lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(N2CCN(C)CC2)N1C1CCCCC1
InChIKey: QTBHIJCMIXWSGR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 3.17, HBA 6, HBD 0, PSA 48.38, QED 0.75
Compound (SMILES): Cc1ccccc1C(=O)O
InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 136.15, ALogP 1.69, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)NC2(C(=O)NO)CCCCC2)cc1
InChIKey: HFRJPVNBQJAJIX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 328.39, ALogP 1.18, HBA 5, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N3CCCC3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: VHSNBOLZHNBSQG-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 537.66, ALogP 5.23, HBA 5, HBD 2, PSA 94.11, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCCN2CCC(c3cccc(OC)c3)CC2)c1
InChIKey: DSPDGDMAZIXKIV-CCFHIKDMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against Neuropeptide Y receptor type 1 using I-PYY as a radioligand in human neuroblastoma SK-N-MC cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 590.72, ALogP 5.51, HBA 8, HBD 3, PSA 121.72, QED 0.19
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1CN1CCC(n3c(O)nc4ccccc43)CC1)OCO2
InChIKey: QNZYTMYANPSPES-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 396.4, ALogP 3.22, HBA 8, HBD 1, PSA 102.89, QED 0.53
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3)cc2)CCOCC1
InChIKey: BFMSCDGDXHTNEA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 426.88, ALogP 2.47, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): Oc1nc2ccccc2n1CCCNCc1cc2c(cc1Cl)OCO2
InChIKey: PXWAOPCHLIOXQZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 359.81, ALogP 3.3, HBA 6, HBD 2, PSA 68.54, QED 0.66
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: OIAISWGRXLQNOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 528.57, ALogP 0.85, HBA 9, HBD 4, PSA 177.41, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)NC2(C(=O)NO)CCCC2)cc1
InChIKey: PDKYNJDOLOWNHI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 314.36, ALogP 0.79, HBA 5, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): COc1cc(CC(=O)N2CCC(n3c(O)nc4ccccc43)CC2)c([N+](=O)[O-])cc1OC
InChIKey: SRLUSKSRBCDEPX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.46, ALogP 3.07, HBA 8, HBD 1, PSA 119.96, QED 0.46
Compound (SMILES): Cc1ccc2nc(O)n(C3CCN(C(=O)OCc4cc5c(cc4Cl)OCO5)CC3)c2c1
InChIKey: AVZYITTXCBCGLR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 443.89, ALogP 4.41, HBA 7, HBD 1, PSA 86.05, QED 0.65
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(N2C(=O)CNc3ccccc32)CC1
InChIKey: XQXOVBCTCSGNPM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 443.89, ALogP 3.63, HBA 6, HBD 1, PSA 80.34, QED 0.78
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc4ccccc4c3)cc2)CCOCC1
InChIKey: QVDLODFAOYNBNI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 442.49, ALogP 2.97, HBA 6, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): O=C(c1c(O)nc2cc(Cl)ccc2c1O)C1CC1
InChIKey: MXEFWCFPCLDOOG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.68, ALogP 2.89, HBA 4, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](CNC(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)NC(=O)CCC(=O)O
InChIKey: MLJPZDPDIBXWNY-IPFNFLTNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type B receptor expressed in CHO-K1 cells
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 742.92, ALogP 5.79, HBA 6, HBD 7, PSA 190.75, QED 0.09
Compound (SMILES): O=C(CC1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1)NCc1ccccc1
InChIKey: IROXHJVGJHVBSD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type [Ca2+] channel (alpha1G) expressed in HEK293 cells
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 438.58, ALogP 5.43, HBA 4, HBD 1, PSA 47.94, QED 0.58
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIKey: QETCNYZNLBVXLI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 385.85, ALogP 3.96, HBA 6, HBD 1, PSA 59.75, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SUEBJDNLBVTIQP-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 302.35, ALogP 0.5, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)(C)C(=O)NO)cc1
InChIKey: LMSMOBVZXAUSAU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 288.33, ALogP 0.26, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): COc1cc(C(=O)NCCSC2c3ccccc3COc3ccc(C(=O)O)cc32)cc(OC)c1OC
InChIKey: MBJVOGHLUUNQDV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 509.58, ALogP 4.56, HBA 7, HBD 2, PSA 103.32, QED 0.41
Compound (SMILES): O=C(NO)[C@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOC1
InChIKey: YZIGEYGKVJNXSU-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.4, ALogP 1.56, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): O=C(NCCCn1c(O)nc2ccccc21)OCc1cc2c(cc1Cl)OCO2
InChIKey: JJXREGYWYMPRSA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.82, ALogP 3.44, HBA 7, HBD 2, PSA 94.84, QED 0.61
Compound (SMILES): CCN(CC)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: WUUHRMANGXVNKL-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 539.68, ALogP 5.48, HBA 5, HBD 2, PSA 94.11, QED 0.4
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSc1cccs1)C(=O)NO
InChIKey: UJLOAPKMIFCFBZ-HKBOAZHASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 497.64, ALogP 3.03, HBA 6, HBD 4, PSA 121.52, QED 0.17
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Oc3ccc(C(=O)O)cc3)ccc21
InChIKey: VVSWRFRXKFKGRJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoic acid receptor RXR-beta
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 324.42, ALogP 5.53, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: RJKVTCBRUQDHFV-PKLMIRHRSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 3 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CNC(=O)CCC(=O)O)NC(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: DILLUBXISCIMIT-YRZYFPLTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type B receptor expressed in CHO-K1 cells
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 742.92, ALogP 5.79, HBA 6, HBD 7, PSA 190.75, QED 0.09
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c([N+](=O)[O-])cc1OC
InChIKey: KQASXGJWNYGSNV-CMDGGOBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.49, ALogP 2.58, HBA 7, HBD 1, PSA 114.25, QED 0.4
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1
InChIKey: YXRSYBNPLAYDHS-MSOLQXFVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.45, ALogP 1.21, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CNC1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CSC)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)OC(C)C)CC1
InChIKey: QGEPSKOURWVCMJ-BTURHGITSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory concentration against porcine pepsin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 646.89, ALogP 3.06, HBA 8, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: WXQWUAYKXPTRAM-GMUIIQOCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 3 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.46, ALogP 3.74, HBA 4, HBD 4, PSA 121.88, QED 0.28
Compound (SMILES): O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: FRJDODAXILSQRN-VOTSOKGWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.45, ALogP 2.29, HBA 7, HBD 1, PSA 114.25, QED 0.43
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2nccs2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: OPZSFSBOEOXKKY-QUAHOIDUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 710.9, ALogP 4.27, HBA 10, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2nccs2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: ASYGQLSJYNDTKH-XFTNXAEASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 696.87, ALogP 3.88, HBA 10, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): CCC(C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C
InChIKey: ZPFNZGWXQXTLGI-MPJDEDBMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 690.84, ALogP 3.82, HBA 9, HBD 5, PSA 171.22, QED 0.13
Compound (SMILES): COc1cc(C)cc2c1Oc1ccc([C@H](CC(C)C)OC(C)=O)c(OC)c1C(=O)OC2
InChIKey: KCGSFIODCSTCQI-IBGZPJMESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Compound was tested for its ability to inhibit binding of arginine vasopressin to Vasopressin receptor (V1 subtype)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.48, ALogP 5.13, HBA 7, HBD 0, PSA 80.29, QED 0.59
Compound (SMILES): CN(CCSC1c2ccccc2COc2ccc(C(=O)O)cc21)S(=O)(=O)c1ccccc1
InChIKey: GODBHXSVNOESLI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for its inhibitory activity against TXA2 synthase obtained from bovine platelet microsomes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 469.58, ALogP 4.42, HBA 5, HBD 1, PSA 83.91, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2
InChIKey: WBPHAIFIMCCUJM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory effect against thromboxane A2 synthase binding to bovine platelets
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 455.56, ALogP 4.08, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): O=C(NCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1ccccc1
InChIKey: CZMZTJBQMHRZQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement.
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 476.57, ALogP 5.5, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): NCCCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: VYRDPBDLAQLRSZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement.
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 400.51, ALogP 4.81, HBA 3, HBD 1, PSA 38.49, QED 0.65
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCCN2CCOCC2)c2ccc(F)cc2)cc1
InChIKey: ABQQJUQDHRDZGR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement.
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 486.6, ALogP 4.42, HBA 5, HBD 0, PSA 34.17, QED 0.46
Compound (SMILES): C=C(CN(C)C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIKey: SKHNDANTAUGBJJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): C=C(CN1CCOCC1)C(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: FZGMFMLMNGWHRX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 465.92, ALogP 4.47, HBA 6, HBD 2, PSA 90.28, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: OCWLXZANZZFWCX-VWLOTQADSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 483.57, ALogP 4.34, HBA 5, HBD 2, PSA 103.76, QED 0.56
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: IJVGQGLSIIVNAQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 408.46, ALogP 2.05, HBA 5, HBD 2, PSA 83.14, QED 0.81
Compound (SMILES): O=C(OCc1cccnc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: GZRBSUJJSIHKKU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.15, HBA 5, HBD 1, PSA 74.77, QED 0.9
Compound (SMILES): CCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: QOKNSPYJJVCLSW-PFEQFJNWSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 344.35, ALogP 2.18, HBA 4, HBD 4, PSA 121.88, QED 0.38
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: LQTGIRMBAYSEJU-UQKRIMTDSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 2 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 973.2 nM (pChEMBL 6.010000228881836)
Descriptors: MW 352.41, ALogP 2.46, HBA 4, HBD 4, PSA 121.88, QED 0.27
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cc(Cl)ccn3)cc2)CCOCC1
InChIKey: ILDOICSWRSOHSV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.87, ALogP 1.86, HBA 7, HBD 3, PSA 126.85, QED 0.47
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(C)c1C
InChIKey: OSPNFBMKODBJJE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cell microsomes assessed as conversion of PGH2 into PGE2 at 0 degC after 5 mins by HPLC-UV analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.54, ALogP 5.76, HBA 3, HBD 1, PSA 59.3, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CC(=O)N(C)C
InChIKey: XXOASWZUAUVSBR-SDHOMARFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The effective concentration against Protease 3C
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 538.65, ALogP 2.22, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DMBZWRWTMPUDIV-KGLIPLIRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.4, ALogP 0.76, HBA 4, HBD 4, PSA 121.52, QED 0.39
Compound (SMILES): O=C(O)C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)O
InChIKey: QAQRHURCJWHRJU-MNNMKWMVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin I converting enzyme (ACE)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.46, ALogP 0.84, HBA 5, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIKey: WPNUYJGYQVXMPI-HWKANZROSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 21510 nM (pChEMBL 4.670000076293945)
Descriptors: MW 424.86, ALogP 5.56, HBA 5, HBD 2, PSA 87.04, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: XGYCMNDXIOZMGJ-FERBBOLQSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 2 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.52, ALogP 4.02, HBA 4, HBD 4, PSA 121.88, QED 0.19
Compound (SMILES): C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: CFVOLTWOOMEMAM-DUXPYHPUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.27, ALogP 5.13, HBA 4, HBD 2, PSA 77.81, QED 0.59
Compound (SMILES): CN(C)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: FSFFUAFLXQLAQX-MHZLTWQESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.63, ALogP 4.7, HBA 5, HBD 2, PSA 94.11, QED 0.5
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: JFYUUFVUMXSOIH-RTNMLALUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 690.84, ALogP 3.82, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: VYMKRRDHEOUFPR-YDPTYEFTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 676.82, ALogP 3.43, HBA 9, HBD 5, PSA 171.22, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccc2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: DXYWQVONJOEGHT-ZWDYZTTJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 689.85, ALogP 4.43, HBA 8, HBD 5, PSA 158.33, QED 0.15
Compound (SMILES): CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: MAXKXPNYSHCJHW-SANMLTNESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 497.6, ALogP 4.68, HBA 5, HBD 3, PSA 102.9, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(NC=O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: XBDKUDLNLTTYKW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 511.58, ALogP 4.2, HBA 5, HBD 3, PSA 119.97, QED 0.41
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cccc4ccccc34)cc2)CCOCC1
InChIKey: ONGCECNMBMSPOG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 442.49, ALogP 2.97, HBA 6, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): CC(=O)SC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YETFNSJPTTYKAT-IKGGRYGDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.54, ALogP 1.26, HBA 6, HBD 4, PSA 138.59, QED 0.31
Compound (SMILES): COc1ccc(C(=N)N2CCC(Oc3ccc(C(Oc4ccc5c(c4)CN(C(=N)N)CC5)C(=O)O)cc3)CC2)cc1
InChIKey: QLBJQVJUBANQLV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 557.65, ALogP 4.02, HBA 6, HBD 4, PSA 145.19, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: BVDDKKFUHSGVTL-NTISSMGPSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 2 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 2685 nM (pChEMBL 5.570000171661377)
Descriptors: MW 380.47, ALogP 3.24, HBA 4, HBD 4, PSA 121.88, QED 0.23
Compound (SMILES): O=C(OCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: NUSBDTNJOHWHOM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.41, ALogP 3.35, HBA 9, HBD 1, PSA 129.19, QED 0.48
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: HLZHNRNWOPIWCL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.86, ALogP 4.1, HBA 7, HBD 1, PSA 86.05, QED 0.67
Compound (SMILES): Cc1ccsc1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIKey: YQQWXFXRYHWYJR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 439.56, ALogP 4.9, HBA 5, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
InChIKey: HKLOKSUROGEMSK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 423.27, ALogP 4.75, HBA 5, HBD 2, PSA 87.04, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCONC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: WGEZURZHFRGUCB-NTISSMGPSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 2 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 396.47, ALogP 3.17, HBA 5, HBD 4, PSA 131.11, QED 0.16
Compound (SMILES): N#Cc1ccc(Oc2ccc(S(=O)(=O)NC3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: KWEXGQXQATXFLU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 417.44, ALogP 1.68, HBA 7, HBD 3, PSA 137.75, QED 0.48
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSCC#N)C(=O)NO
InChIKey: FFXXPNZFDBREQS-IKGGRYGDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 420.54, ALogP 1.24, HBA 6, HBD 4, PSA 145.31, QED 0.23
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(=O)c(=O)[nH]c3ccccc32)CC1
InChIKey: SRIRMRKTUJNXGI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 457.87, ALogP 3.05, HBA 7, HBD 1, PSA 102.86, QED 0.61
Compound (SMILES): C=CCOc1nc(N)nc2nc[nH]c12
InChIKey: HJMGFQNIHIHSCQ-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells. 
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 191.19, ALogP 0.5, HBA 5, HBD 2, PSA 89.71, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCSC2c3ccccc3COc3ccc(C(=O)O)cc32)cc1
InChIKey: IXFKOWVYYUPNQU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 469.58, ALogP 4.39, HBA 5, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccs1)c1ccccc1CO2
InChIKey: FWAIMJFFTBLKLA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 461.59, ALogP 4.14, HBA 6, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1
InChIKey: KTQASNDGWLUTPN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.87, ALogP 4.54, HBA 4, HBD 1, PSA 41.29, QED 0.75
Compound (SMILES): O=c1[nH]c2ccccc2n(C2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)c1=O
InChIKey: VPZVRDLFBIYDOY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.86, ALogP 2.91, HBA 6, HBD 1, PSA 76.56, QED 0.67
Compound (SMILES): CCCCn1c(=O)c2nc(/C=C/C(=O)O)[nH]c2n(CCCC)c1=O
InChIKey: ZWYGMFUZAACFIF-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 334.38, ALogP 1.58, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): O=C(NCCn1c(O)nc2ccccc21)OCc1cc2c(cc1Cl)OCO2
InChIKey: BFBUFMBUKHOCLP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.8, ALogP 3.05, HBA 7, HBD 2, PSA 94.84, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIKey: MQQIVJZNLKLAEC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.53, ALogP 4.54, HBA 5, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNC(=O)c1ccccc1)c1ccccc1CO2
InChIKey: RJJYEHHSPBXLJG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 419.5, ALogP 4.53, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1
InChIKey: LWMAJNMQKFHSBQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.94, ALogP 4.49, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSC/C(=N/O)c1ccc(Cl)cc1)C(=O)NO
InChIKey: FOZOSRMLPGDMBZ-WOGVISRHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 549.09, ALogP 3.25, HBA 7, HBD 5, PSA 154.11, QED 0.11
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)CCCC(=O)O)c3)n2C)n(C)c1=O
InChIKey: RGOZJJQMKJGPEV-ZHACJKMWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 425.45, ALogP 1.33, HBA 8, HBD 2, PSA 128.22, QED 0.59
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1CO2
InChIKey: HWMUAQRZWRTGJU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 500.55, ALogP 3.99, HBA 7, HBD 2, PSA 135.84, QED 0.27
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccsc2c1
InChIKey: BZOCYFNJALPJFK-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Effective concentration against human rhinovirus-14 3C.
Measurement: EC50 > 5600 nM (pChEMBL 5.251999855041504)
Descriptors: MW 336.37, ALogP 2.73, HBA 4, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): O=C(O)c1cccc(C(SCCNS(=O)(=O)c2ccccc2)c2ccccc2)c1
InChIKey: RRGAYLJKOVZESE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 427.55, ALogP 4.19, HBA 4, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)C#CCN(C)C
InChIKey: XVHPHLVYCRDHSU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 478.35, ALogP 4.12, HBA 6, HBD 2, PSA 90.28, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)C(O)CP(=O)(O)O)cc1
InChIKey: BGPIKLDZOZBUEW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 371.46, ALogP 3.39, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: QXHNYZQKWOKULQ-QPGFMSSHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 705.65, ALogP 1.57, HBA 8, HBD 6, PSA 201.84, QED 0.13
Compound (SMILES): COC(=O)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: UGHLKQNIUZUTIT-IRDVNMAFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory concentration required to inhibit human serine protease enzyme plasmin by 50%
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 538.63, ALogP -1.18, HBA 8, HBD 5, PSA 195.22, QED 0.15
Compound (SMILES): CC1NC(CO)(CNC(=O)CNC(=O)OCc2ccccc2)C(O)C(O)C1O
InChIKey: YDNAGMLOLXKHMZ-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-1,2-Fucosidase obtained from Arthrobacter oxidans F1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.43, ALogP -2.17, HBA 8, HBD 7, PSA 160.38, QED 0.27
Compound (SMILES): CC1NC(CO)(CNC(=O)CN)C(O)C(O)C1O
InChIKey: VXXSTHJKVGNUFG-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-1,2-Fucosidase obtained from Arthrobacter oxidans F1
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 263.29, ALogP -4.13, HBA 7, HBD 7, PSA 148.07, QED 0.27
Compound (SMILES): CCC1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)[C@H]12
InChIKey: CFTZYHVOOMVXFF-JOQGKIAXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 716.81, ALogP -1.61, HBA 10, HBD 6, PSA 265.76, QED 0.1
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CCP(=O)(O)O)cc1
InChIKey: AAEVPRISMKXZKU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 355.46, ALogP 4.42, HBA 2, HBD 3, PSA 83.55, QED 0.36
Compound (SMILES): CC[C@H]1CN(c2ccc(-c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)cn2)CCN1
InChIKey: YTOUFEQLXOWLSL-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGFr)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 3.5, HBA 9, HBD 2, PSA 93.66, QED 0.53
Compound (SMILES): CCCCOc1ccc(-n2ccnc2)cc1
InChIKey: QJWFZZZHWWOBNM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 216.28, ALogP 3.05, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): c1ccc(COc2ccc(-n3ccnc3)cc2)nc1
InChIKey: IMJROXJEYNKELD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 251.29, ALogP 2.85, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCCCOc1ccc(-n2ccnc2)cn1
InChIKey: DCDHWTNKKCKJLQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 245.33, ALogP 3.23, HBA 4, HBD 0, PSA 39.94, QED 0.7
Compound (SMILES): OC1(c2ccccc2)CCN(CCCc2ccccc2)CC1
InChIKey: ZZUJERGWKSXINO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity towards Dopamine receptor D2 by using [3H]domperidone as radioligand
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.43, ALogP 3.6, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CCP(=O)(O)O)cc1
InChIKey: XDSPSYJWGHPIAZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 385.49, ALogP 3.78, HBA 3, HBD 4, PSA 103.78, QED 0.29
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)COP(=O)(O)O)cc1
InChIKey: JBPVYJJIRRUCJU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 357.43, ALogP 3.96, HBA 3, HBD 3, PSA 92.78, QED 0.37
Compound (SMILES): OC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: HWMXPWIBCCSOSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist-induced [35S]-GTP gamma-S binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: ED50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 415.54, ALogP 3.75, HBA 5, HBD 2, PSA 69.97, QED 0.48
Compound (SMILES): CN(CC(C)(C)C)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: HGZLPEHBCUIZNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist-induced [35S]-GTP gamma-S binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: ED50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 438.62, ALogP 3.49, HBA 6, HBD 2, PSA 73.21, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(CCOc2ccc(-n3ccnc3)cc2)CC1
InChIKey: GGPFRXPJXXCZQB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 344.42, ALogP 2.03, HBA 6, HBD 0, PSA 59.83, QED 0.8
Compound (SMILES): CN(C)CCCOc1ccc(-n2ccnc2)cc1
InChIKey: QEYKJWXDJGDHTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 245.33, ALogP 2.2, HBA 4, HBD 0, PSA 30.29, QED 0.73
Compound (SMILES): CCCCc1ccc(/N=C/NO)c(C)c1
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 206.29, ALogP 2.98, HBA 2, HBD 2, PSA 44.62, QED 0.44
Compound (SMILES): CN(C)CCCCCCOc1ccc(-n2ccnc2)cc1
InChIKey: FIFQJYUSSPRJIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 287.41, ALogP 3.37, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): CCCCCCCCc1ccc(CC[C@H](N)C[C@@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-OALUTQOASA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: LCWWOMJWYGNKJF-IARZGTGTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 772.74, ALogP 3.39, HBA 8, HBD 6, PSA 178.2, QED 0.14