lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at DRD2 (unknown origin)
Measurement: IC50 = 12.98 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.22, ALogP 1.66, HBA 6, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase in presence of Escherichia coli type 1 NfsB nitroreductase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 275.22, ALogP 1.66, HBA 6, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 275.22, ALogP 1.66, HBA 6, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold in presence of NfsB nitroreductase
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 275.22, ALogP 1.66, HBA 6, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P51787
Assay: Inhibition of human KCNQ1/KCNE1 expressed in HEK293 cells assessed as decrease in current amplitude at +40 mV by whole cell patch clamp method
Measurement: IC50 = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2c(Cl)cccc21
InChIKey: MIAQTWNDRFRVOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 339.7, ALogP 4.09, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIKey: BGEGWFXBJCLXQF-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 319.28, ALogP 3.74, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1c(CNCCC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LAKGACVFDNZCGM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.81, ALogP 6.94, HBA 3, HBD 1, PSA 29.85, QED 0.41
Compound (SMILES): Cc1c(CNC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YMZZWHSQURMSOE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.83, ALogP 7.23, HBA 3, HBD 1, PSA 29.85, QED 0.45
Compound (SMILES): Cc1c(CN(C)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NTBRKSXVJYORIA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.85, ALogP 7.57, HBA 3, HBD 0, PSA 21.06, QED 0.39
Compound (SMILES): Cc1c(CN(C(C)C)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OEBWHDOAVPZPLA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.91, ALogP 8.35, HBA 3, HBD 0, PSA 21.06, QED 0.35
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)CCc4ccccc4)ccc3CC[C@H]2O)cc1
InChIKey: ZCLQWQPABNKSOR-XNMGPUDCSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.61, ALogP 4.15, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(S(N)(=O)=O)CC2
InChIKey: ITRRXDRKBBXWKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 382.87, ALogP 2.51, HBA 4, HBD 1, PSA 81.86, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(C#N)cc1)N(S(N)(=O)=O)CC2
InChIKey: QZYNHLXQRYLTKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 373.43, ALogP 1.73, HBA 5, HBD 1, PSA 105.65, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(S(N)(=O)=O)CC2
InChIKey: VGDQXHGPCZIYJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.41, ALogP 1.99, HBA 4, HBD 1, PSA 81.86, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(N)(=O)=O)CC2
InChIKey: WEEXCXWHPJKSLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 362.45, ALogP 2.16, HBA 4, HBD 1, PSA 81.86, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(S(N)(=O)=O)CC2
InChIKey: GRCLVIQEAYEYKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 393.42, ALogP 1.76, HBA 6, HBD 1, PSA 125, QED 0.61
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O
InChIKey: NSUAESZFZHYVHU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.52, ALogP 4.87, HBA 6, HBD 2, PSA 98.12, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccsc4)cc3)cc2n(CCC)c1=O
InChIKey: ZJTIXYQQMNXUGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.56, ALogP 4.79, HBA 7, HBD 2, PSA 98.12, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4cccs4)cc3)cc2n(CCC)c1=O
InChIKey: ZIVCMLMRRUTDPN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.56, ALogP 4.79, HBA 7, HBD 2, PSA 98.12, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4cnccn4)cc3)cc2n(CCC)c1=O
InChIKey: FBWGREMSYFZWFR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 462.51, ALogP 3.52, HBA 8, HBD 2, PSA 123.9, QED 0.41
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4ccccc4n3)CC2)c1
InChIKey: AHMDYOOHWSZVAL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 413.49, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ccc4ccccc4c3)CC2)c1
InChIKey: HUCGJYGDVDVDCC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.51, ALogP 4.08, HBA 5, HBD 0, PSA 54.26, QED 0.51
Compound (SMILES): O=C(C1CCCCC1)N1CCCN(c2ncc3ccccc3n2)CC1
InChIKey: HRNIMASBEJIPGA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 338.46, ALogP 3.25, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): CC(C)c1onc(COc2ccccc2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: NYXNFYNPGCHENS-VAWYXSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 503.98, ALogP 7.48, HBA 5, HBD 1, PSA 81.79, QED 0.23
Compound (SMILES): CC(C)c1onc(COc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: XFGLUCKZHKFRKG-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 572.87, ALogP 8.78, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(C)c1onc(CNc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: FIEQTERVDPPZLJ-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 571.89, ALogP 8.82, HBA 5, HBD 2, PSA 84.59, QED 0.19
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1
InChIKey: KRZYPYCEMGWWDP-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.43, ALogP 3.57, HBA 7, HBD 2, PSA 111.86, QED 0.46
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nc(-c3ccccc3)no2)c1
InChIKey: QUNLUZWDNSOFBR-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.43, ALogP 3.57, HBA 7, HBD 2, PSA 111.86, QED 0.46
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(Cc3ccccc3)o2)c1
InChIKey: FWHVTNJWBDQSLT-AWEZNQCLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 470.46, ALogP 3.5, HBA 7, HBD 2, PSA 111.86, QED 0.43
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccncc3)o2)c1
InChIKey: GLQIIZNGIBNKAJ-LBPRGKRZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 457.42, ALogP 2.97, HBA 8, HBD 2, PSA 124.75, QED 0.46
Compound (SMILES): COCCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: WGLNCZMKYLRKRK-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 540.66, ALogP 3.43, HBA 8, HBD 2, PSA 131.47, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: VJHXJEDXSPNSEK-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 480.61, ALogP 3.71, HBA 6, HBD 2, PSA 113.01, QED 0.62
Compound (SMILES): CC(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)C(=O)O)CC1
InChIKey: SMAMMQUTTZLMCT-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 534.58, ALogP 4.42, HBA 6, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC)CC3)s2)cc1
InChIKey: DRZVRHXLLPGGIL-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 482.58, ALogP 3.02, HBA 7, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)N[C@H]1CCCCNC1=O
InChIKey: ZFZLJMLRYQQQJX-KRWDZBQOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 338.54, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)N[C@@H]1CCCCNC1=O
InChIKey: ZFZLJMLRYQQQJX-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 338.54, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): C=C[C@@](O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F
InChIKey: HEDZSNUSVHSSQI-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 311.09, ALogP 3.81, HBA 2, HBD 2, PSA 48.91, QED 0.83
Compound (SMILES): CN(C)C1CC(C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: YNYAUBNZRZVNLX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 293.37, ALogP 2.4, HBA 5, HBD 2, PSA 78.64, QED 0.66
Compound (SMILES): C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: HWLLYFXDDGGHOE-BCSUUIJWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.31, ALogP 3.83, HBA 3, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: UZGYTPRTNNUMIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.25, ALogP 4.33, HBA 3, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2Cl)c2ccc(OC(F)(F)F)cc21
InChIKey: TWPKESUBTHRMAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.7, ALogP 3.97, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Cc1c(CN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: TZNGAHHNPRTWAF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 434.8, ALogP 6.79, HBA 3, HBD 0, PSA 21.06, QED 0.45
Compound (SMILES): Cc1c(CNC2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AFZGUFJUAJQREI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.8, ALogP 6.84, HBA 3, HBD 1, PSA 29.85, QED 0.48
Compound (SMILES): Cc1c(CNC2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccn1
InChIKey: ZFJHTWJZEUHABA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.34, ALogP 5.58, HBA 4, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): Cc1c(CNC2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1cccnc1
InChIKey: ZISZDFROUCQXSA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 401.34, ALogP 5.58, HBA 4, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): Cc1c(CNC2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccncc1
InChIKey: QZZUCTNRIBFCHE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.34, ALogP 5.58, HBA 4, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): Cc1ccc(-c2c(C)c(CNC3CCCC3)nn2-c2ncc(Cl)cc2Cl)cn1
InChIKey: ALMZVCUSOYGRHT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 416.36, ALogP 5.29, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Cc1ccc(-c2c(C)c(CNC3CCCC3F)nn2-c2ncccc2Cl)cn1
InChIKey: YPPWGAAMPXLSEU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 399.9, ALogP 4.58, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Cc1ccc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2-c2ncccc2Cl)cn1
InChIKey: BUSSQQRPMMHCBN-SJORKVTESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 399.9, ALogP 4.58, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Cc1ccc(-c2c(C)c(CNC3CCC(F)(F)C3)nn2-c2ncccc2Cl)cn1
InChIKey: DMJMZMXUINSYIJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 417.89, ALogP 4.88, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Cc1ncc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2Cl)cc1F
InChIKey: VMGWUSHQPDSHSZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 399.9, ALogP 4.77, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)/C=C/c4ccccc4)ccc3CC[C@H]2O)cc1
InChIKey: HEMHZDPUDUWVNX-NLPJETGWSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.6, ALogP 4.23, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)C#Cc4ccccc4)ccc3CC[C@H]2O)cc1
InChIKey: XQZWRDMXZACZMB-XNMGPUDCSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 474.58, ALogP 3.57, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)[C@H]4C[C@@H]4c4ccccc4)ccc3CC[C@H]2O)cc1
InChIKey: RNSWCYRMELRPHU-INVSNAKLSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 490.63, ALogP 4.32, HBA 4, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)OCc4ccccc4)ccc3CC[C@H]2O)cc1
InChIKey: NCYOTRLUVVIBFO-JWQCQUIFSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 480.59, ALogP 4.32, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)N(S(N)(=O)=O)CC2
InChIKey: YWUXDDWSEKTAKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 393.42, ALogP 1.76, HBA 6, HBD 1, PSA 125, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc(N)c1)N(S(N)(=O)=O)CC2
InChIKey: QGMOEZSXVNPSJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 363.44, ALogP 1.44, HBA 5, HBD 2, PSA 107.88, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(N)cc1)N(S(N)(=O)=O)CC2
InChIKey: LRJPUNGMUDNTMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 363.44, ALogP 1.44, HBA 5, HBD 2, PSA 107.88, QED 0.8
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccon4)cc3)cc2n(CCC)c1=O
InChIKey: LXNNIFUVBOKDQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 451.48, ALogP 3.72, HBA 8, HBD 2, PSA 124.15, QED 0.42
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4cc[nH]n4)cc3)cc2n(CCC)c1=O
InChIKey: CEGVPHFDDXVRAO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 450.5, ALogP 3.45, HBA 7, HBD 3, PSA 126.8, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: VDNHKEMALVLRBM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 529.64, ALogP 4.44, HBA 7, HBD 1, PSA 92.57, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: SSIOBYFRODJHEE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 564.09, ALogP 5.09, HBA 7, HBD 1, PSA 92.57, QED 0.32
Compound (SMILES): O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIKey: TZRXHJWUDPFEEY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.14, ALogP -1.19, HBA 12, HBD 0, PSA 209.48, QED 0.31
Compound (SMILES): Cc1ccc(-n2nccn2)c(CN2CCCN(c3ncc4ccccc4n3)CC2)c1
InChIKey: MBKVGBNMRHFEES-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 399.5, ALogP 3.23, HBA 7, HBD 0, PSA 62.97, QED 0.53
Compound (SMILES): C=CCCCc1ccc2cc(N3CCCN(C(=O)c4cc(CC=C)ccc4-n4nccn4)CC3)ccc2c1
InChIKey: ICNLTYPKWZKTMW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 505.67, ALogP 6.01, HBA 5, HBD 0, PSA 54.26, QED 0.21
Compound (SMILES): O=C1c2cc(ccc2-n2nccn2)CCCCc2ccc3cc(ccc3c2)N2CCCN1CC2
InChIKey: SZUIDOQANHQPGL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 451.57, ALogP 4.65, HBA 5, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): CC(C)c1onc(CNc2c(Cl)cncc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: AYBHGBNYWWOHIR-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 572.88, ALogP 8.21, HBA 6, HBD 2, PSA 97.48, QED 0.18
Compound (SMILES): CC(C)c1onc(CSc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: NAIHAYGSHRTGKM-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 588.94, ALogP 9.5, HBA 5, HBD 1, PSA 72.56, QED 0.15
Compound (SMILES): CC(C)c1onc(C[S+]([O-])c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: QMDSMBFIKFKGBD-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 604.94, ALogP 8.51, HBA 5, HBD 1, PSA 95.62, QED 0.14
Compound (SMILES): Fc1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: KYZMNBAEVQEYRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 269.28, ALogP 2.5, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): COc1ccccc1-c1nnc2ccc(NC3CC3)nn12
InChIKey: PWPZNYSCMMGMKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 281.32, ALogP 2.37, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): COc1ccccc1-c1nnc(-c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)o1
InChIKey: JPNQHZQWMSMCHP-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 486.45, ALogP 3.58, HBA 8, HBD 2, PSA 121.09, QED 0.41
Compound (SMILES): COc1cccc(-c2nnc(-c3cc(C(F)(F)F)nn3-c3cccc(CNC(=O)[C@H](C)N)c3)o2)c1
InChIKey: WPRIRISKDLZIEU-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.45, ALogP 3.58, HBA 8, HBD 2, PSA 121.09, QED 0.41
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3Cl)o2)c1
InChIKey: YJJLUDGRBLUWTF-LBPRGKRZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.87, ALogP 4.22, HBA 7, HBD 2, PSA 111.86, QED 0.42
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccc4ncsc34)o2)c1
InChIKey: KODBDIFHMBDFOH-LBPRGKRZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.51, ALogP 4.18, HBA 9, HBD 2, PSA 124.75, QED 0.35
Compound (SMILES): CCOC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: VOHDRNMYQAWLKL-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.61, ALogP 3.41, HBA 7, HBD 2, PSA 122.24, QED 0.55
Compound (SMILES): CCCOC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: IGDBRYFDPWPBAI-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 510.63, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): CCCCOC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: KLPSRFNMJRNHAH-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.66, ALogP 4.19, HBA 7, HBD 2, PSA 122.24, QED 0.42
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OCC(C)C)CC3)s2)cc1
InChIKey: VZIBNJOTVVYOSZ-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 524.66, ALogP 4.05, HBA 7, HBD 2, PSA 122.24, QED 0.48
Compound (SMILES): CC(C)CCC(C)(C)C(=O)N[C@H]1CCCCNC1=O
InChIKey: JTDHTPHSOYHSQH-LBPRGKRZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 268.4, ALogP 2.23, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CC(C)=CCC(C)(C)C(=O)N[C@H]1CCCCNC1=O
InChIKey: KDRJMWXDCQXBDT-LBPRGKRZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 266.38, ALogP 2.15, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): CCCC(C)(C)C(=O)N[C@H]1CCCCNC1=O
InChIKey: BSKBSIQSUHKBFE-JTQLQIEISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 240.35, ALogP 1.6, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): C=CCC(C)(C)C(=O)N[C@H]1CCCCNC1=O
InChIKey: BHNKAEBFBDYXLD-JTQLQIEISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 1 nM (pChEMBL 9)
Descriptors: MW 238.33, ALogP 1.37, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CCCCCCCCCCC(C)C(=O)N[C@H]1CCCCNC1=O
InChIKey: LCKNKTARBAYCCV-DJNXLDHESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 324.51, ALogP 3.94, HBA 2, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): CCCCCC1CCC(C(=O)N[C@H]2CCCCNC2=O)CC1
InChIKey: UUBCQUPUXRJOGZ-GPANFISMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.47, ALogP 3.16, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCCCCCCCC/C=C(\C)C(=O)N[C@H]1CCCCNC1=O
InChIKey: CZMHFYKCZQFKHU-MAUBAPBLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 10 nM (pChEMBL 8)
Descriptors: MW 322.49, ALogP 3.86, HBA 2, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): NC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1
InChIKey: QMGMALTZHHCWGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 315.35, ALogP 1.58, HBA 3, HBD 3, PSA 119.04, QED 0.68
Compound (SMILES): Cc1ncc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2-c2ncccc2Cl)cc1F
InChIKey: CTNODSDKBPJKAA-CVEARBPZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 417.89, ALogP 4.72, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2cccc3[nH]ccc23)cc1OC
InChIKey: ALLMHFJXFWBPDH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.41, ALogP 4.86, HBA 5, HBD 2, PSA 82.96, QED 0.52
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2cccc3cc[nH]c23)cc1OC
InChIKey: KIVCDAJCNFMMGV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 370.41, ALogP 4.86, HBA 5, HBD 2, PSA 82.96, QED 0.52
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2OC)cc1OC
InChIKey: DMTWTBBJQAQFID-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 400.44, ALogP 4.87, HBA 6, HBD 2, PSA 92.19, QED 0.48
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2F)cc1OC
InChIKey: MEAHLUNWZGONEH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 388.4, ALogP 5, HBA 5, HBD 2, PSA 82.96, QED 0.5
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3c(ccn3C)c2C)cc1OC
InChIKey: JSYNGGRTKCWJMF-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.47, ALogP 5.18, HBA 6, HBD 1, PSA 72.1, QED 0.5
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccccc2)ccc2[nH]ccc12
InChIKey: BVCPWHHJIAYYTM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 324.39, ALogP 5.15, HBA 3, HBD 2, PSA 64.5, QED 0.55
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
InChIKey: OHQBRPBJOMAGLO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 354.41, ALogP 5.16, HBA 4, HBD 2, PSA 73.73, QED 0.53
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)NCc4ccccc4)ccc3CC[C@H]2O)cc1
InChIKey: RJCHCZQQISICMP-JWQCQUIFSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 479.6, ALogP 3.9, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@H]2CCCc3ccc(NC(=O)c4cccc(OC)c4)cc32)cc1
InChIKey: PDUOREOUAWVKEQ-VWLOTQADSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 464.59, ALogP 4.87, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@H]2CCCc3ccc(NC(=O)CCc4ccccc4)cc32)cc1
InChIKey: WUQDLGWMBOEDCD-SANMLTNESA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 462.62, ALogP 5.18, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)CCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: UZKMHYWIHBVULY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.52, ALogP 3.74, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)CCc2ccccc2)cc1F
InChIKey: CKKPRLLMHDAIGS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 2.45, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: JAKXALAHCLXZAI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 547.63, ALogP 4.58, HBA 7, HBD 1, PSA 92.57, QED 0.35