285.31, ALogP 0.52, HBA 6, HBD 2, PSA 98.7, QED 0.64
Compound (SMILES): Oc1c(I)cc(Cl)c2cccnc12
InChIKey: QCDFBFJGMNKBDO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 305.5, ALogP 3.2, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)CC)C(N)=O
InChIKey: CZNBDSTYWDTZEW-GBXBSPDPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1504.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)CC)C(N)=O
InChIKey: RQEGEYANOYWCNX-SMEOMLDJSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1541.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(CCCCC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: ANCKUCKTAIGDLE-YNFQJCBDSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1428.74
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CC)c1=O
InChIKey: NNJRJJBASPAHEQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 333.78, ALogP 1.83, HBA 6, HBD 2, PSA 98.7, QED 0.71
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(F)cc2)c1
InChIKey: WVIWDONZEOIQBO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat GnRH receptor binding
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.57, ALogP 6.75, HBA 1, HBD 2, PSA 27.82, QED 0.29
Compound (SMILES): CCCC12NC(Cc3ccccc31)c1ccccc12
InChIKey: FYZYJIPHMYDLKT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 249.36, ALogP 3.93, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): COc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: YJYPHIXNFHFHND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 60 mins
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 243.31, ALogP 2.53, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2n(C)c1=O
InChIKey: SPWKKLUSQDRAFJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 332.36, ALogP 2.29, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): CCc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: SPTFXICRVVGLEN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 284.32, ALogP 1.19, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(C)(C)C)c[nH]3)cc2)cc1OC
InChIKey: XOVWJSJPGSUEGT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 453.58, ALogP 3.96, HBA 6, HBD 3, PSA 88.63, QED 0.38
Compound (SMILES): CCCNCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: MOAJWVAXQNJPPR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.48, ALogP 3.54, HBA 5, HBD 3, PSA 70.17, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: QOXMLUHTRMYNKF-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibitory activity against HIV-1 protease
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 587.72, ALogP 3.48, HBA 6, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): CCCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: GKEZUQAKQIACNG-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 615.77, ALogP 4.26, HBA 6, HBD 4, PSA 133.83, QED 0.19
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(Cl)cc3)[nH]c2n(C)c1=O
InChIKey: PJMZAQWLPMVOMG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 290.71, ALogP 1.28, HBA 5, HBD 1, PSA 72.68, QED 0.73
Compound (SMILES): CC(=O)NCCC1CCCc2ccc3c(c21)CCCO3
InChIKey: IHUJPHWOKWPNKM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 273.38, ALogP 2.96, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(O)nc32)CC1
InChIKey: XIFQKLPIMPLRCU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.86, ALogP 3.98, HBA 3, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cn2)cc1OC
InChIKey: CHGOMLLLZPHCNH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 480.59, ALogP 3.79, HBA 8, HBD 3, PSA 101.52, QED 0.27
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC(C)O)cc3)[nH]c2n(CC)c1=O
InChIKey: VTURWZHAFVCUAT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 421.48, ALogP 0.25, HBA 8, HBD 3, PSA 139.08, QED 0.5
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: PACZUAOKBGMJAN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.58, ALogP 6.31, HBA 2, HBD 3, PSA 48.05, QED 0.28
Compound (SMILES): C=CCn1c(=O)c2[nH]c(-c3ccc(Cl)cc3N)nc2n(C)c1=O
InChIKey: USCYHRLWVIVKKT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.76, ALogP 1.51, HBA 6, HBD 2, PSA 98.7, QED 0.56
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(N)cc3)[nH]c2n(C)c1=O
InChIKey: LWDNIXPAGBUFTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 271.28, ALogP 0.21, HBA 6, HBD 2, PSA 98.7, QED 0.62
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(N)(=O)=O)cc3)[nH]c2n(CC)c1=O
InChIKey: RNDDLALJHLTIAQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 363.4, ALogP 0.24, HBA 7, HBD 2, PSA 132.84, QED 0.68
Compound (SMILES): CCn1c(=O)c2nc(-c3cccc(S(=O)(=O)NCCN(C)C)c3)[nH]c2n(CC)c1=O
InChIKey: VMZQKHWPZPAMQG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 434.52, ALogP 0.43, HBA 8, HBD 2, PSA 122.09, QED 0.53
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: RFYHPXJQXISTIB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat GnRH receptor binding
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.58, ALogP 6.51, HBA 3, HBD 2, PSA 70.96, QED 0.17
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(C(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: VOGIMZNURUXDIJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]cyclohexyladen from A1 adenosine receptor derived from rat cerebral cortical membrane assessed as inhibition constant
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.27, ALogP 0.33, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1
InChIKey: JIXVDTKCCAXRPT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat GnRH receptor binding
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.63, ALogP 6.57, HBA 2, HBD 3, PSA 56.92, QED 0.24
Compound (SMILES): CN(C)c1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: HTNJPRJMROLZIT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 299.33, ALogP 0.69, HBA 6, HBD 1, PSA 75.92, QED 0.76
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(I)cc3)[nH]c2n(C)c1=O
InChIKey: MXOUVFQZWDRQII-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 382.16, ALogP 1.23, HBA 5, HBD 1, PSA 72.68, QED 0.64
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)N4CCSCC4)cc3)[nH]c2n(CC)c1=O
InChIKey: YZLLYEOGJHBEBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 449.56, ALogP 1.33, HBA 8, HBD 1, PSA 110.06, QED 0.63
Compound (SMILES): COCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1
InChIKey: VCZOJHDSELRWFA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.53, ALogP 2.81, HBA 7, HBD 3, PSA 97.86, QED 0.35
Compound (SMILES): CC/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccc1
InChIKey: TWFCJHGHTJJDOC-QCWLDUFUSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from Prostaglandin I2 receptor of human platelets
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.57, ALogP 6.22, HBA 4, HBD 1, PSA 68.12, QED 0.29
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(Cl)ccnc32)CC1
InChIKey: RLBDKTYGOAMAQN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 387.31, ALogP 4.93, HBA 2, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(Cl)nc32)CC1
InChIKey: ZVZFJAIIYGYWMA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 387.31, ALogP 4.93, HBA 2, HBD 0, PSA 33.2, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: VMNCMSQBCKDMCX-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibitory activity against HIV-1 protease
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 575.78, ALogP 4.28, HBA 5, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCC(=O)OCC)cc3)[nH]c2n(CCC)c1=O
InChIKey: BCNIMWNZIJLNRF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 505.6, ALogP 1.99, HBA 9, HBD 2, PSA 145.15, QED 0.28
Compound (SMILES): COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c(OC)c1
InChIKey: HBUQFUGZVUPQIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.32, ALogP 0.64, HBA 7, HBD 1, PSA 91.14, QED 0.77
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(N)cc3N)[nH]c2n(C)c1=O
InChIKey: RKVTVINMOKCDMH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 286.3, ALogP -0.21, HBA 7, HBD 3, PSA 124.72, QED 0.53
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c[nH]3)cc2Cl)cc1OC
InChIKey: ZSRTVSDWWVDXRC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 510.82, ALogP 4.08, HBA 6, HBD 3, PSA 88.63, QED 0.34
Compound (SMILES): CCOCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1
InChIKey: XHJOOCZRTHBEQS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 455.56, ALogP 3.2, HBA 7, HBD 3, PSA 97.86, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(N)=O
InChIKey: ACBDUOJWJJGQFI-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibitory activity against HIV-1 protease
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 588.71, ALogP 3.02, HBA 6, HBD 5, PSA 159.85, QED 0.19
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NS(=O)(=O)C2CCCCC2)c1=O)B1OC(C)(C)C(C)(C)O1
InChIKey: ZVOSKJOTPPNLCO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 590.53
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc(C(=O)O)c3)[nH]c2n(C)c1=O
InChIKey: QRGYKGMTLSMLOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.27, ALogP 0.33, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccncc2)c1=O)C(=O)C(F)(F)F
InChIKey: ZCSSBKPWYBEIFP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 549.48, ALogP 3.47, HBA 8, HBD 2, PSA 132.28, QED 0.39