lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1ccccc1
InChIKey: HCUAWJNHCZEMJS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.23, ALogP 2.19, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CC(C)CC(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O
InChIKey: ZMDNTXJUQVHZCU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 323.46, ALogP 2.95, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): Clc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ccccn3)CC2)c1.O=C(O)C(=O)O
InChIKey: OSMAYXRZVUSNEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 436, ALogP 5.11, HBA 4, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): CCCN(CCC)CCCCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: WJTLZZWQBJEIMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388, ALogP 6.41, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CCC(c1ccccc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: VSQPNZDSQUXZGW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.5, ALogP 3.24, HBA 4, HBD 4, PSA 86.63, QED 0.5
Compound (SMILES): COc1ccc(CCN2CCOCC2)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: UBLJGKOZBAGJOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.45, ALogP 3.19, HBA 4, HBD 0, PSA 30.93, QED 0.74
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccc(OC)cc2)c1.O=C(O)C(=O)O
InChIKey: FOYZESNRYVBKAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.55, ALogP 4.99, HBA 4, HBD 0, PSA 30.93, QED 0.49
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2cccc(Cl)c2)c1.O=C(O)C(=O)O
InChIKey: RPTPXJOKAYFSPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.97, ALogP 5.63, HBA 3, HBD 0, PSA 21.7, QED 0.47
Compound (SMILES): Clc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ncccn3)CC2)c1.O=C(O)C(=O)O
InChIKey: WLAVDSLNRBIYHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 436.99, ALogP 4.51, HBA 5, HBD 0, PSA 41.49, QED 0.49
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: IBWJAERAEAWNNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.5, ALogP 4.94, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): c1ccc(C(CCc2nc(CCN3CCCC3)c[nH]2)c2ccccc2)cc1
InChIKey: HKZSTMPUPMSPLU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Effective concentration for agonism activity in relaxed rat aortic rings with intact endothelium, submaximally precontracted with 15.8 nM U-46,619
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 359.52, ALogP 4.81, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COc1cccc2c1C[C@H]1CCN(Cc3ccccc3)[C@@H]1C2
InChIKey: SRCYZESDHGJOSG-IEBWSBKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.68, HBA 2, HBD 0, PSA 12.47, QED 0.86
Compound (SMILES): Clc1ccc(OCCc2ccccc2)c(CCN2CCN(c3ncccn3)CC2)c1.O=C(O)C(=O)O
InChIKey: GMBGUJQNZWBFLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 422.96, ALogP 4.12, HBA 5, HBD 0, PSA 41.49, QED 0.55
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-DPUNPDONSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): NCCc1ccc(O)cc1
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1
Measurement: EC50 = 850.18 nM (pChEMBL 6.070000171661377)
Descriptors: MW 137.18, ALogP 0.89, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: HGVATHGWPMHMRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.55, ALogP 5.37, HBA 3, HBD 0, PSA 21.7, QED 0.44
Compound (SMILES): CC(c1ccccc1)C(CS)C(=O)NCC(=O)O
InChIKey: DWVAKFQCCFXMLC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 267.35, ALogP 1.54, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cc(Cl)ccc2OCCc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: FYBRGRIVSJSKEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.04, ALogP 5.72, HBA 4, HBD 0, PSA 24.94, QED 0.38
Compound (SMILES): CCCN(CCC)CCCc1cc(Br)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: GTASCBJLCBUHMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 418.42, ALogP 6.13, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): CCCN(CCC)CCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: XTGXNLMSCLNMCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 359.94, ALogP 5.63, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CCCN(CCC)CCc1cccc(OC)c1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: VWDQOANNNFERQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.5, ALogP 4.94, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: ZDZOTLJHXYCWBA-VCVYQWHSSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of MDP-induced human NOD2 signaling expressed in HEK-Blue cells preincubated for 3 hrs followed by MDP-stimulation for 20 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 807.89, ALogP 3.26, HBA 14, HBD 5, PSA 224.45, QED 0.15
Compound (SMILES): COc1ccc(CCN2CCN(c3ccccn3)CC2)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: MDDMOLDBRNDGGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 417.55, ALogP 4.08, HBA 5, HBD 0, PSA 37.83, QED 0.52
Compound (SMILES): COc1cccc(CCN2CCCC2)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: FWJHBTKTJMOATF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.45, ALogP 3.96, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): Nc1cccc2c1C(=O)N(c1ccccc1)C2=O
InChIKey: IYNXMRJUAJBGGM-UHFFFAOYSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 2903 nM (pChEMBL 5.539999961853027)
Descriptors: MW 238.25, ALogP 2.07, HBA 3, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): CCCN(CCC)C1CCc2c(O)cccc2C1
InChIKey: MDBWEQVKJDMEMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity is the ability to displace [3H]N-0437 from human Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCN(CCC)C1CCc2cccc(OC)c2C1
InChIKey: SPOMVKJPPZWHRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: LNHARUPAMWOKJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CCCN(CCC)CCCc1cccc(OC)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: GKFKOYURCUYGFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.55, ALogP 5.37, HBA 3, HBD 0, PSA 21.7, QED 0.47
Compound (SMILES): CCCN(CCC)CCc1cccc(F)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: IFZFFUIWJAICCA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.49, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CCCN(CCC)CCc1cc(Br)cc(Br)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: ADIYGXKJAHTEAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.29, ALogP 6.5, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Clc1ccc(OCCc2ccccc2)c(CCN2CCCC2)c1.O=C(O)C(=O)O
InChIKey: KFLNPJIWSWGFPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 329.87, ALogP 4.6, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(CCN2CCCC2)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: KCVJFFPTBQROJN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.45, ALogP 3.96, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CCCN(CCC)CCc1cc(Cl)ccc1OCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: BCKJSQOYHXNBMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 373.97, ALogP 6.02, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): CCCN(CCC)CCc1cc(Cl)ccc1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: GOSZSQGDIWWAPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 345.91, ALogP 5.58, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): COc1cccc(CCN2CCN(c3ccccn3)CC2)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: DQXBDVRJYPBDMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 417.55, ALogP 4.08, HBA 5, HBD 0, PSA 37.83, QED 0.52
Compound (SMILES): CCCN(CCC)C1CCc2c(ccc(O)c2O)C1
InChIKey: JQHSYAQISCFWOK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards Dopamine receptor D1
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 263.38, ALogP 3.08, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CCCN(CCC)CCc1ccc(OCCc2ccccc2)c(OC)c1.O=C(O)C(=O)O
InChIKey: XNUXPIAPBUDRRH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): Clc1ccc(OCCc2ccccc2)c(CCN2CCN(c3ccccn3)CC2)c1.O=C(O)C(=O)O
InChIKey: MAIMGXZJGPLZBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 421.97, ALogP 4.72, HBA 4, HBD 0, PSA 28.6, QED 0.53
Compound (SMILES): COc1cccc(CCN2CCOCC2)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: NRPXSJZJVOOGLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.45, ALogP 3.19, HBA 4, HBD 0, PSA 30.93, QED 0.74
Compound (SMILES): CCCN(CCC)CCc1ccccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: GNLAKDYDPGNZJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 325.5, ALogP 4.97, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCCN(CCC)CCc1cc(Cl)cc(Cl)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: OFKUBWQAJFTGJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.39, ALogP 6.28, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): COc1ccc(CCN2CCN(c3ccccc3)CC2)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: XUJKBKCSNKNPPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 416.57, ALogP 4.68, HBA 4, HBD 0, PSA 24.94, QED 0.51
Compound (SMILES): CCCN(CCC)C1CCc2c(cccc2OC)C1
InChIKey: HQGWTXXZVBZBPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in homogenated rat brain tissue, using by [3H]8-OH-DPAT as radioligand
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(N)=O
InChIKey: MWLSOWXNZPKENC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 236.3, ALogP 2.73, HBA 3, HBD 2, PSA 66.56, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: MOPRTFSMCQNUCT-CABCVRRESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.43, ALogP 1.02, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CCCN(CCC)CCc1cc(Br)ccc1OCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: KGPWXNZEKROXND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.42, ALogP 6.13, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): CCCN(CCC)CCc1cc(Br)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: MZSXMPBOBHNGLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.39, ALogP 5.74, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): Clc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIKey: XPJNBXBKIULUEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 435.01, ALogP 5.72, HBA 3, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): CCCN(CCC)CCc1ccc(OCCc2ccccc2)cc1OC.O=C(O)C(=O)O
InChIKey: YEVHOFCKXUZOJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)OC[C@@H]1CCN(C)[C@H]21
InChIKey: MNWULZIBRBDECY-ZANVPECISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human erythrocytes
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 262.31, ALogP 1.79, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: PIJVFDBKTWXHHD-HIFRSBDPSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: VZTUIEROBZXUFA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): N[C@@H](CC(=O)O)C(=O)O
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 133.1, ALogP -1.13, HBA 3, HBD 3, PSA 100.62, QED 0.45
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 42.95 nM (pChEMBL 7.369999885559082)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of Equine Butyrylcholinesterase
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
InChIKey: PIJVFDBKTWXHHD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): O=C(NC1=CC=CC2C(=O)C=C(c3nn[nH]n3)OC12)c1ccc(OCCCCc2ccccc2)cc1
InChIKey: GEOTZKLBJDSZEX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Binding affinity to MERS-CoV papain-like protease by SPR analysis
Measurement: Kd = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 483.53, ALogP 3.41, HBA 7, HBD 2, PSA 119.09, QED 0.45
Compound (SMILES): O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(Cl)cccc1Cl
InChIKey: BICFHPJPQCDSDL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Observed binding affinity against Human leukocyte elastase (HLE)
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.21, ALogP 2.95, HBA 5, HBD 0, PSA 80.75, QED 0.76
Compound (SMILES): N[C@@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholineidioide as substrate preincubated for 20 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): CNC(=O)Oc1cccc2c1OC[C@@H]1CCN(C)[C@H]21
InChIKey: UKFCIGJAJAIROZ-CABZTGNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human erythrocytes
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 262.31, ALogP 1.79, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=C(O)CN1CCCC(CS)C1=O
InChIKey: YQRNEFFCJKUMIN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Ability to inhibit Angiotensin I converting enzyme was determined
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 203.26, ALogP 0.24, HBA 3, HBD 2, PSA 57.61, QED 0.65
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: VKJGBAJNNALVAV-UHFFFAOYSA-M
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-tagged RXRalpha LBD (unknown origin) expressed in Escherichia coli strain BL21 (DE3) by fluorescence quenching analysis
Measurement: Kd = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-]
InChIKey: RLQYRXCUPVKSAW-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.41, ALogP 3.38, HBA 4, HBD 0, PSA 40.8, QED 0.68
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nc3ccccc3o2)cc1
InChIKey: FAWFMBVZCOQNTH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.32, ALogP 2.21, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
InChIKey: HDAQKLAKMZNBQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of Butyrylcholinesterase (BChE) of human erythrocytes [-log IC50 (uM)]
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 666.99, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.09
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-BXMDZJJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): Cc1nnnn1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: RQFZXRBHFPOWSM-QCVDVZFFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was evaluated for inhibitory activity against HMG-CoA reductase from rat hepatocyte
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.45, ALogP 2.82, HBA 7, HBD 3, PSA 121.36, QED 0.42
Compound (SMILES): Cn1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: NTDIRNUKAZNMSW-QKPRLWPNSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase using [2-14C]-acetate incorporation
Measurement: IC50  21 nM (pChEMBL 7.677999973297119)
Descriptors: MW 456.45, ALogP 2.59, HBA 7, HBD 3, PSA 121.36, QED 0.42
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc(F)ccc12
InChIKey: LFBLTYBFHNMNLH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Concentration of compound required to inhibit 50% trypsin derived from bovine pancreas
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.13, ALogP 3.68, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): C=CCN1CCC2c3c(cccc3OC)CCC21
InChIKey: VRRJFCMGNMFNOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C=CCN1CCC2c3cccc(O)c3CC[C@@H]21
InChIKey: MHHLELSXRBTNRD-PYMCNQPYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C=CCN1CCC2c3c(cccc3OC)CC[C@H]21
InChIKey: VRRJFCMGNMFNOE-ARLHGKGLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C=CCN1CCC2c3cccc(O)c3CC[C@H]21
InChIKey: MHHLELSXRBTNRD-TYZXPVIJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1ccc2c(=O)oc(Nc3ccccc3I)nc2c1
InChIKey: AAGGENJJHKGQRB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Concentration of compound required to inhibit 50% trypsin derived from bovine pancreas
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.17, ALogP 3.84, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): O=c1oc(Nc2ccccc2Br)nc2ccccc12
InChIKey: QBDWJALCXAXORI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Concentration of compound required to inhibit 50% trypsin derived from bovine pancreas
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.14, ALogP 3.69, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1
InChIKey: MQQNFDZXWVTQEH-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 347.38, ALogP 2.65, HBA 4, HBD 5, PSA 138.07, QED 0.21
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2ccccc12
InChIKey: VEBIXPCJYGGBAF-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 349.13, ALogP 3.46, HBA 3, HBD 0, PSA 43.1, QED 0.63
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc(C(F)(F)F)ccc12
InChIKey: PBKSJCYTPFAFGU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Concentration of compound required to inhibit 50% trypsin derived from bovine pancreas
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.14, ALogP 4.56, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): O=c1oc(Nc2ccccc2F)nc2ccccc12
InChIKey: GNYYAKGNULJHJU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 256.24, ALogP 3.07, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): C=CCN1CCC2c3cccc(OC)c3CC[C@H]21
InChIKey: ZRAGXRIXRXDXCR-AWKYBWMHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1
InChIKey: FUXVKZWTXQUGMW-FQEVSTJZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.37, ALogP 1.66, HBA 7, HBD 2, PSA 107.44, QED 0.39
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(F)cc12
InChIKey: QCCHBHSAIQIQGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 286.24, ALogP 2.03, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
InChIKey: HAWSQZCWOQZXHI-FQEVSTJZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(O)c(O)c1
InChIKey: GWXLUBAMOLHDHG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonistic activity (beta2- adrenergic) for the percent maximal relaxation of isolated guinea pig trachea
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 255.31, ALogP 1.23, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(O)c(O)c1F
InChIKey: NBOURJIOPAPXKD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonistic activity (beta2- adrenergic) for the percent maximal relaxation of isolated guinea pig trachea
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 273.3, ALogP 1.36, HBA 5, HBD 4, PSA 81.95, QED 0.61
Compound (SMILES): O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21
InChIKey: SXONDGSPUVNZLO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 441.64, ALogP 2.85, HBA 5, HBD 1, PSA 81.3, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: MIDZLCFIAINOQN-WPRPVWTQSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 236.27, ALogP 0.15, HBA 3, HBD 3, PSA 92.42, QED 0.68
Compound (SMILES): CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O
InChIKey: HIFJCPQKFCZDDL-ACWOEMLNSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to PGI2 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.49, ALogP 3.54, HBA 3, HBD 3, PSA 77.76, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: UXURFMZZZWZYFW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.5, ALogP 3.54, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
InChIKey: UCFGDBYHRUNTLO-QHCPKHFHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.45, ALogP 1.85, HBA 8, HBD 2, PSA 104.89, QED 0.49
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
InChIKey: BCSVCWVQNOXFGL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 419.38, ALogP 3.7, HBA 6, HBD 1, PSA 85.08, QED 0.55
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: TZGXQAYCVFGRLH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.47, ALogP 3.67, HBA 3, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): CC(C)(C)NCC(O)COc1cc(O)c(O)cc1F
InChIKey: JEUSMJOCKAGUHH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonistic activity (beta2- adrenergic) for the percent maximal relaxation of isolated guinea pig trachea
Measurement: EC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 273.3, ALogP 1.36, HBA 5, HBD 4, PSA 81.95, QED 0.61
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIKey: UWKQSNNFCGGAFS-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 586.69, ALogP 4.09, HBA 9, HBD 1, PSA 114.2, QED 0.36
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: HCOFTHTVAIHKKV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 421.47, ALogP 3.65, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12
InChIKey: BMHZAHGTGIZZCT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 449.21, ALogP 2.19, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1
InChIKey: SBPZKNUSQCPAAY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 482.56, ALogP 1.55, HBA 6, HBD 2, PSA 105.17, QED 0.58
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1
InChIKey: UTZKWISWBRTAEP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP450 3A4 isozyme
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 640.75, ALogP 7.04, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1
InChIKey: GCGPDMHRIZLRII-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP450 3A4 isozyme
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 607.2, ALogP 6.67, HBA 6, HBD 0, PSA 58.44, QED 0.13
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCCC2
InChIKey: CZOIKFCTLASDKV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP450 3A4 isozyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 680.81, ALogP 7.61, HBA 6, HBD 0, PSA 58.44, QED 0.08
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(SC)c(=O)nc1SCc1ccc(F)cc1
InChIKey: ZMQFSABOKCOPMT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP450 3A4 isozyme
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 672.81, ALogP 7.45, HBA 7, HBD 0, PSA 58.44, QED 0.08
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCCC2
InChIKey: RVLMCLGUQRGIEP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP450 3A4 isozyme
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 647.26, ALogP 7.24, HBA 6, HBD 0, PSA 58.44, QED 0.11
Compound (SMILES): C1=C(c2ccnnc2)C2CC[C@H](CC1)N2
InChIKey: SAOUDQKVCQGQDK-NUHJPDEHSA-N
Target: Neuronal acetylcholine receptor subunit beta-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity to Nicotinic acetylcholine receptor alpha3-beta4 using +/-[3H]epibatidine as radioligand in pig adrenal gland
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c(C)c1C
InChIKey: WESWMZAUSGJQRC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP450 3A4 isozyme
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 654.77, ALogP 7.35, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(C)cc(=O)nc1SCc1ccc(F)cc1
InChIKey: PZUQQORPORVJNV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP450 3A4 isozyme
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 640.75, ALogP 7.04, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): COCCOCOCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: DPDQSBRVGYFIHD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 477.54, ALogP 2.12, HBA 7, HBD 2, PSA 120.39, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1
InChIKey: PSKXAYSNQRZKIG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.6, ALogP 2.76, HBA 7, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: LFQCQDFQXKNBRD-OCOZRVBESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 433.49, ALogP 4.28, HBA 5, HBD 2, PSA 108.19, QED 0.43
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Br)c(=O)nc1SCc1ccc(F)cc1
InChIKey: SPSIJFFRJLVTRD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP450 3A4 isozyme
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 705.62, ALogP 7.49, HBA 6, HBD 0, PSA 58.44, QED 0.08
Compound (SMILES): CCCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIKey: LYHMZZTVHAMCGN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP450 3A4 isozyme
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 668.8, ALogP 7.68, HBA 6, HBD 0, PSA 58.44, QED 0.07
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cl)c(=O)nc1SCc1ccc(F)cc1
InChIKey: SFPOPEFEUFHEAX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP450 3A4 isozyme
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 661.17, ALogP 7.38, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(=O)O
InChIKey: QIKCPSHYSFYKBM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.46, ALogP 0.32, HBA 6, HBD 3, PSA 134.27, QED 0.54
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: MOVLHCHTKCWLQE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 443.52, ALogP 3.57, HBA 3, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: ZOSFRKHRZHSICA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 459.52, ALogP 3.27, HBA 4, HBD 2, PSA 92.7, QED 0.55