lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CCC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: QYULEGDJRZOHHV-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 433.42, ALogP -1.31, HBA 6, HBD 5, PSA 194.19, QED 0.23
Compound (SMILES): Cc1oc(-c2ccc(F)cc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: QTRNCEZOJHHDGS-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 564.61, ALogP 6.75, HBA 6, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2ccccc2)cc1)Nc1ccccc1Cc1ccccc1
InChIKey: RIXBXFGNPMGJKG-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 437.54, ALogP 5.96, HBA 3, HBD 2, PSA 58.56, QED 0.32
Compound (SMILES): CN(CCOc1ccc(CC(Nc2cccc3c2C(=O)c2ccccc2C3=O)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: NGWWWQAVVIAEKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 561.59, ALogP 5.23, HBA 8, HBD 2, PSA 121.97, QED 0.23
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)/N=C(\C)C1=C(O)c2ccccc2CC1
InChIKey: WIUHPUGUXSHIOP-QNBFMKIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 455.55, ALogP 5.73, HBA 5, HBD 1, PSA 68.12, QED 0.35
Compound (SMILES): C#CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: QLVSIRINICYAHG-FPCQFERPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2 nM. 
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 283.42, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): C#CCCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: ZGMIZUFIKMQITG-SYGMWZTRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2 nM. 
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 269.39, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: MHFVXUULOUVJMG-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.41, ALogP 1.53, HBA 7, HBD 3, PSA 158.95, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)cc1
InChIKey: HPGHKJXZFPDDRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 411.41, ALogP 3.01, HBA 5, HBD 2, PSA 98.21, QED 0.69
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)CCCC1
InChIKey: AJKIPGQALXLXDC-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 410.51, ALogP 2.32, HBA 4, HBD 4, PSA 95.5, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CNC(C)=O)c2)cc1
InChIKey: ALZXNELXAYKYOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 468.46, ALogP 2.85, HBA 6, HBD 2, PSA 116.31, QED 0.58
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)Nc1ccccc1C(=O)OCc1ccccc1
InChIKey: JYPMGYWHDQWXJJ-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 495.58, ALogP 5.82, HBA 6, HBD 1, PSA 73.86, QED 0.26
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)Nc1ccccc1C(=O)Nc1ccccc1
InChIKey: KUQRSDIAADGLGK-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 480.56, ALogP 5.71, HBA 5, HBD 2, PSA 76.66, QED 0.28
Compound (SMILES): CC(C)[C@@H](C(=O)O)N1CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: STLFIQDZVTXJSB-ULQDDVLXSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.52, ALogP 2.13, HBA 4, HBD 3, PSA 86.71, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)cc1
InChIKey: RHZYGLNNQRUSHU-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 393.42, ALogP 1.99, HBA 6, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(I)cc1
InChIKey: UBYOTOVAVIQPPX-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 505.29, ALogP 2.28, HBA 6, HBD 2, PSA 129.85, QED 0.26
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIKey: UIJUNOGXHKBBKN-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 494.53, ALogP 3.03, HBA 8, HBD 3, PSA 168.18, QED 0.29
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: GPPNBBJPBBWGSB-SSKFGXFMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 453.54, ALogP 1.51, HBA 6, HBD 3, PSA 121.96, QED 0.57
Compound (SMILES): Nc1nccc2c1ncn2C1C=C[C@@H](O)[C@H]1O
InChIKey: UJJIREDPTVPNLW-VWHDNNRLSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Time course of inactivation of bovine liver S-adenosyl-homocysteine hydrolase
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 232.24, ALogP -0.15, HBA 6, HBD 3, PSA 97.19, QED 0.59
Compound (SMILES): Cc1ccc(-c2cn3c(O)nc4c(c3n2)CN(Cc2ccccc2)CC4)cc1
InChIKey: CFHGKTQPFHVLQX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 370.46, ALogP 3.97, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: WZHZKKIKPVWRTC-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 550.44, ALogP 6.79, HBA 5, HBD 2, PSA 84.86, QED 0.15
Compound (SMILES): NC(=O)N(O)C1CCCc2cc(CCc3ccccc3)ccc21
InChIKey: SXJXYYNOPBADPE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 310.4, ALogP 3.62, HBA 2, HBD 2, PSA 66.56, QED 0.67
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(OCc3ccccc3)c2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: WYMUJTLGYROLMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: The compound was tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor gamma
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 641.72, ALogP 7.26, HBA 8, HBD 2, PSA 114.13, QED 0.11
Compound (SMILES): N#Cc1cccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c1
InChIKey: PYTSGKKGDQNEEA-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 506.56, ALogP 5.35, HBA 6, HBD 2, PSA 108.65, QED 0.2
Compound (SMILES): N=C(N)NCc1ccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)cc1.O=C(O)C(F)(F)F
InChIKey: WNYUVIAMCZBTRV-LMOVPXPDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 501.59, ALogP 1.56, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): COc1ccc(-c2cn3c(O)nc4c(c3n2)CN(Cc2ccccc2)CC4)cc1
InChIKey: BSEOVPIAKAXQST-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.45, ALogP 3.67, HBA 6, HBD 1, PSA 62.89, QED 0.58
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCOCC1
InChIKey: ROZJFWBHYHIGMW-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.52, ALogP 1.12, HBA 6, HBD 5, PSA 124.96, QED 0.4
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: KZKXFKBXZRTLQQ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 443.27, ALogP 3.02, HBA 5, HBD 1, PSA 117.82, QED 0.52
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1
InChIKey: USLNDGYXFRVAEJ-JTQLQIEISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.4, ALogP -0.87, HBA 9, HBD 5, PSA 212.95, QED 0.28
Compound (SMILES): O=P(O)(O)CNC(Cc1ccc2c(c1)oc1ccccc12)c1nnn[nH]1
InChIKey: HYXPDXHZGJELSV-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 373.31, ALogP 2.11, HBA 6, HBD 4, PSA 137.16, QED 0.38
Compound (SMILES): CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PPRRVNBFLHYEOF-GSDHBNRESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 520.65, ALogP 3.85, HBA 5, HBD 5, PSA 115.73, QED 0.25
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)C2(S)CCCC2)CCCC1
InChIKey: GFJNZHJXBMHSFR-INIZCTEOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.53, ALogP 2.18, HBA 5, HBD 5, PSA 115.73, QED 0.43
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CCCC1
InChIKey: PCDCZPAQESZGLI-IRXDYDNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.55, ALogP 2.57, HBA 4, HBD 4, PSA 95.5, QED 0.47
Compound (SMILES): Oc1nc2c(c3nc(-c4cc(F)ccc4F)cn13)CN(Cc1ccccc1)CC2
InChIKey: IJEIUAOJSNXXSC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 392.41, ALogP 3.94, HBA 5, HBD 1, PSA 53.66, QED 0.57
Compound (SMILES): Oc1nc2c(c3nc(-c4ccc(F)cc4F)cn13)CN(Cc1ccccc1)CC2
InChIKey: GDDQCBXGUOULOB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 392.41, ALogP 3.94, HBA 5, HBD 1, PSA 53.66, QED 0.57
Compound (SMILES): COc1cccc(SCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: SIZIHIQGQOCHRG-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 528.63, ALogP 5.6, HBA 7, HBD 2, PSA 97.75, QED 0.13
Compound (SMILES): NC(=O)N(O)C1CCCc2cc(OCc3ccc(Cl)cc3)ccc21
InChIKey: GMJYCQSOQPTBAY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.81, ALogP 4.07, HBA 3, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)cc1
InChIKey: DOQLVUGDHRFJIU-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 576.65, ALogP 6.62, HBA 7, HBD 2, PSA 110.89, QED 0.15
Compound (SMILES): Cc1oc(N2CCCCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: DERIKKLVDUCMKL-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 553.66, ALogP 5.93, HBA 7, HBD 2, PSA 104.9, QED 0.21
Compound (SMILES): COCCNc1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)s1
InChIKey: SYDFMPOVAVBYLE-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 559.69, ALogP 5.47, HBA 8, HBD 3, PSA 109.78, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)cc1/C=C/Br
InChIKey: DNFFZQMJVSAHIL-HQVZTPEFSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Binding affinity constant against HSV-1 thymidine kinase
Measurement: Ki = 62900 nM (pChEMBL 4.199999809265137)
Descriptors: MW 343.18, ALogP 0.21, HBA 5, HBD 3, PSA 95.32, QED 0.73
Compound (SMILES): COc1cccc(-c2cn3c(O)nc4c(c3n2)CN(Cc2ccccc2)CC4)c1
InChIKey: SFMBSTDZGRMBDU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 386.45, ALogP 3.67, HBA 6, HBD 1, PSA 62.89, QED 0.58
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GWDMVQZGPZYQCQ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.82, ALogP 2.91, HBA 5, HBD 1, PSA 117.82, QED 0.57
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cn1
InChIKey: WZOPGEGZMUAACK-VIFPVBQESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 452.4, ALogP -0.87, HBA 9, HBD 5, PSA 212.95, QED 0.28
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N1CCCCC1
InChIKey: QMMIRGCJXAXRAM-ZEQRLZLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 436.55, ALogP 3.44, HBA 4, HBD 2, PSA 81.08, QED 0.75
Compound (SMILES): N=C(N)N1CCC(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)CC1
InChIKey: MMLPHUBIBFWKDA-NSHDSACASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.43, ALogP -2.69, HBA 6, HBD 5, PSA 197.43, QED 0.21
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCC[C@@H]1C1CCCC1
InChIKey: HRDDJICDQHWWMF-OTWHNJEPSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 1653 nM (pChEMBL 5.78000020980835)
Descriptors: MW 418.56, ALogP 2.67, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
InChIKey: CRUVAUSVWLATAE-ZDUSSCGKSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 349.28, ALogP 2.31, HBA 4, HBD 4, PSA 120, QED 0.5
Compound (SMILES): Cc1cc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)cs1
InChIKey: HEPQZYCRJHNVCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 412.6, ALogP 4.22, HBA 4, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1
InChIKey: HRBJAGYSTCJZLI-NLFFAJNJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.54, ALogP 3.79, HBA 4, HBD 2, PSA 65.46, QED 0.71
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: SBGJIFXSCSYFSC-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 458.29, ALogP 2.44, HBA 6, HBD 2, PSA 129.85, QED 0.37
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LAFBRSFGQCZIPT-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 413.84, ALogP 2.33, HBA 6, HBD 2, PSA 129.85, QED 0.41
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: BIVLEDRCQVFALV-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 443.82, ALogP 2.82, HBA 7, HBD 1, PSA 160.96, QED 0.48
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: GMEHDIMSGTYDEE-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 409.38, ALogP 2.17, HBA 7, HBD 1, PSA 160.96, QED 0.51
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: YAXHREPIKUCWQP-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 409.38, ALogP 2.17, HBA 7, HBD 1, PSA 160.96, QED 0.51
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HZOAMIFJTALGAB-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 409.38, ALogP 2.17, HBA 7, HBD 1, PSA 160.96, QED 0.51
Compound (SMILES): Oc1cccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: TUOKYEFCFKERJK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 430.59, ALogP 4.75, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): Oc1ccccc1CCCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GGOYWROJGGULMW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 466.57, ALogP 5.03, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): Oc1ccccc1CCCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: PAAMYZUEZPKVNY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 430.59, ALogP 4.75, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): NC(=O)N(O)C1CCCc2cc(OCc3ccc4ccccc4c3)ccc21
InChIKey: ZKPWRXSLOLJZQP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.43, ALogP 4.57, HBA 3, HBD 2, PSA 75.79, QED 0.53
Compound (SMILES): C[N+](C)(C)CCCBr.[Br-]
InChIKey: NNZGNZHUGJAKKT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 87900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 181.1, ALogP 1.48, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)CCCC1
InChIKey: HBEAZNZXLOCVEL-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.56, ALogP 2.37, HBA 5, HBD 6, PSA 131.52, QED 0.35
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)N1CCN(CC(=O)O)C(=O)[C@@H]1CC(=O)O
InChIKey: ULYCDWSKBGWSID-JTQLQIEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 414.42, ALogP -2.65, HBA 6, HBD 6, PSA 206.22, QED 0.12
Compound (SMILES): C[C@@H](C(=O)O)N1CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: JJPMZCAQULXUTE-QEJZJMRPSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 364.47, ALogP 1.5, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccoc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: ZGVVXALTCVXMNS-XXBNENTESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.48, ALogP 3.68, HBA 4, HBD 2, PSA 65.71, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)O)cc1NC(=O)OC(C)(C)C
InChIKey: BDUICVRJXIHRFA-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 509.54, ALogP 3.61, HBA 8, HBD 2, PSA 165.38, QED 0.38
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YHTDQSAANUQNNC-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 382.37, ALogP 2.4, HBA 5, HBD 1, PSA 117.82, QED 0.58
Compound (SMILES): CC(=O)NCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)ccc1S(N)(=O)=O
InChIKey: DYOGJSCHXUCRIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.46, ALogP 3.15, HBA 5, HBD 2, PSA 107.08, QED 0.62
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCC2CCc3ccccc3C2)cc1)C(=O)O
InChIKey: RQJKEXFQOGHGHU-KEASEGHRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 505.61, ALogP 6.21, HBA 4, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)cc1I
InChIKey: OFIPOVIYCXFAGB-PUZBXXCTSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Binding affinity constant against HSV-1 thymidine kinase
Measurement: Ki = 85800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 364.14, ALogP -0.55, HBA 5, HBD 3, PSA 95.32, QED 0.61
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]c1=O
InChIKey: NOWRLNPOENZFHP-ARHDFHRDSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Binding affinity constant against HSV-1 thymidine kinase
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 252.27, ALogP -0.85, HBA 5, HBD 3, PSA 95.32, QED 0.64
Compound (SMILES): COc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KUUFDDVDVNEHHS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 444.62, ALogP 5.05, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): NC(=O)N(O)C1CCc2cc(OCc3ccccc3)ccc21
InChIKey: IBMSXHGYLKLCAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 298.34, ALogP 3.02, HBA 3, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN([C@@H](Cc3ccccc3)C(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: KDXGTKAQPXSESN-OALUTQOASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 509.52, ALogP -0.09, HBA 6, HBD 5, PSA 194.19, QED 0.22
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2cccc(-c3nn[nH]n3)c2)nc1
InChIKey: DWMVUTWXNPMAGJ-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 459.44, ALogP -0.49, HBA 9, HBD 4, PSA 196.99, QED 0.29
Compound (SMILES): CC(=O)NS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C=O)CC(=O)O)cn2)c1
InChIKey: WJYVXARRCUTRBW-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 512.52, ALogP -0.84, HBA 9, HBD 4, PSA 205.77, QED 0.27
Compound (SMILES): O=C(NC1CCN(Cc2cccc(F)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: HYOWZAANPMTHNJ-NLFFAJNJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 446.51, ALogP 4.23, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(Cl)(Cl)Cl
InChIKey: IBQOWEOSMQAKNM-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 420.66, ALogP 1.95, HBA 6, HBD 2, PSA 129.85, QED 0.31
Compound (SMILES): CC(C)CCCC(N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O
InChIKey: YKDCMMCHDYEGSQ-YMXDCFFPSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 433.44, ALogP 4.5, HBA 4, HBD 4, PSA 120, QED 0.35
Compound (SMILES): Cc1n(C)cc[n+]1COC(C)C(C)(C)C.[Cl-]
InChIKey: FXECPKSAYXVAER-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 211.33, ALogP 2.03, HBA 2, HBD 0, PSA 18.04, QED 0.7
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIKey: VANHQTOUHVZHHF-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 663.45, ALogP 3.38, HBA 10, HBD 5, PSA 226.09, QED 0.14
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)CSc1ccccc1Cl
InChIKey: URMGPEOQLIISAB-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against of Caspase-1
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 608.05, ALogP 2.55, HBA 9, HBD 5, PSA 200.06, QED 0.18
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1cc(Br)cc2nc[nH]c12
InChIKey: QPXFEYWQPIKKED-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.23, ALogP 2.15, HBA 3, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): C=CCN1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: BQMRSJAKTBDNHB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 324.36, ALogP 2.79, HBA 5, HBD 1, PSA 53.66, QED 0.75
Compound (SMILES): CCN1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: JJWQVKYEWNXSIB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 312.35, ALogP 2.62, HBA 5, HBD 1, PSA 53.66, QED 0.79
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc([N+](=O)[O-])cn2)cc1)C(=O)O
InChIKey: JMDKQXZISRXZRU-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 527.53, ALogP 4.79, HBA 8, HBD 2, PSA 140.89, QED 0.11
Compound (SMILES): CCCOC(=O)c1ccccc1NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: XIWMIXZBGBMMEE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 528.61, ALogP 5.95, HBA 7, HBD 2, PSA 110.89, QED 0.21
Compound (SMILES): COc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: LQDLOQGQCCVLQR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 480.6, ALogP 5.33, HBA 4, HBD 0, PSA 24.94, QED 0.37
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccncc2)C(=O)O)cc1
InChIKey: PDJBKTJBLWHPMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 547.61, ALogP 6.01, HBA 7, HBD 2, PSA 114.55, QED 0.18
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccnc2)C(=O)O)cc1
InChIKey: GJDHFKPKXFOMGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 547.61, ALogP 6.01, HBA 7, HBD 2, PSA 114.55, QED 0.18
Compound (SMILES): NC(=O)N(O)C1COc2cc(OCc3ccccc3)ccc21
InChIKey: FYAQEFBDKOWIIL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 300.31, ALogP 2.47, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)cc1
InChIKey: MVZNVBXATDCMMJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 427.4, ALogP 2.71, HBA 6, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): CCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)cc1
InChIKey: GKRZUGLCWFVBRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 441.43, ALogP 3.1, HBA 6, HBD 2, PSA 107.44, QED 0.61
Compound (SMILES): CCC1CCN(C)C[C@H]1NC(=O)c1cccc2[nH]cnc12
InChIKey: NTBPQBWGMLLHGI-SBXXRYSUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 286.38, ALogP 2.02, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): N=C(N)NCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: MVSMMWWPHRKZSJ-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 448.44, ALogP -2, HBA 6, HBD 6, PSA 206.22, QED 0.18
Compound (SMILES): O=C(NC1CCN(Cc2cccc(CO)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: DOPPWUHKJURUAH-GJZUVCINSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.55, ALogP 3.58, HBA 4, HBD 3, PSA 72.8, QED 0.59
Compound (SMILES): O=C(NC1CCN(CC2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: OBBYKKSLZDOMNB-BWKNWUBXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.57, ALogP 4.47, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): c1ccc2c(c1)CCCC2C1=NCCN1
InChIKey: BYJAVTDNIXVSPW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.28, ALogP 2.11, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIKey: DFAVEBLFVJRPBM-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 364.38, ALogP 2.26, HBA 5, HBD 1, PSA 117.82, QED 0.59
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)F
InChIKey: FDOKVYNXRHHOSO-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 356.28, ALogP 1.72, HBA 5, HBD 1, PSA 117.82, QED 0.61
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: LIRFHNTZUYYHLC-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 506.3, ALogP 3.63, HBA 5, HBD 1, PSA 117.82, QED 0.31
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2cccc(-c3noc(O)n3)c2)nc1
InChIKey: IOBPWVWEMXSDBY-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.44, ALogP 0.09, HBA 10, HBD 4, PSA 201.68, QED 0.29
Compound (SMILES): Oc1nc2c(c3nc(-c4cccc(F)c4)cn13)CN(Cc1ccccc1)CC2
InChIKey: PCILNHKPPMAMLQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.42, ALogP 3.8, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): CCOC(=O)c1ccccc1NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: GHASVYGEVWTTBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 514.58, ALogP 5.56, HBA 7, HBD 2, PSA 110.89, QED 0.24
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCCc2ccncc2)cc1)C(=O)O
InChIKey: MTLJHRMAGRMDSH-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 480.56, ALogP 5.43, HBA 5, HBD 2, PSA 88.52, QED 0.21
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2cccs2)C(=O)O)CCCC1
InChIKey: TWCQSDVJQDHIPZ-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 398.55, ALogP 2.24, HBA 5, HBD 4, PSA 95.5, QED 0.51
Compound (SMILES): CN(C)C(=N)Nc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: JUBOJEXIBRNHHW-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 462.46, ALogP -1.08, HBA 6, HBD 5, PSA 183.44, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)c(C)c1
InChIKey: VKZSSQAFWGLMLC-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 421.48, ALogP 2.6, HBA 6, HBD 2, PSA 129.85, QED 0.4
Compound (SMILES): CSCC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1
InChIKey: QAQDHNYHJFERKX-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 511.53, ALogP 0.47, HBA 9, HBD 5, PSA 200.06, QED 0.27
Compound (SMILES): CCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)cc1
InChIKey: XGTUABCJBUFKQG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 425.43, ALogP 3.26, HBA 5, HBD 2, PSA 98.21, QED 0.66
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2cccnc2)C(=O)O)CCCC1
InChIKey: NPTXABBKQSUWRO-GJZGRUSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 393.51, ALogP 1.58, HBA 5, HBD 4, PSA 108.39, QED 0.5
Compound (SMILES): CC(c1ccccc1Cl)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: ICPHYGRATJRGHH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor like 1 by displacing radioligand [125I]Tyr14-nociceptin
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 355.87, ALogP 4.79, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): Cc1cccc(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: TVAMZQXNBANJAA-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 494.59, ALogP 5.74, HBA 5, HBD 2, PSA 88.52, QED 0.19
Compound (SMILES): CC(C)C(COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1
InChIKey: SJUFXVIPRGVABK-RDFOUATCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 507.63, ALogP 6.84, HBA 4, HBD 2, PSA 75.63, QED 0.21
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIKey: QSXVWVCSTDTYKV-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 494.53, ALogP 3.03, HBA 8, HBD 3, PSA 168.18, QED 0.29
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1
InChIKey: HCWLMHFNIPHCGS-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 377.38, ALogP 3.49, HBA 7, HBD 1, PSA 126.82, QED 0.42