lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1CC1CCCCC1
InChIKey: RDARVQBHWDFAPA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 372.42, ALogP 2.5, HBA 5, HBD 2, PSA 111.1, QED 0.57
Compound (SMILES): O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: XSOOLQYDISZIKZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 515.14, ALogP 4.26, HBA 3, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)c(C(C)C)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1
InChIKey: NKFMECVAIOCUQQ-DHIUTWEWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.58, ALogP 5.72, HBA 6, HBD 1, PSA 77.76, QED 0.41
Compound (SMILES): COC(=O)c1c(C(=O)OC)c(C(C)C)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1
InChIKey: UVRRDSHLWNNMFF-IAGOWNOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 461.49, ALogP 3.45, HBA 8, HBD 1, PSA 104.06, QED 0.5
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1CC
InChIKey: NSRNYHXNPLWZPI-FGZHOGPDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 461.56, ALogP 5.02, HBA 6, HBD 1, PSA 77.76, QED 0.48
Compound (SMILES): CC(C)c1c(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: CYQFBCSURRCKJW-JUGDMTMFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.49, ALogP 4.68, HBA 5, HBD 3, PSA 95.58, QED 0.43
Compound (SMILES): COc1cc(N(C)CC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: LKRXQZIHVMYTOZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 373.46, ALogP 1.91, HBA 8, HBD 2, PSA 108.75, QED 0.79
Compound (SMILES): CN(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: NOPXBBPKPRMIGP-ANNPTLPBSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.48, ALogP 3.62, HBA 6, HBD 3, PSA 98.82, QED 0.45
Compound (SMILES): O=C1CSC(=O)N1CCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: SVJLSFJRDLENER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 374.47, ALogP 2.43, HBA 7, HBD 0, PSA 69.89, QED 0.72
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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GGYWLZFXFKFWKL-DUTRBICYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1074.26
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)C2CCCCC2)CC1.O=C(O)C(F)(F)F
InChIKey: QAGNYZNGAOPDDG-RTMHRLLKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.64, ALogP 4.37, HBA 3, HBD 2, PSA 75.43, QED 0.66
Compound (SMILES): CC(C)CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: CDVYEYANHXGLCX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.4, ALogP 4.16, HBA 4, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCNC4)C(=O)N12.[Na+]
InChIKey: RZGBEMBTQHROPS-ZDFSRXSCSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: In vitro inhibitory activity against Class A (TEM-1) beta-Lactamases
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 304.33, ALogP 0.21, HBA 6, HBD 2, PSA 87.46, QED 0.6
Compound (SMILES): CCc1cccc(OC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: HPSVGPXJVPTNPI-XRHWURSXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 532.59, ALogP 4.47, HBA 7, HBD 2, PSA 106.56, QED 0.42
Compound (SMILES): CNc1cccc(-c2nc(C(C)C)n(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)c1.[Na+]
InChIKey: NVCCLELSMCBHCD-OKULQAPRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.54, ALogP 4.58, HBA 6, HBD 4, PSA 107.61, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2c(F)c(F)c(F)c(F)c2c1=O
InChIKey: GSPJFMOQINSESG-PTTAZLHSSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Reversible inhibitory activity against Protease
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 699.66, ALogP -0.61, HBA 9, HBD 6, PSA 217.43, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIKey: SBCPDNIZHLFVQX-PTRHGPIFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Reversible inhibitory activity against Protease
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 629.72, ALogP -0.83, HBA 9, HBD 5, PSA 208.64, QED 0.17
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: RYRPFOQQASMHEX-HFMFDGBZSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1258.47
Compound (SMILES): CCCCc1ccc(Cc2c(CC)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccn23)cc1
InChIKey: JCHWCQDRIDQFBJ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.51, ALogP 3.57, HBA 5, HBD 2, PSA 111.1, QED 0.35
Compound (SMILES): CCCCC[C@H]1CCCC(Cc2c(CC)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccn23)C1
InChIKey: QOJNNCCYNBNWIG-ZENAZSQFSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.58, ALogP 4.56, HBA 5, HBD 2, PSA 111.1, QED 0.28
Compound (SMILES): O=S(=O)(O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: IAGBIZJZJUQADZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [gamma-32P]-ATP from Epidermal growth factor receptor in A431 cell-free extracts
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 311.31, ALogP 1.66, HBA 6, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1csc(-c2cccs2)c1
InChIKey: JCPOWASHTHZWMK-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.56, ALogP 4.01, HBA 7, HBD 2, PSA 111.1, QED 0.28
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c(C(C)C)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1
InChIKey: GKCRROLRCQXGSL-RTBURBONSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 489.54, ALogP 4.23, HBA 8, HBD 1, PSA 104.06, QED 0.42
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cc3)c(CO)nn12
InChIKey: AFEASZOEKJUDNB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 372.9, ALogP 4.48, HBA 5, HBD 1, PSA 53.66, QED 0.66
Compound (SMILES): CCCN(CCC)c1cc(COC)nc2c(-c3ccc(Cl)cc3)c(C)nn12
InChIKey: ZIYJDJKEBZWQNL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.93, ALogP 5.13, HBA 5, HBD 0, PSA 42.66, QED 0.54
Compound (SMILES): CCCN(CCC)c1cc(C(F)(F)F)nc2c(-c3ccc(Cl)cc3)c(C)nn12
InChIKey: FXBCOLKBQNSGDA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.87, ALogP 6, HBA 4, HBD 0, PSA 33.43, QED 0.5
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: VHABBACKJCIPOP-VRHXWEEISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.52, ALogP 4.85, HBA 5, HBD 3, PSA 95.58, QED 0.44
Compound (SMILES): O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NC1CCCCC1
InChIKey: RHMDXGNHLMFANS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 401.55, ALogP 3.56, HBA 4, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: NJJLTFMJOXKEJC-QCVDVZFFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 428.44, ALogP 3.86, HBA 5, HBD 3, PSA 95.58, QED 0.51
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: XUCSIJVANOTEDW-FFZORDHOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1126.29
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C(=O)C1
InChIKey: NVMPJRLPVHHXRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.58, ALogP 3.37, HBA 6, HBD 0, PSA 56.75, QED 0.54
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC2c3ccccc3-c3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: ZREAINGGZLCPQB-YCGDUCFESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 562.62, ALogP 5.15, HBA 6, HBD 2, PSA 97.33, QED 0.32
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)c2ccccc2C)cc1.O=C(O)C(F)(F)F
InChIKey: SLDYIZDYCUDELQ-XDPOZEINSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 578.67, ALogP 5.48, HBA 6, HBD 2, PSA 97.33, QED 0.27
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2C)c2ccccc2C)cc1.O=C(O)C(F)(F)F
InChIKey: AVYPDSIWNYBNQV-ADGGOKABSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 592.69, ALogP 5.79, HBA 6, HBD 2, PSA 97.33, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NO)cc1
InChIKey: CPWMZTRXCCYTDM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 316.38, ALogP 0.89, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(OC)cccc2OC)cc1
InChIKey: BKGYGEADRLJUHK-LVPRMVSMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 534.57, ALogP 3.92, HBA 8, HBD 2, PSA 115.79, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(C)C(=O)NO)cc1
InChIKey: QTXKDSNGGLBSKK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.87, ALogP 2.43, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: VDDKIBQLKXMKIW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 458.79, ALogP 3.12, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1
InChIKey: MXHFBGKZQZRDCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 395.5, ALogP 3.75, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NCC(=O)CC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SUMSUVXHWGYALM-FGZSBDNFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 818.94, ALogP 0.08, HBA 9, HBD 11, PSA 294.96, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NC2CCC(C(N)=O)N2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: TYVUXYPDLFXRAM-BUHJKCHCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 750.86, ALogP 0.54, HBA 7, HBD 9, PSA 257.49, QED 0.07
Compound (SMILES): CCCN(CC1CC1)c1cc(SC)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: AWWQTWFZYCICFJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 435.42, ALogP 6.36, HBA 5, HBD 0, PSA 33.43, QED 0.32
Compound (SMILES): Oc1ccc2c(c1O)Cc1cccc3c1[C@H]2CNC3
InChIKey: ZQTSNGJHMUKLOM-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro inhibition of [125I]SCH-23982 binding to Dopamine receptor D1 of rat striatal membrane
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 253.3, ALogP 2.24, HBA 3, HBD 3, PSA 52.49, QED 0.63
Compound (SMILES): Oc1ccc2c(c1O)Cc1cccc3c1[C@@H]2CNC3
InChIKey: ZQTSNGJHMUKLOM-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro inhibition of [125I]SCH-23982 binding to Dopamine receptor D1 of rat striatal membrane
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 253.3, ALogP 2.24, HBA 3, HBD 3, PSA 52.49, QED 0.63
Compound (SMILES): CC(C)c1nc(-c2cccnc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: RVLSTMKANDGBNJ-WNRICWKXSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.49, ALogP 3.93, HBA 6, HBD 3, PSA 108.47, QED 0.47
Compound (SMILES): CCc1c(C(=O)C(=O)N(C)C)c2c(OCC(=O)O)cccn2c1Cc1ccccc1
InChIKey: OVUHEWUKLLKSLR-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.45, ALogP 2.83, HBA 5, HBD 1, PSA 88.32, QED 0.46
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O
InChIKey: HZOTZTANVBDFOF-PBCQUBLHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C
InChIKey: ZOBDWFRKFSPCRB-UNMCSNQZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 381.48, ALogP 4.16, HBA 5, HBD 1, PSA 54.04, QED 0.87
Compound (SMILES): CN(CCC1CCN(CC2COc3ccccc3O2)CC1)C(=O)Nc1ccccc1
InChIKey: NCFQNALJMWRWNO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 409.53, ALogP 4.09, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): O=C(NC(=S)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1
InChIKey: CDHBLUWCCWHWDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.58, ALogP 3.23, HBA 5, HBD 2, PSA 62.83, QED 0.67
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCc3ccncc3)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: NJSSZEIASOURIM-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 489.58, ALogP 5.4, HBA 5, HBD 1, PSA 86.69, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: IVUHCOWRQLCRIT-UTALAWHWSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1197.38
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: WRSUAEFOSNASPN-JBRKIFEHSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1228.4
Compound (SMILES): CS(=O)(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1
InChIKey: GWVSKFQVFXIYMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.47, ALogP 1.48, HBA 5, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: KZCXDHLCHUSVLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.57, ALogP 3.22, HBA 5, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: SAMSZIWMYYPCOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 470.61, ALogP 4.88, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): CC(C)c1cc(-c2ccccn2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: CYYFWLRWUQEXDC-WOJBJXKFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 422.5, ALogP 4.94, HBA 5, HBD 1, PSA 64.35, QED 0.57
Compound (SMILES): Cc1c(C)c(C(C)C)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1
InChIKey: KHNPIGQSDPPQFX-RTBURBONSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.47, ALogP 4.49, HBA 4, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C#N)cc2)c(-c2ccc(F)cc2)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1C(C)C
InChIKey: IYDDXEIYERNMIL-DNQXCXABSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 518.59, ALogP 5.59, HBA 7, HBD 1, PSA 101.55, QED 0.39
Compound (SMILES): Cc1cc(-c2nc(C(C)C)n(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)cc(C)c1Cl.[Na+]
InChIKey: RBAALVDTIWPQPT-WMOSEPNOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501, ALogP 5.81, HBA 5, HBD 3, PSA 95.58, QED 0.34
Compound (SMILES): NC(=O)C(=O)c1c(C2CC2)c(Cc2ccccc2-c2ccccc2)n2cccc(OCCCC(=O)O)c12
InChIKey: KSVZNVIIHUWIFZ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 496.56, ALogP 4.99, HBA 5, HBD 2, PSA 111.1, QED 0.17
Compound (SMILES): S=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1
InChIKey: YUZZRQPWYLSRIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.57, ALogP 3.92, HBA 4, HBD 2, PSA 45.76, QED 0.7
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCc3ccccn3)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: CCHBZDWYYMDKLJ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 489.58, ALogP 5.4, HBA 5, HBD 1, PSA 86.69, QED 0.22
Compound (SMILES): Cc1c(C(N)=O)c2c(NCC(=O)O)cccn2c1Cc1ccccc1
InChIKey: SGEIYUDGOUMHKL-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 337.38, ALogP 2.43, HBA 4, HBD 3, PSA 96.83, QED 0.64
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCCCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: HYBJSDCHXNCKCO-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.57, ALogP 5.03, HBA 4, HBD 2, PSA 94.03, QED 0.3
Compound (SMILES): CC(C)c1cc(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: QNMWKGJIZRTANI-FGZHOGPDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 421.51, ALogP 5.54, HBA 4, HBD 1, PSA 51.46, QED 0.53
Compound (SMILES): COCCN(CCOC)c1cc(C)nc2c(-c3ccc(OC)cc3OC)c(C)nn12
InChIKey: XUFWALURWPQZNL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 414.51, ALogP 3.13, HBA 8, HBD 0, PSA 70.35, QED 0.5
Compound (SMILES): CC(C)c1nc(-c2cccc(S(C)(=O)=O)c2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: IWKFHGNYGVALFW-JUGDMTMFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.59, ALogP 3.94, HBA 7, HBD 3, PSA 129.72, QED 0.37
Compound (SMILES): O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCCN1c1ccccc1
InChIKey: FFXZAVMSBRRUNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.57, ALogP 4.26, HBA 4, HBD 0, PSA 45.25, QED 0.68
Compound (SMILES): CCc1cc(-c2c(-c3ccc(F)cc3)nc(C(C)C)n2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])cc(CC)c1F.[Na+]
InChIKey: PMXCEEWCKPRIPA-XAHLZLSZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.6, ALogP 5.8, HBA 5, HBD 3, PSA 95.58, QED 0.3
Compound (SMILES): O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccccc1
InChIKey: QDSZCLOZPZIBJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 421.54, ALogP 3.87, HBA 4, HBD 0, PSA 45.25, QED 0.71
Compound (SMILES): [O-][n+]1cc(Br)cc2nc(O)c(O)nc21
InChIKey: WDDWOFLAEYFKEE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity in rat brain cortical membranes by the displacement of [3H]- DCKA at N-methyl-D-aspartate glutamate receptor 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 258.03, ALogP 0.44, HBA 5, HBD 2, PSA 93.18, QED 0.53
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2cccc(C)c2C)cc1
InChIKey: UHXUKJPNFOYGKB-OFEZKSIWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.57, ALogP 4.52, HBA 6, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): CCCN(C/C=C/I)[C@@H]1CCc2ccc(O)cc2C1
InChIKey: RTMIJLQPWFKAFE-WEJQMCOXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity was tested against dopamine receptor D3 in Sf9 cells
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCCCC(=O)O)cccn2c1Cc1ccccc1
InChIKey: BYAVCKDYXNESFB-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.45, ALogP 3, HBA 5, HBD 2, PSA 111.1, QED 0.3
Compound (SMILES): O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NC(=O)c1ccccc1
InChIKey: JHLLCDAGMAZZJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 423.51, ALogP 3.07, HBA 5, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccs1
InChIKey: JQXJVILJHCTNFX-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.43, ALogP 2.29, HBA 6, HBD 2, PSA 111.1, QED 0.46
Compound (SMILES): NC(=O)[C@H]1CCCCNC(=O)C[C@H](N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VESJJEZSWHFEGA-MOYCDPRRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 919.06, ALogP -0.95, HBA 10, HBD 12, PSA 352.58, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: JMFDAPXKXHNPIL-UHBUPIKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 961.1, ALogP -0.77, HBA 10, HBD 12, PSA 355.66, QED 0.04
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(N)=O)CCCCNC1=O
InChIKey: QVLFTJGCGVDBFK-LYASGPROSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1074.26
Compound (SMILES): CCCN(CC1CC1)c1cc([S+](C)[O-])nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: BHFWICOHPLTYNY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 451.42, ALogP 5.38, HBA 5, HBD 0, PSA 56.49, QED 0.36
Compound (SMILES): CN(C)c1ncc(C(=O)O)cn1
InChIKey: GQCWZXRVFHICLV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 167.17, ALogP 0.24, HBA 4, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): CC(C)[C@@H]1NC(=O)CNC(=O)COc2ccc(cc2)C[C@@H](C(=O)C(F)(F)C(=O)NCc2ccccc2)NC1=O
InChIKey: FENHLDPCCNRQQC-REWPJTCUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro ability to inhibit HIV-protease.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.56, ALogP 0.88, HBA 6, HBD 4, PSA 142.7, QED 0.31
Compound (SMILES): COC(=O)c1cnc(N(C)C)nc1Cc1ccccc1
InChIKey: ALGPHWKOWZYGMC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Inhibition of [3H]-CHA binding to Adenosine A1 receptor in guinea pig heart
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 271.32, ALogP 1.92, HBA 5, HBD 0, PSA 55.32, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: RVKFQAJIXCZXQY-CBZIJGRNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Compound was tested for its ability to inhibit human embryonal kidney cell derived steroid sulfatase activity in transforming [3H]E1S (estrone sulfate) to E1
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 349.45, ALogP 2.69, HBA 4, HBD 1, PSA 86.46, QED 0.89
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1ccccc1
InChIKey: PRRYOIWFNVYWIC-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human Steroid sulfatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.51, ALogP 2.87, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CCOC)cc1
InChIKey: FGUXLHMMTIYRQF-FUKIBTTHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 558.68, ALogP 5.21, HBA 6, HBD 2, PSA 97.33, QED 0.33
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: UPDJOSNZUZGRHX-QHTOAADSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity was evaluated against Coagulation factor X
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 538.63, ALogP -0.93, HBA 8, HBD 5, PSA 195.22, QED 0.16
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KBFZBNIXXHHVRS-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against purified human Steroid sulfatase
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 496.51, ALogP 3.89, HBA 5, HBD 1, PSA 92.78, QED 0.63
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3CCc3ccccc32)CC1.O=C(O)C(F)(F)F
InChIKey: VVCWSNRRANJSGV-QPNGRYJLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 459.63, ALogP 3.93, HBA 3, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): CN1CCc2ccc3c(=O)oc4cccc5c4c3c2[C@H]1C5
InChIKey: HJZYUBCMOFCAGG-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: In vitro binding affinity towards cloned rat 5-hydroxytryptamine 7 receptor using [3H]5-HT as radioligand
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 277.32, ALogP 3.03, HBA 3, HBD 0, PSA 33.45, QED 0.47
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(C)cccc2C(C)C)cc1
InChIKey: FFXSFOBUYYTLRH-MLWJCNIFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 530.62, ALogP 5.34, HBA 6, HBD 2, PSA 97.33, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)cc1
InChIKey: SUEBJDNLBVTIQP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 302.35, ALogP 0.5, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): CC(C)C(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: VSJBIWYXNLUPIE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 362.28, ALogP 1.19, HBA 4, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIKey: RYXJSAHVNPQLMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of radiolabeled [3H]-8-OH-DPAT ligand binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 284.34, ALogP 2.38, HBA 4, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): CN1CCN(c2nc3cccc(F)c3n3cccc23)CC1
InChIKey: RUUCOPFJGNAARF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 284.34, ALogP 2.38, HBA 4, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCNCC1)c1cccn12
InChIKey: YFOGAJAEMHMGIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of radiolabeled [3H]-8-OH-DPAT ligand binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 270.31, ALogP 2.04, HBA 4, HBD 1, PSA 32.57, QED 0.73
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(CC(C)(C)C)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: GENMTAAICSBXBV-WKHAJUNXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 558.68, ALogP 5.56, HBA 6, HBD 2, PSA 97.33, QED 0.35
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: YXDMIGODCMWMTD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 326.79, ALogP 3.66, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN
InChIKey: ZRQMYQZOHYAIDS-YWEYNIOJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 251.29, ALogP -2.48, HBA 7, HBD 2, PSA 133.43, QED 0.6
Compound (SMILES): Oc1cc2c(cc1O)C(Cc1cc(I)c(I)c(I)c1)NCC2
InChIKey: IHJREKICOHCMQX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol (ICYP)
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 633, ALogP 4.34, HBA 3, HBD 3, PSA 52.49, QED 0.26
Compound (SMILES): CCc1cccc(C)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: JPBZOZDHBRRLBM-LFOKJVLGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.59, ALogP 4.77, HBA 6, HBD 2, PSA 97.33, QED 0.44
Compound (SMILES): NCC(=O)NS(=O)(=O)c1ccc(CCO)cc1
InChIKey: SVJQNXLZZCLVHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 258.3, ALogP -1.01, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)O[C@@H]2N3C)cc1
InChIKey: OTFIALPRCHOULO-GMAHTHKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 4.72, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C
InChIKey: UIQTWEXHPAOUGM-FPOVZHCZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 367.45, ALogP 3.91, HBA 5, HBD 1, PSA 54.04, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(C3CCNCC3)[nH]n2)cc1
InChIKey: COIYXFVVNCSMKH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 257.34, ALogP 2.55, HBA 3, HBD 2, PSA 49.94, QED 0.89
Compound (SMILES): CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(=O)C(C)(C)C
InChIKey: SIFVFZXAHKCVPW-NHHRMSGXSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory activity against N-SMase (neutral magnesium- dependent-sphingomyelinase) using rat brain microsomes
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 545.81, ALogP 7.24, HBA 5, HBD 3, PSA 100.55, QED 0.11
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(=O)C(C)(C)C
InChIKey: XZWQPSTVLGAYJW-BJKOFHAPSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory activity against N-SMase (neutral magnesium- dependent-sphingomyelinase) using rat brain microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.69, ALogP 5.51, HBA 5, HBD 3, PSA 100.55, QED 0.26
Compound (SMILES): CNCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: FYYOGLGDZCDBDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.47, ALogP -0.86, HBA 9, HBD 4, PSA 173.24, QED 0.46
Compound (SMILES): CNCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: XHJBAXBHNNDAEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.37, ALogP -2.15, HBA 8, HBD 4, PSA 156.17, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1I
InChIKey: RYXNEHUZFJQFDO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol (ICYP)
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 438.27, ALogP 3.09, HBA 4, HBD 4, PSA 81.59, QED 0.44
Compound (SMILES): Nc1c(I)cc(CC2NCCc3cc(O)c(O)cc32)cc1I
InChIKey: PGFBITCPVMBIBU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol (ICYP)
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 522.12, ALogP 3.32, HBA 4, HBD 4, PSA 78.51, QED 0.28
Compound (SMILES): Oc1c(Cc2ccc(F)cc2)ccc2ccccc12
InChIKey: UVWRHOWVMAIQKS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 252.29, ALogP 4.28, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): NC(=O)CN1CC[C@@H](N2CC(=O)N3CCC[C@H]3C2=O)C1=O
InChIKey: NLFAWSYFHOAMBH-DTWKUNHWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory constant of compound in absence of Gpp(NH)p calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 294.31, ALogP -2.09, HBA 4, HBD 1, PSA 104.02, QED 0.64