lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ORMFBQJKAWHTKC-TUAVJWHBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 677.51, ALogP 8.71, HBA 5, HBD 1, PSA 54.29, QED 0.13
Compound (SMILES): NC(=O)CN[C@@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OXQZXDGLSIMETJ-WNJJXGMVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 706.56, ALogP 7.15, HBA 5, HBD 3, PSA 87.82, QED 0.16
Compound (SMILES): O/N=C(/COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JRQLUGQQZPCLHN-VDMDNSBISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 663.49, ALogP 8.54, HBA 5, HBD 2, PSA 65.29, QED 0.1
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ORMFBQJKAWHTKC-MLYMZAKTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 677.51, ALogP 8.71, HBA 5, HBD 1, PSA 54.29, QED 0.13
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3c[nH]cn3)C(=O)N[C@@H](CC3CCCCC3)C(O)C3CCCCC3)nnc12
InChIKey: NNBHDRJEVSYTPI-PDVTVRNYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 611.84, ALogP 6.44, HBA 7, HBD 3, PSA 121.09, QED 0.17
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(=O)C[C@H](O)[C@H](CC3CCCCC3)NC(=O)C(CC(C)C)NCc3cccc(CN)c3)nnc12
InChIKey: XSXGHGGDCVJQTH-KRMJQCEZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 817.05, ALogP 5.37, HBA 12, HBD 5, PSA 202.41, QED 0.07
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(=O)C[C@H](O)[C@H](CC3CCCCC3)NC(=O)C(CC(C)C)NCCCC[C@H](N)C(=O)O)nnc12
InChIKey: ZCEZSSVRVOFGQC-DXKTUJFCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 840.08, ALogP 5.15, HBA 12, HBD 6, PSA 226.82, QED 0.05
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CC[C@@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AIAQAZVHKNKTDU-MRNBDVKYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 727.57, ALogP 6.18, HBA 7, HBD 1, PSA 77.84, QED 0.15
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CC[C@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AIAQAZVHKNKTDU-PDQPOBEUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 727.57, ALogP 6.18, HBA 7, HBD 1, PSA 77.84, QED 0.15
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCC(N(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZCXLYGVZLHNYBD-OJZPPULMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 740.62, ALogP 6.5, HBA 7, HBD 0, PSA 60.85, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCC(NC(C)=O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SQNPCQVHVHOWEK-BJSJXSMNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 754.6, ALogP 6.08, HBA 7, HBD 1, PSA 86.71, QED 0.15
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(=O)C[C@H](O)[C@H](CC3CCCCC3)NC(=O)C(CC(C)C)NCCCC(=O)O)nnc12
InChIKey: TWQGTFGLTMPWOW-XSYXHTQASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 797.01, ALogP 5.43, HBA 11, HBD 5, PSA 200.8, QED 0.07
Compound (SMILES): C=CCn1c(=O)c2nc(/C=C/c3cc(OC)c(OC)c(OC)c3)[nH]c2n(CC=C)c1=O
InChIKey: LNFUGNKOYHGRML-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 424.46, ALogP 2.45, HBA 8, HBD 1, PSA 100.37, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(C(O)C2CCN(CCc3ccccc3)CC2)cc1
InChIKey: PTYROASSCYFYKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 340.42, ALogP 3.58, HBA 4, HBD 1, PSA 66.61, QED 0.64
Compound (SMILES): CCCCn1c(=O)c2nc(/C=C/c3cc(OC)c(OC)c(OC)c3)[nH]c2n(CCCC)c1=O
InChIKey: CEEBLJIHWMIBSN-ZHACJKMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.54, ALogP 3.68, HBA 8, HBD 1, PSA 100.37, QED 0.47
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(CCc2cccc(I)c2)CC1
InChIKey: ABHOAXOMMBWABW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 439.31, ALogP 4.42, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC
InChIKey: BXLAVJWSFYZDPF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)COCCCc1ccccc1
InChIKey: XCNLHYDEJHTWRT-GCJKJVERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding ability towards opioid receptor mu expressed in homogenates of rat brain.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 384.52, ALogP 3.03, HBA 4, HBD 3, PSA 84.58, QED 0.55
Compound (SMILES): CC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(C)C)C(F)(F)F
InChIKey: IRHCVAKIIIJENN-ASLOAULGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for purified Human neutrophil elastase was determined in vitro.
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 520.55, ALogP 2.15, HBA 6, HBD 2, PSA 117.28, QED 0.39
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)Cc1c(Cl)cccc1Cl)C(C)C
InChIKey: PQNJYNTYQQZVFE-FUKCDUGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (combinatorially prepared compound)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.33, ALogP 1.77, HBA 6, HBD 3, PSA 138.87, QED 0.41
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)N(CCCc3ccccc3)Cc3ccccc3)CC2)cc1
InChIKey: JWHHJRZCMGHCBT-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 527.67, ALogP 4.07, HBA 3, HBD 4, PSA 117.79, QED 0.25
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)NCCCCc3ccccc3)CC2)cc1
InChIKey: DWHAWWHOBXRQTJ-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 451.58, ALogP 2.55, HBA 3, HBD 5, PSA 126.58, QED 0.24
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1
InChIKey: DWDIHSGNDZCADH-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 499.62, ALogP 3.64, HBA 3, HBD 4, PSA 117.79, QED 0.29
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3cccnc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: YVMQIMWTRLNFPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 469.65, ALogP 6.02, HBA 6, HBD 2, PSA 79.65, QED 0.52
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccncc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: ROXCBTZDQCFRLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 469.65, ALogP 6.02, HBA 6, HBD 2, PSA 79.65, QED 0.52
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3cncnc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: RRUQGFXGTISDCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.64, ALogP 5.41, HBA 7, HBD 2, PSA 92.54, QED 0.56
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3cc[nH]n3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: DZOVQKLLHGLION-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 458.62, ALogP 5.34, HBA 6, HBD 3, PSA 95.44, QED 0.52
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(CC(=O)N[C@@H](CC3CCCCC3)C(O)C3CCCCC3)nnc12
InChIKey: MUSPXWAEHIUMGX-GMMLNUAGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 518.71, ALogP 5.08, HBA 7, HBD 2, PSA 105.3, QED 0.39
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(C)C)NCc3cccc(CN)c3)nnc12
InChIKey: XHVWVRVMAWQJBS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 790.03, ALogP 5.3, HBA 11, HBD 5, PSA 189.52, QED 0.07
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(=O)CC(O)C(CC3CCCCC3)NC(=O)C(CC(C)C)NCc3cccc(CN)c3)nnc12
InChIKey: ASLJBJSPXXPPAB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 830.09, ALogP 6.22, HBA 11, HBD 5, PSA 189.52, QED 0.06
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(=O)CC(O)C(CC3CCCCC3)NC(=O)C(CC(C)C)NCc3ccccn3)nnc12
InChIKey: ATVAFUOHBKPGNW-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 802.04, ALogP 6.16, HBA 11, HBD 4, PSA 176.39, QED 0.08
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCC(O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CBVMBZMUENWLBJ-JFXHSDHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 713.55, ALogP 5.93, HBA 7, HBD 1, PSA 77.84, QED 0.17
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CC(O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RJJQCAFISBUDKV-XOKHWMEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 699.52, ALogP 5.54, HBA 7, HBD 1, PSA 77.84, QED 0.18
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: UVOAJCZYUXEUOW-XOKHWMEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 683.52, ALogP 6.57, HBA 6, HBD 0, PSA 57.61, QED 0.14
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(CCc2ccc(I)cc2)CC1
InChIKey: YORZCXHZMVRQBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 439.31, ALogP 4.42, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: IHYHXNKLWLTICM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 329.39, ALogP 4.1, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COc1c(C(=O)/C=C/c2cccs2)c(O)c(OC)c2occc12
InChIKey: RAZSHACBCXIZDA-AATRIKPKSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 330.36, ALogP 4.11, HBA 6, HBD 1, PSA 68.9, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](COCCCc1ccccc1)COC(C)(C)C
InChIKey: VPGFGOKAQKDDNQ-DHLKQENFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding ability towards opioid receptor mu expressed in homogenates of rat brain.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 456.63, ALogP 3.83, HBA 5, HBD 3, PSA 93.81, QED 0.42
Compound (SMILES): CC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(C)C)C(F)(F)F
InChIKey: FFHSLXIZSIANGX-PADBXJOESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for purified Human neutrophil elastase was determined in vitro.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 729.17, ALogP 4.31, HBA 8, HBD 3, PSA 168.05, QED 0.23
Compound (SMILES): CC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(C)C)C(F)(F)F
InChIKey: JLERPDMTDCLJGL-FREDPBAWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for purified Human neutrophil elastase was determined in the presence of pig liver esterase, in vitro.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 624.66, ALogP 3.01, HBA 7, HBD 2, PSA 134.35, QED 0.32
Compound (SMILES): C[C@@]1(C(O)C#CC(F)(F)F)CCC2c3ccc(O)cc3CCC2C1
InChIKey: GCEHLIQGBSTENM-ZUGGEZKJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Tested for time-dependent inactivation of the enzyme that followed pseudo- first- order kinetics in the absence of NAD+ and the Ki values were reported
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 338.37, ALogP 4.16, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C#CC(=O)[C@@]1(C)CCC2c3ccc(O)cc3CCC2C1
InChIKey: HYTVYLVVJDEURY-AUCFXJAVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Tested by protection experiments to demonstrate the inactivation of estradiol dehydrogenase and the kinetic parameter Ki app was reported at a concentration of 20 uM
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.36, ALogP 3.43, HBA 2, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1c(Cl)ccc(Cl)c1Cl
InChIKey: GJAJEQFOLCMRCS-INIZCTEOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (combinatorially prepared compound)
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 502.73, ALogP 4.07, HBA 6, HBD 2, PSA 119, QED 0.37
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)Cc1c(Cl)ccc(Cl)c1Cl)C(C)C
InChIKey: YGBPNTMPNPGUMG-KTQQKIMGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (combinatorially prepared compound)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 509.77, ALogP 2.42, HBA 6, HBD 3, PSA 138.87, QED 0.31
Compound (SMILES): Oc1cccc(O)c1O
InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 126.11, ALogP 0.8, HBA 3, HBD 3, PSA 60.69, QED 0.45
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: KLCDGLISRKLICJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 331.41, ALogP 3.95, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2ccccc2I)CC1
InChIKey: JREBTSVEMYTHEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 437.3, ALogP 4.57, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: HXTGXYRHXAGCFP-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 373.47, ALogP 3.83, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2ccc(I)cc2)CC1
InChIKey: CHWGPAKCKQJKJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 437.3, ALogP 4.57, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.O=C(O)CCC(=O)O
InChIKey: LLDWLPRYLVPDTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(NO)c1ccccc1O
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 153.14, ALogP 0.51, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
InChIKey: PCIWCYUKRZFCMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The affinity for the Dopamine receptor D2 was assessed by the inhibition of [3H]-spiperone binding in rat striatal membranes in vitro.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 380.49, ALogP 3.63, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): COc1cc(Br)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1OC
InChIKey: SZYKUFQJFLQMPU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 433.35, ALogP 3.86, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1cccc(OC)c1
InChIKey: VILZNQFXMUPGFD-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 315.39, ALogP 1.92, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): CCCCC(CC(=O)NO)[S+]([O-])c1ccc(Br)cc1
InChIKey: SPLASNJPKRQCNT-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 348.26, ALogP 3.01, HBA 3, HBD 2, PSA 72.39, QED 0.45
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RLOWWIPAZLWNRL-MLYMZAKTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 711.57, ALogP 7.35, HBA 6, HBD 0, PSA 57.61, QED 0.13
Compound (SMILES): COC(=O)c1ccc(CCC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)cc1
InChIKey: CATBJIHGLQLCIT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 567.54, ALogP 4.79, HBA 8, HBD 1, PSA 119.44, QED 0.14
Compound (SMILES): Cc1occc1C(=O)Nc1ccc(C(=O)N(C)c2ccccc2Oc2ccccc2C(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIKey: BLVDTYXRFJFTEH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Evaluated for the binding affinity towards vasopressin (V1A) receptor in rat liver membrane using [3H]AVP as radioligand
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 620.75, ALogP 7, HBA 6, HBD 1, PSA 95.33, QED 0.23
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
InChIKey: XJLATMLVMSFZBN-VYDXJSESSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus peptide deformylase using N-formylmethionine-alanine-serine as substrate by spectrophotometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.51, ALogP 1.2, HBA 5, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): CCCC[C@H](C(O)C(=O)NO)[S+]([O-])c1ccccc1
InChIKey: AEGBDHPHKYWPSA-KMXRQWDNSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 285.37, ALogP 1.22, HBA 4, HBD 3, PSA 92.62, QED 0.4
Compound (SMILES): Cc1csc(CCC2(C(C)C)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C(O)O2)n1
InChIKey: BZMYMGFCPFNLMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 489.7, ALogP 6.39, HBA 7, HBD 2, PSA 79.65, QED 0.47
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3csc(CO)c3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: AJZZKLTWLUIAQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 504.71, ALogP 6.17, HBA 7, HBD 3, PSA 86.99, QED 0.4
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BZWOCMMJHXYQGW-JVFAEYSFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 662.5, ALogP 8.55, HBA 5, HBD 0, PSA 37.3, QED 0.12
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(c2ncccn2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: VCWSHBPPIYZVOZ-IHELAITMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 664.48, ALogP 7.34, HBA 7, HBD 0, PSA 63.08, QED 0.12
Compound (SMILES): Cn1ccc(=O)n(CC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)c1=O
InChIKey: IBBWGNRWVQJYIM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 543.48, ALogP 1.93, HBA 10, HBD 1, PSA 137.14, QED 0.23
Compound (SMILES): O=CN(O)C(CCc1ccc(C(=O)O)cc1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: MJYMJQBCXIIWTG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 553.51, ALogP 4.7, HBA 7, HBD 2, PSA 130.44, QED 0.19
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccoc3C)cc2)c(OCCCCCC(=O)N2CCC(N3CCCCC3)CC2)c1
InChIKey: FWAIISKMGSSFIF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Evaluated for the binding affinity towards vasopressin (V1A) receptor in rat liver membrane using [3H]AVP as radioligand
Measurement: Ki = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 628.81, ALogP 6.84, HBA 6, HBD 1, PSA 95.33, QED 0.22
Compound (SMILES): CCCS(=O)(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc(OC)cc5)cc4)OCCO3)CC2)CC1
InChIKey: DPNMTXVKNLQAMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 592.78, ALogP 3.64, HBA 8, HBD 0, PSA 102.45, QED 0.44
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccsc3CO)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: VVUWWHYZOLVVAJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.71, ALogP 6.17, HBA 7, HBD 3, PSA 86.99, QED 0.4
Compound (SMILES): CCCCCCc1ccc(OCc2cccc(NC(=O)CCC(=O)OC)c2)cc1OC
InChIKey: ILQSOXRPDMURNM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 427.54, ALogP 5.29, HBA 5, HBD 1, PSA 73.86, QED 0.35
Compound (SMILES): CCCS(=O)(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc6c(c5)OCO6)cc4)OCCO3)CC2)CC1
InChIKey: RZONVHYKSUHFCL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 606.76, ALogP 3.36, HBA 9, HBD 0, PSA 111.68, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc7c(F)cc(F)cc67)CC5)CC4)OCCO3)cc2)cc1
InChIKey: AQTWXHKJEFVDRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 676.78, ALogP 6.18, HBA 7, HBD 0, PSA 85.38, QED 0.23
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(Br)cc(OC)c1O
InChIKey: UDVCHWOEHQSXMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The affinity for the Dopamine receptor D2 was assessed by the inhibition of [3H]-spiperone binding in rat striatal membranes in vitro.
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 357.25, ALogP 2.38, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(Br)ccc1OC
InChIKey: QQORREJGDAZEMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The affinity for the Dopamine receptor D2 was assessed by the inhibition of [3H]-spiperone binding in rat striatal membranes in vitro.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 341.25, ALogP 2.67, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(Br)cc(O)c1OC
InChIKey: UVEHPRQRFSJENI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The affinity for the Dopamine receptor D2 was assessed by the inhibition of [3H]-spiperone binding in rat striatal membranes in vitro.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 357.25, ALogP 2.38, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CC1(C)C(=O)NC(=O)N1CC(CS(=O)(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: JGARQZXVQXLEJV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 529.49, ALogP 2.57, HBA 7, HBD 2, PSA 133.32, QED 0.22
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NO)C2)cc1OC1CCCC1
InChIKey: OBZABHIWBRSMRC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated in vitro for its inhibitory activity on unpurified recombinant Phosphodiesterase type 4A (PDE4A).
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 320.35, ALogP 2.02, HBA 6, HBD 2, PSA 89.38, QED 0.64
Compound (SMILES): CCCCOc1ccc(-c2ccc(S(=O)(=O)CC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: NATAXQWJZDVABL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 517.6, ALogP 2.85, HBA 7, HBD 2, PSA 133.32, QED 0.15
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: BYBOLCACCXBYNF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 513.49, ALogP 2.69, HBA 6, HBD 2, PSA 124.09, QED 0.24
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3nccs3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: BAFUFVWPKWEQNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 475.68, ALogP 6.08, HBA 7, HBD 2, PSA 79.65, QED 0.51
Compound (SMILES): CC(c1c[nH]cn1)c1cccc2ccccc12
InChIKey: DZSQSLQSMKNVBV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Tested for its ability to antagonize epinephrine induced primary wave aggregation in human platelets at alpha-2A-adrenergic receptor sites.
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 222.29, ALogP 3.71, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): FC(F)(F)c1cccc(-c2c[nH]c(-c3ccccc3)n2)c1
InChIKey: FFLKPRMUNQCFGJ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 channel expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 288.27, ALogP 4.76, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CSCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: GRBBTKDQISANRY-PTXMJFOZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 601.81, ALogP 4.21, HBA 5, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): CCCc1nc(C)cn2c(CC(=O)N[C@@H](CC3CCCCC3)C(O)C3CCCCC3)nnc12
InChIKey: HZIZOKBELBKGTB-XADRRFQNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 455.65, ALogP 4.32, HBA 6, HBD 2, PSA 92.41, QED 0.59
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN2CCN(CCC(/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: ARGUIKFIPCGABR-HOGWAELTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 783.64, ALogP 7.14, HBA 8, HBD 0, PSA 83.91, QED 0.09
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)NCC2CCCO2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FXBKCVLPAPTQEU-JSKGAOECSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 727.57, ALogP 6.64, HBA 7, HBD 1, PSA 75.63, QED 0.13
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)O
InChIKey: WTIMYTIFDDIBIP-PTKGVPPSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 580.73, ALogP 3.82, HBA 5, HBD 5, PSA 167.42, QED 0.26
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C(C)C)C(=O)O
InChIKey: IRJZUHPYCQITSB-GSNVSENNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 608.78, ALogP 4.46, HBA 5, HBD 5, PSA 167.42, QED 0.23
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)NC(Cc1c[nH]cn1)C(=O)O
InChIKey: DMUAWZXRYTUAPH-AOQHXWKCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 591.71, ALogP 2.79, HBA 5, HBD 6, PSA 172.31, QED 0.2
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc2c1OCCO2
InChIKey: HLCGFTMEOUITRD-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The affinity for the Dopamine receptor D2 was assessed by the inhibition of [3H]-spiperone binding in rat striatal membranes in vitro.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 369.26, ALogP 2.43, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCCO)cc1
InChIKey: PNTLMFABGCHLMN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.27, ALogP 2.29, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): COC(=O)C1CC(=O)N(c2cccc(COc3ccc(C(C)=O)c(F)c3)c2)C1
InChIKey: ILRORFXHZRZTBP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 385.39, ALogP 3.13, HBA 5, HBD 0, PSA 72.91, QED 0.56
Compound (SMILES): COC(=O)C1CC(=O)N(c2cccc(COc3ccc(C(C)=O)c(O)c3)c2)C1
InChIKey: WYBJHNRXPYLUTQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 383.4, ALogP 2.7, HBA 6, HBD 1, PSA 93.14, QED 0.61
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(C)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BGMAFASBOCNMKL-JWHWKPFMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 600.43, ALogP 6.97, HBA 5, HBD 0, PSA 37.3, QED 0.17
Compound (SMILES): CCCCCCS(=O)(=O)C(CCCC)CC(=O)NO
InChIKey: XAYUUSHBNSHYDL-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 293.43, ALogP 2.44, HBA 4, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): O=C(CC(c1ccco1)S(=O)(=O)c1ccccc1)NO
InChIKey: DMWCYVXMKJIAHW-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 295.32, ALogP 1.69, HBA 5, HBD 2, PSA 96.61, QED 0.65
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(O)c1OC
InChIKey: MRDDDUTZQYNACV-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The affinity for the Dopamine receptor D2 was assessed by the inhibition of [3H]-spiperone binding in rat striatal membranes in vitro.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 373.25, ALogP 2.08, HBA 5, HBD 3, PSA 82.03, QED 0.69
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)CC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: MMRISAVXAFHOJP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 491.59, ALogP 2.4, HBA 7, HBD 2, PSA 124.09, QED 0.18
Compound (SMILES): Clc1ccc(CCN2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)cc1Cl
InChIKey: HGYMXYJBQMFVBQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 432.22, ALogP 5.7, HBA 2, HBD 0, PSA 6.48, QED 0.58
Compound (SMILES): c1ccc(-c2ccc(Nc3nnc(Cc4ccncc4)c4ccccc34)cc2)cc1
InChIKey: FWAKGUVZUVZGNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 388.47, ALogP 6.03, HBA 4, HBD 1, PSA 50.7, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: LKQQSXVZKCVUJP-LOQQYVSOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1534.69
Compound (SMILES): CC(C)CC(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CLFPRXYAWSKZIE-UBLKFLPKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 721.7, ALogP 5.64, HBA 4, HBD 6, PSA 159.42, QED 0.11
Compound (SMILES): CC(C)CC(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)C(=O)O
InChIKey: OTCGCTBMZPFCLT-UJEUTZKLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 672.62, ALogP 3.88, HBA 5, HBD 6, PSA 172.31, QED 0.17
Compound (SMILES): CCC1Oc2cc(O)cc(C)c2N=C1c1ccc(O)c(Br)c1
InChIKey: JISYSMSPJFEHHM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.22, ALogP 4.46, HBA 4, HBD 2, PSA 62.05, QED 0.83
Compound (SMILES): Cc1cc(O)cc2c1N=C(c1ccc(O)c(Br)c1)C(C)O2
InChIKey: WWJZJWIIIZNMSR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 348.2, ALogP 4.07, HBA 4, HBD 2, PSA 62.05, QED 0.82
Compound (SMILES): CC1(C)Oc2cc(O)cc(O)c2N=C1c1ccc(O)c(Br)c1
InChIKey: OGSCAUAIMGNCAJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.19, ALogP 3.86, HBA 5, HBD 3, PSA 82.28, QED 0.72
Compound (SMILES): CCCCCCc1ccc(OCc2cccc(NC(=O)CC(=O)OC)c2)cc1OC
InChIKey: KCPILQQRESVBSN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.51, ALogP 4.9, HBA 5, HBD 1, PSA 73.86, QED 0.3
Compound (SMILES): Oc1ccc2c(c1)CC1Oc3cc(O)ccc3N=C21
InChIKey: BBAHLFZPNXNEGK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 253.26, ALogP 2.54, HBA 4, HBD 2, PSA 62.05, QED 0.76
Compound (SMILES): CC1(C)C(=O)NC(=O)N1CC(COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: ZIOWEXJTMJYIOK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
InChIKey: XDNAXXIOBHFZDQ-OOTXOBGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 632.6, ALogP 4.47, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
InChIKey: KGSLLTOGYJXLSK-OOTXOBGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 588.15, ALogP 4.36, HBA 4, HBD 5, PSA 143.63, QED 0.25
Compound (SMILES): COc1c(C(C)=O)c(OCCOCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12
InChIKey: LPDFDEZKMKUUKC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 542.54, ALogP 5.09, HBA 11, HBD 0, PSA 125.03, QED 0.16
Compound (SMILES): COc1c(C(C)=O)c(OCCCCCCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12
InChIKey: SDKFIFUZMSHPAO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 568.62, ALogP 7.03, HBA 10, HBD 0, PSA 115.8, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cn1c(-c2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)C(=O)c1nccs1
InChIKey: SDJCPIWSKUPZHH-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 607.14, ALogP 3.31, HBA 9, HBD 5, PSA 167.88, QED 0.06