lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N2CCCSC2=NC1(c1ccccc1)c1ccccc1
InChIKey: VUZHNYOEIQDLOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.41, ALogP 3.27, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C1N=C2SCCCCN2C1(c1ccccc1)c1ccccc1
InChIKey: BPOLLSANJOHJRS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.43, ALogP 3.66, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C1N2CCCCSC2=NC1(c1ccccc1)c1ccccc1
InChIKey: PSQJRNBEXJPMGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 322.43, ALogP 3.66, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C1/C(=C/c2ccccc2F)N=C2SCCCN12
InChIKey: XOZIBMDIBNQQDV-FLIBITNWSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 262.31, ALogP 2.5, HBA 3, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2F)N=C2SCCCN12
InChIKey: VWUUFSORVXGKJO-YFHOEESVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.3, ALogP 2.64, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2F)N=C2SCCCN12
InChIKey: GDDXOHJBSCMDQG-WDZFZDKYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 280.3, ALogP 2.64, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc(Br)cc2)N=C2SCCCN12
InChIKey: CDHVKCLNVBLBCF-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.22, ALogP 3.13, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)N=C2SCCCN12
InChIKey: UDQJTBXMJOPUMK-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 2.27, HBA 5, HBD 0, PSA 75.81, QED 0.48
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)N=C2SCCCN12
InChIKey: JZGOUOWBFXUHJO-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 2.27, HBA 5, HBD 0, PSA 75.81, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\N=C3SCCCN3C2=O)cc1
InChIKey: FZDLKXUFIKGEOR-XFXZXTDPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.35, ALogP 2.37, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): O=CN(O)C(Cc1ccc(C(=O)O)cc1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: VZDQUYBTCHUAJS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 539.48, ALogP 4.31, HBA 7, HBD 2, PSA 130.44, QED 0.21
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@H]1CCCO1
InChIKey: QYMSAHRHXPUNSA-MUMRKEEXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 475.44, ALogP 3.55, HBA 7, HBD 1, PSA 102.37, QED 0.34
Compound (SMILES): CC1(C)OC[C@H](CC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: GPQULZGUYNODGJ-FUBQLUNQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 519.49, ALogP 3.91, HBA 8, HBD 1, PSA 111.6, QED 0.29
Compound (SMILES): COc1ccccc1/C=C1\N=C2SCCCN2C1=O
InChIKey: RAWGXWUDNKRGHQ-LUAWRHEFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.35, ALogP 2.37, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\N=C3SCCCN3C2=O)cc1OC
InChIKey: KPWCPPBAOAAQRC-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 2.38, HBA 5, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): COc1cccc(/C=C2\N=C3SCCCN3C2=O)c1OC
InChIKey: BEJABIGGCSYDJF-LUAWRHEFSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 304.37, ALogP 2.38, HBA 5, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\N=C3SCCCN3C2=O)c(OC)c1
InChIKey: VJGBJSCFWTWOIR-WQLSENKSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 2.38, HBA 5, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): CC(C)c1ccc(/C=C2\N=C3SCCCN3C2=O)cc1
InChIKey: ONQXDSAOZGJTQF-UVTDQMKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.4, ALogP 3.49, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CN(C)c1ccc(/C=C2\N=C3SCCCN3C2=O)cc1
InChIKey: NZVVIFOMXVSSOZ-RAXLEYEMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.39, ALogP 2.43, HBA 4, HBD 0, PSA 35.91, QED 0.78
Compound (SMILES): O=C1/C(=C/c2cccc(Oc3ccccc3)c2)N=C2SCCCN12
InChIKey: AFDRRYWYTXYOJI-LGMDPLHJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 4.15, HBA 4, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3)c2)N=C2SCCCN12
InChIKey: WYZZEBCEIWNKCQ-AQTBWJFISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.44, ALogP 3.94, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: XJBQRMOGMULGPP-PDGQHHTCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 384.89, ALogP 4.6, HBA 4, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)N=C2SCCCN12
InChIKey: STEMEZOWSYEKBF-PDGQHHTCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 384.89, ALogP 4.6, HBA 4, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)N=C2SCCCN12
InChIKey: XHZPDJWLDJSJEG-ZDLGFXPLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 419.33, ALogP 5.25, HBA 4, HBD 0, PSA 41.9, QED 0.64
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)N=C2SCCCN12
InChIKey: OFXGLLJUEZXTBC-WQRHYEAKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.33, ALogP 5.25, HBA 4, HBD 0, PSA 41.9, QED 0.64
Compound (SMILES): O=C(Oc1cccc(/C=C2\N=C3SCCCN3C2=O)c1)c1ccccc1
InChIKey: QFKUTMZIJHAEGY-LGMDPLHJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 3.58, HBA 5, HBD 0, PSA 58.97, QED 0.47
Compound (SMILES): O=C(Oc1cccc(/C=C2\N=C3SCCCN3C2=O)c1)c1ccc(Cl)cc1
InChIKey: OJQWPKHJTWYDHA-ATVHPVEESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.87, ALogP 4.24, HBA 5, HBD 0, PSA 58.97, QED 0.44
Compound (SMILES): O=C1/C(=C/C=C/c2ccccc2)N=C2SCCCN12
InChIKey: JUDWZGFRAKZCAL-VEJZVKIUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 2.92, HBA 3, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): O=C1N=C2SCCCN2/C1=C\C=C\c1ccccc1
InChIKey: APRBPPZVNUNKCS-VEJZVKIUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 2.92, HBA 3, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccccc3)cc2)N=C2SCCCCN12
InChIKey: SMXWEELYOFIWGW-JXAWBTAJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.44, ALogP 4.42, HBA 3, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cccc(Oc3ccccc3)c2)N=C2SCCCCN12
InChIKey: MVJJGIOLTJZDSD-JXAWBTAJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 350.44, ALogP 4.55, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3)c2)N=C2SCCCCN12
InChIKey: TYPYKTGWUCNEDE-RGEXLXHISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 364.47, ALogP 4.33, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N=C2SCCCCN12
InChIKey: ZUALWPVGMXNPBN-UYRXBGFRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 398.92, ALogP 4.99, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)N=C2SCCCCN12
InChIKey: DFGYYJBCGOVQHP-UYRXBGFRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 398.92, ALogP 4.99, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)N=C2SCCCCN12
InChIKey: NEHXBXHIBHJACX-UYRXBGFRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 398.92, ALogP 4.99, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)N=C2SCCCCN12
InChIKey: WHWVZMKQQBJZQV-ODLFYWEKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 433.36, ALogP 5.64, HBA 4, HBD 0, PSA 41.9, QED 0.59
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(F)cc3)c2)N=C2SCCCCN12
InChIKey: LTOMIGDXDJJDTE-UYRXBGFRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 382.46, ALogP 4.47, HBA 4, HBD 0, PSA 41.9, QED 0.73
Compound (SMILES): CCOC(=O)COc1cccc(/C=C2\N=C3SCCCCN3C2=O)c1
InChIKey: PHXLKIQQLZJXSP-PTNGSMBKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 360.44, ALogP 2.69, HBA 6, HBD 0, PSA 68.2, QED 0.6
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: OKEQUIXTUXJQNT-SXUGAWPOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 620.67, ALogP 2.36, HBA 11, HBD 7, PSA 203.44, QED 0.04
Compound (SMILES): O=C1/C(=C/c2ccccc2)N=C2SCCCN12
InChIKey: VPVLVCLXJKWFTA-LUAWRHEFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.32, ALogP 2.36, HBA 3, HBD 0, PSA 32.67, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)N=C2SCCCN12
InChIKey: SBWMAEWKXXBSGJ-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.76, ALogP 3.02, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2cccc(Cl)c2)N=C2SCCCN12
InChIKey: GWJYZCALWBDHTL-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.76, ALogP 3.02, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)N=C2SCCCN12
InChIKey: QIOSBVONOYJYHD-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.76, ALogP 3.02, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2cccc(Cl)c2Cl)N=C2SCCCN12
InChIKey: PBHQXZWCGJMABF-YFHOEESVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.21, ALogP 3.67, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2Cl)N=C2SCCCN12
InChIKey: PDVQMRNULGDUHO-WDZFZDKYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 313.21, ALogP 3.67, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2c(Cl)cccc2Cl)N=C2SCCCN12
InChIKey: PCLSYWYZRQXVAJ-XFFZJAGNSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.21, ALogP 3.67, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6cccnc6[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: GBEUKTWTUSPHEE-JWJWXJQQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting analysis
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 479.6, ALogP 4.13, HBA 4, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)cc1
InChIKey: OWIKFVWDGAKKPX-DQRAZIAOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of KAT3A (1319 to 1710) (unknown origin) using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 480.61, ALogP 4.76, HBA 5, HBD 1, PSA 77.92, QED 0.33
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)cc1
InChIKey: JGEHKAUPHMVYIJ-DQRAZIAOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of KAT3A (1319 to 1710) (unknown origin) using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 496.61, ALogP 4.46, HBA 6, HBD 1, PSA 87.15, QED 0.31
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)SC1=S
InChIKey: DBCQXMVNSPRODR-MRCUWXFGSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of KAT3A (1319 to 1710) (unknown origin) using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 511.58, ALogP 4.36, HBA 7, HBD 1, PSA 121.06, QED 0.17
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCC(=O)O)C3=O)c3ccccc32)cc1
InChIKey: BZORUWVCKNDZGZ-VHXPQNKSSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of KAT3A (1319 to 1710) (unknown origin) using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.67, ALogP 5.54, HBA 5, HBD 1, PSA 77.92, QED 0.26
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(C[C@H]4CC[C@H](C(=O)O)CC4)C3=O)c3ccccc32)cc1
InChIKey: NZYLITRIUPOWSY-DIJIUBQYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of KAT3A (1319 to 1710) (unknown origin) using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 506.65, ALogP 5, HBA 5, HBD 1, PSA 77.92, QED 0.45
Compound (SMILES): COc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2c(OC)c1O
InChIKey: HLJNRECMYVCUOE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GST-fused GSK-3beta expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 427.46, ALogP 5.95, HBA 6, HBD 1, PSA 73.95, QED 0.36
Compound (SMILES): CCCNC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: WYMMXVHLOHGELE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GST-fused GSK-3beta expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 346.39, ALogP 4.49, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): NCCNC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: SWNBYQVQSCLRML-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GST-fused GSK-3beta expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 347.37, ALogP 3.04, HBA 5, HBD 3, PSA 101.38, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1ccccc1Cl
InChIKey: QAUDYLIIXRWNOA-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.89, ALogP 2.07, HBA 9, HBD 2, PSA 118.29, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1c(Cl)cccc1Cl
InChIKey: RWBHYJMVXPDSIT-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.34, ALogP 2.72, HBA 9, HBD 2, PSA 118.29, QED 0.38
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: ZLCLZWOSNMUIIO-VABKMULXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using peptide substrate assessed as deacetylase activity
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 585.77, ALogP -0.33, HBA 7, HBD 7, PSA 200.62, QED 0.07
Compound (SMILES): CCCCCCCCCC(=O)OCC(=O)O
InChIKey: OEDYQXWQTVGDCG-UHFFFAOYSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive binding affinity to PAM secreted from human DMS53 cells using (R)-Tyr-(S)-ValGly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 230.3, ALogP 2.75, HBA 3, HBD 1, PSA 63.6, QED 0.46
Compound (SMILES): NC(=O)c1cccc(-c2c(-c3ccccc3)oc(=O)c3c2nn2c(-c4ccccc4)ccnc32)c1
InChIKey: UOFLHEQJZGXBMJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 (unknown origin) transfected in HEK293 cells assessed as forskolin-induced cAMP accumulation pretreated for 30 mins before forskolin challenge by luciferase reporter gene assay
Measurement: EC50 = 11660 nM (pChEMBL 4.929999828338623)
Descriptors: MW 458.48, ALogP 4.94, HBA 6, HBD 1, PSA 103.49, QED 0.4
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C3(C(N)=O)CCOCC3)cc2)CC1
InChIKey: HMPMHACJMYGXPE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in HEK293 cell membrane
Measurement: Ki = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 346.47, ALogP 2.47, HBA 4, HBD 1, PSA 64.79, QED 0.89
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3ccc(F)cc3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: XNCBIIULCUUSQD-NFAWXSAZSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive reversible inhibition of Mycobacterium tuberculosis type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 335.29, ALogP -0.27, HBA 7, HBD 4, PSA 128.7, QED 0.61
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3cccc([N+](=O)[O-])c3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: VCACPDOUGRGMGJ-NFAWXSAZSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive reversible inhibition of Mycobacterium tuberculosis type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 362.3, ALogP -0.5, HBA 9, HBD 4, PSA 171.84, QED 0.41
Compound (SMILES): O=C(O)c1cccc(-n2cc(C3=C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]3O)nn2)c1
InChIKey: CVIDBOLEBIAPKP-IOASZLSFSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive reversible inhibition of Mycobacterium tuberculosis type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 3126 nM (pChEMBL 5.5)
Descriptors: MW 361.31, ALogP -0.71, HBA 8, HBD 5, PSA 166, QED 0.47
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3ccccc3O)nn2)[C@@H](O)[C@H](O)C1
InChIKey: CSQYQQQDOOBJDG-NFAWXSAZSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive reversible inhibition of Mycobacterium tuberculosis type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 333.3, ALogP -0.7, HBA 8, HBD 5, PSA 148.93, QED 0.49
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3cccnc3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: KHTMEUNZXUIIKO-BZPMIXESSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive reversible inhibition of Mycobacterium tuberculosis type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 318.29, ALogP -1.01, HBA 8, HBD 4, PSA 141.59, QED 0.56
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(Cc3ccco3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: NYWTZVOKGDKDQA-BZPMIXESSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive reversible inhibition of Mycobacterium tuberculosis type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 2122 nM (pChEMBL 5.670000076293945)
Descriptors: MW 321.29, ALogP -0.76, HBA 8, HBD 4, PSA 141.84, QED 0.58
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(Cc3cccs3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: SELLXOCFSLUGHF-BZPMIXESSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive reversible inhibition of Mycobacterium tuberculosis type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 1579 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.36, ALogP -0.29, HBA 8, HBD 4, PSA 128.7, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIKey: ROFMCPHQNWGXGE-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62868
Assay: Inhibition of ROCK2-mediated myosin light chain bis-phosphorylation in rat A7r5 cells after 1 hr by TO-PRO-3 iodide staining-based assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 436.51, ALogP 3.22, HBA 6, HBD 2, PSA 88.71, QED 0.56
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIKey: ROFMCPHQNWGXGE-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62868
Assay: Inhibition of ROCK2-mediated myosin light chain bis-phosphorylation in rat A7r5 cells after 1 hr by TO-PRO-3 iodide staining-based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 436.51, ALogP 3.22, HBA 6, HBD 2, PSA 88.71, QED 0.56
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN1CCCC1)CO2
InChIKey: KJLWLVXGLALEPO-FQEVSTJZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62868
Assay: Inhibition of ROCK2-mediated myosin light chain bis-phosphorylation in rat A7r5 cells after 1 hr by TO-PRO-3 iodide staining-based assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 462.55, ALogP 3.75, HBA 6, HBD 2, PSA 88.71, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN1CCCC1)CO2
InChIKey: KJLWLVXGLALEPO-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62868
Assay: Inhibition of ROCK2-mediated myosin light chain bis-phosphorylation in rat A7r5 cells after 1 hr by TO-PRO-3 iodide staining-based assay
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 462.55, ALogP 3.75, HBA 6, HBD 2, PSA 88.71, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@@H]1CCN(C)C1)CO2
InChIKey: OZBHPAKTNOSDFP-GHTZIAJQSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62868
Assay: Inhibition of ROCK2-mediated myosin light chain bis-phosphorylation in rat A7r5 cells after 1 hr by TO-PRO-3 iodide staining-based assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 448.52, ALogP 3.36, HBA 6, HBD 2, PSA 88.71, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@@H]1CCN(C)C1)CO2
InChIKey: OZBHPAKTNOSDFP-WIYYLYMNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62868
Assay: Inhibition of ROCK2-mediated myosin light chain bis-phosphorylation in rat A7r5 cells after 1 hr by TO-PRO-3 iodide staining-based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 448.52, ALogP 3.36, HBA 6, HBD 2, PSA 88.71, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@H]1CCN(C)C1)CO2
InChIKey: OZBHPAKTNOSDFP-RXVVDRJESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62868
Assay: Inhibition of ROCK2-mediated myosin light chain bis-phosphorylation in rat A7r5 cells after 1 hr by TO-PRO-3 iodide staining-based assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 448.52, ALogP 3.36, HBA 6, HBD 2, PSA 88.71, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCCO)CO2
InChIKey: YHIPVWFQESXDIE-KRWDZBQOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62868
Assay: Inhibition of ROCK2-mediated myosin light chain bis-phosphorylation in rat A7r5 cells after 1 hr by TO-PRO-3 iodide staining-based assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 423.47, ALogP 3.04, HBA 6, HBD 3, PSA 105.7, QED 0.48
Compound (SMILES): COCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: BJIOETDXHXZDRQ-LEAFIULHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 1132 nM (pChEMBL 5.949999809265137)
Descriptors: MW 506.6, ALogP 3.27, HBA 7, HBD 3, PSA 127.01, QED 0.28
Compound (SMILES): COCCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OKHKINWJYOOKOF-GGXMVOPNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 520.63, ALogP 3.31, HBA 7, HBD 3, PSA 127.01, QED 0.26
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1F
InChIKey: SMRSZRSSKKXFOC-YVMONPNESA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 198.22, ALogP 2.18, HBA 2, HBD 2, PSA 37.3, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1Cl
InChIKey: MDRWHBKNJMNZNG-YVMONPNESA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 214.67, ALogP 2.7, HBA 2, HBD 2, PSA 37.3, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1Br
InChIKey: PCICPQGMOUITDE-YVMONPNESA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 259.12, ALogP 2.8, HBA 2, HBD 2, PSA 37.3, QED 0.63
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1I
InChIKey: CHAIXYFEVWTZNM-YVMONPNESA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.12, ALogP 2.65, HBA 2, HBD 2, PSA 37.3, QED 0.5
Compound (SMILES): O=C(O)/C(S)=C/c1ccc(F)cc1
InChIKey: IBSBBUUSPOCCFV-YVMONPNESA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 198.22, ALogP 2.18, HBA 2, HBD 2, PSA 37.3, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1ccc(Br)cc1
InChIKey: QXTGSYHLHVXDPD-YVMONPNESA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 259.12, ALogP 2.8, HBA 2, HBD 2, PSA 37.3, QED 0.63
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2ccc(F)cc12
InChIKey: HWMQHECFXSVZGN-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using SLLVY-AMC as substrate after 60 mins
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 237.25, ALogP 2.66, HBA 2, HBD 3, PSA 53.09, QED 0.56
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O
InChIKey: ZBKNPKITENESSB-YUMQZZPRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE-1 using Abz-Gly-p-nitro-Phe-Pro-OH as substrate preincubated for 10 mins followed by substrate addition measured after 17 hrs by spectrophotometric analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 261.27, ALogP -0.31, HBA 4, HBD 4, PSA 123.93, QED 0.47
Compound (SMILES): CC(C)C[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: PBKZFAANHLYJOZ-YUMQZZPRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE-1 using Abz-Gly-p-nitro-Phe-Pro-OH as substrate preincubated for 10 mins followed by substrate addition measured after 17 hrs by spectrophotometric analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 261.27, ALogP -0.31, HBA 4, HBD 4, PSA 123.93, QED 0.47
Compound (SMILES): CC(C)C[C@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: PBKZFAANHLYJOZ-SFYZADRCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE-1 using Abz-Gly-p-nitro-Phe-Pro-OH as substrate preincubated for 10 mins followed by substrate addition measured after 17 hrs by spectrophotometric analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 261.27, ALogP -0.31, HBA 4, HBD 4, PSA 123.93, QED 0.47
Compound (SMILES): O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(O)noc2c1
InChIKey: DALCQQSLNPLQFZ-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Substrate inhibition of human UGT1A1-mediated T-5224 acyl O-glucuronide formation after 10 to 60 mins in presence of UDP-glucuronic acid by HPLC method
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 517.53, ALogP 5.39, HBA 8, HBD 3, PSA 139.32, QED 0.24
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: IYAYHZZWYNXHEQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of sirtuin 2 (unknown origin)
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.36, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(N5Cc6ccccc6C5)nc4c3)ccc21
InChIKey: JSDIANPKQMJBEW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 365.44, ALogP 5.51, HBA 4, HBD 0, PSA 34.2, QED 0.41
Compound (SMILES): COc1cc2ccccc2nc1COc1ccc(-c2c(-c3ccncc3)cnn2C)cc1
InChIKey: LNSQBMKWXGWPJW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1cc(COc2ccc(-c3c(-c4ccncc4)cnn3C)cc2)nc2ccccc12
InChIKey: XSKPTAUZCSEXAS-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1ccc2nc(COc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)ccc2c1
InChIKey: PIPWLEHQKVJFAH-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)CCCCCCC(=O)NO)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: IBHGRWMRNZCZPS-OXJNMPFZSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 22910 nM (pChEMBL 4.639999866485596)
Descriptors: MW 476.57, ALogP 3.79, HBA 6, HBD 4, PSA 137.07, QED 0.23
Compound (SMILES): CC(=O)N1c2ccc(-c3ccccc3)cc2[C@H](NC(=O)CCCCCCC(=O)NO)C[C@@H]1C
InChIKey: YTZHQPHGROTYTO-FDDCHVKYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.57, ALogP 4.5, HBA 4, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)CCCCCCC(=O)NO)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: SUNGCKMWYWAHPK-FDDCHVKYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 466.58, ALogP 4.77, HBA 5, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc(/C=C3\N=C4SCCCCN4C3=O)c2)cc1
InChIKey: OKBNPTSVHSNLFJ-RGEXLXHISA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 4.28, HBA 5, HBD 0, PSA 58.97, QED 0.44
Compound (SMILES): C/C(=C1/N=C2SCCCCN2C1=O)c1ccccc1
InChIKey: UYWAGFKSGKWYLC-QBFSEMIESA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.37, ALogP 3.14, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1N=C2SCCN2C1(c1ccccc1)c1ccccc1
InChIKey: LWGYIMDRVXONEN-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.38, ALogP 2.88, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): CCOC(=O)C1CN2C(=NC(=O)C2(c2ccccc2)c2ccccc2)S1
InChIKey: LLWVWQYDADULBL-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 2.81, HBA 5, HBD 0, PSA 58.97, QED 0.78
Compound (SMILES): O=C1N2CCSC2=NC1(c1ccccc1)c1ccccc1
InChIKey: FYIWQGOPDHFVJD-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.38, ALogP 2.88, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): CCOC(=O)C1CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2S1
InChIKey: SVVQSGWDHBABGN-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 2.81, HBA 5, HBD 0, PSA 58.97, QED 0.78
Compound (SMILES): O=C1N=C2SCCCN2C1(c1ccccc1)c1ccccc1
InChIKey: ZFEOUZINYPNLSJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.41, ALogP 3.27, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C1N2CCCSC2=NC1(c1ccccc1)c1ccccc1
InChIKey: VUZHNYOEIQDLOI-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.41, ALogP 3.27, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C1N=C2SCCCCN2C1(c1ccccc1)c1ccccc1
InChIKey: BPOLLSANJOHJRS-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.43, ALogP 3.66, HBA 3, HBD 0, PSA 32.67, QED 0.85