lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc(OC[C@H]3CCCCN3)cc2)cc1
InChIKey: MFZMQTXBPSJJSE-OAHLLOKOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 351.37, ALogP 5.02, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): Fc1ccc(Oc2ccc(OC[C@@H]3CCCCN3)cc2)cc1
InChIKey: SHFDEFVZLYQBBC-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 301.36, ALogP 4.14, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): Clc1ccc(Oc2ccc(OC[C@@H]3CCCCN3)cc2)cc1
InChIKey: VDDNNPXCPZYIDH-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 317.82, ALogP 4.65, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): COc1cc(NCc2ccccc2)c2ncn(Cc3ccccc3)c2c1
InChIKey: LGTPPQUVUKTIPV-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 343.43, ALogP 4.71, HBA 4, HBD 1, PSA 39.08, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCOc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ITJUOAWJGNAQEG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.49, ALogP 4.01, HBA 8, HBD 1, PSA 117, QED 0.25
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(-c3ccccc3)cc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: CTZLYJWPYGMMPN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 498.54, ALogP 5.41, HBA 7, HBD 1, PSA 107.77, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: MIJWCYKANKKZTR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 526.59, ALogP 5.77, HBA 7, HBD 1, PSA 107.77, QED 0.21
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC23CC4CC(C)(CC(C)(C4)C2)C3)C1c1cccc([N+](=O)[O-])c1
InChIKey: YPFDGVBHVPSTMI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 508.62, ALogP 5.54, HBA 7, HBD 1, PSA 107.77, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1)C2=O
InChIKey: OBFNEZPGJGVGGN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 479.67, ALogP 7.65, HBA 4, HBD 1, PSA 83.13, QED 0.14
Compound (SMILES): O=C(O)CCCN1CCCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: LHVWRDUSOBRVEA-SFHVURJKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.91, ALogP 5.23, HBA 4, HBD 1, PSA 59, QED 0.62
Compound (SMILES): O=C(O)CCCN1CCCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: LHVWRDUSOBRVEA-GOSISDBHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.91, ALogP 5.23, HBA 4, HBD 1, PSA 59, QED 0.62
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QROQOVCVQLXMAB-ARFHVFGLSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Ureaplasma parvum serovar 3 (strain ATCC 700970)
UniProt: Q9PPP5
Assay: Inhibition of Ureaplasma parvum thymidine kinase by liquid scintillation counting
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 387.37, ALogP 0.76, HBA 8, HBD 2, PSA 115.03, QED 0.68
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O
InChIKey: SMNCEXHPBATBIT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at FLAG-tagged human BLT1 receptor expressed in HEK293 cells assessed as inhibition of LTB4-stimulated calcium mobilization preincubated for 10 mins before LTB4 challenge
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 580.72, ALogP 8.46, HBA 4, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)c1CCC(=O)O
InChIKey: HCBQJHASLYAXLH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 582.7, ALogP 7.25, HBA 6, HBD 2, PSA 118.84, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)O
InChIKey: IQMZIBZJCFEUSM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at FLAG-tagged human BLT1 receptor expressed in HEK293 cells assessed as inhibition of LTB4-stimulated calcium mobilization preincubated for 10 mins before LTB4 challenge
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 581.71, ALogP 7.86, HBA 5, HBD 2, PSA 105.95, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: SRPFDFNVILUDAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 fluorescence method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 630.76, ALogP 8.25, HBA 7, HBD 2, PSA 111.52, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: NMNJWRKGTYNGSA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at FLAG-tagged human BLT1 receptor expressed in HEK293 cells assessed as inhibition of LTB4-stimulated calcium mobilization preincubated for 10 mins before LTB4 challenge
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccccc3F)c2)c1CCC(=O)O
InChIKey: WMYNTTGGSSIVHK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 fluorescence method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)O
InChIKey: WGCJJIBXHZNEPP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.39, ALogP 3.15, HBA 4, HBD 1, PSA 84.64, QED 0.77
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(N)=O
InChIKey: YRDDIJIKMMSBNF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 398.41, ALogP 2.55, HBA 4, HBD 1, PSA 90.43, QED 0.77
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCNC(N)=O
InChIKey: NMUNEMBHFZAION-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.43, ALogP 2.35, HBA 4, HBD 2, PSA 102.46, QED 0.57
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCNS(N)(=O)=O
InChIKey: DNOXQXMQZDSJQU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 449.48, ALogP 1.47, HBA 5, HBD 2, PSA 119.53, QED 0.5
Compound (SMILES): CSc1ccc(O[C@H]2C[C@@H](C(=O)N3CCCN(C4CCC4)CC3)N(C(C)=O)C2)cc1
InChIKey: GNICZGVXXCYLIS-UNMCSNQZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 431.6, ALogP 2.86, HBA 5, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): N#Cc1ccc(O[C@H]2CN[C@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIKey: DCLRBWCBZZADCC-UXHICEINSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.48, ALogP 1.75, HBA 5, HBD 1, PSA 68.6, QED 0.88
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(F)c1F
InChIKey: WRBBFLKWSHWICI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.38, ALogP 3.33, HBA 5, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(F)cc1F
InChIKey: KPTCTXLORINMFQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 365.38, ALogP 3.33, HBA 5, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CC1=C(C#N)C(c2cccc(F)c2F)C(C#N)=C(C)N1
InChIKey: KXVDCPPOSPZQSC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 271.27, ALogP 3.25, HBA 3, HBD 1, PSA 59.61, QED 0.85
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1SC
InChIKey: WGEUTJOZQQYHFF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 347.44, ALogP 2.99, HBA 6, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1SC
InChIKey: XFQQDSBPVOHQAT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.49, ALogP 3.77, HBA 6, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O
InChIKey: ZTKZZRIVAYGFSF-YQDYMHCHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 468.68, ALogP 6.93, HBA 3, HBD 1, PSA 71.44, QED 0.44
Compound (SMILES): CC1(C)c2ccc(NC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O]
InChIKey: BJSBFRGJDVEFKI-UNZAHYKDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.51, ALogP 1, HBA 10, HBD 5, PSA 147.3, QED 0.46
Compound (SMILES): CC1(C)NC(C)(C)c2cc(NC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc21
InChIKey: HRXAFROOQYQSCE-UNZAHYKDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 0.94, HBA 10, HBD 6, PSA 136.19, QED 0.41
Compound (SMILES): CC1(C)c2ccc(CNC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O]
InChIKey: JMGSSIAPORGMMB-IWRBAUHTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.54, ALogP 0.68, HBA 10, HBD 5, PSA 147.3, QED 0.43
Compound (SMILES): CC1(C)CC(NC2NC=Nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(C)(C)N1[O]
InChIKey: GOLPTRLLAZQUIY-CMBQYPFVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.49, ALogP -0.29, HBA 10, HBD 5, PSA 147.3, QED 0.44
Compound (SMILES): c1cc(-c2ccc(Oc3ccc(OC[C@@H]4CCCCN4)cc3)cc2)cs1
InChIKey: GLLLFAXFNZDBAF-IBGZPJMESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 365.5, ALogP 5.73, HBA 4, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): O=C(O)CCCN1CCCC[C@@H]1COc1ccc(Cc2ccc(-c3ccsc3)cc2)cc1
InChIKey: FQHGCKUMBBZBFX-RUZDIDTESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.62, ALogP 6.1, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: GFNXJYIZHWPOMA-ZSECNADVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1 at free enzyme state
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1141.31
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: IKGKAFZGBWHFKI-QLUXGVAESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1 at free enzyme state
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1141.31
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: MBJDXKFGFVRQIV-GZBYFAPJSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1 at free enzyme state
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1125.31
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)CC)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: LPHWHWVLCPLJNB-CDEDCQMVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1 at free enzyme state
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1143.32
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)CC)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: QXWVOZZGDXJMHK-CYOJANFESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1 at free enzyme state
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1127.33
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)CC)[C@]2(CO)[C@H](O)[C@H](C)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: CODLSAUAUYVHDY-YGWHKNMBSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1 at free enzyme state
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1157.35
Compound (SMILES): O=c1c2ccccc2nc2n1-c1ccccc1/C2=N\O
InChIKey: PMNWPSRSXHKOQI-GHRIWEEISA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to human full-length JNK2 (M1 to Q382 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 263.26, ALogP 1.93, HBA 5, HBD 1, PSA 67.48, QED 0.39
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCS(N)(=O)=O
InChIKey: MLNAKMJELBHZJF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.47, ALogP 1.97, HBA 5, HBD 1, PSA 107.5, QED 0.71
Compound (SMILES): CNS(=O)(=O)CCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIKey: AGSCTHMUNVWIEG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 448.49, ALogP 2.23, HBA 5, HBD 1, PSA 93.51, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)CCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIKey: YFLHNDQJLWMBSQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 462.52, ALogP 2.57, HBA 5, HBD 0, PSA 84.72, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1(C)c1ccccc1
InChIKey: WOHODXNRSQZGQW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 343.42, ALogP 3.22, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZYQOLGCHSLBXFG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 344.32, ALogP 1.93, HBA 7, HBD 1, PSA 107.77, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)OC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: BUFGEPZFPXRKLU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 375.38, ALogP 3.38, HBA 7, HBD 0, PSA 104.97, QED 0.43
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc2ccccc2c1
InChIKey: UYPDZQNNXWANAE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 2161 nM (pChEMBL 5.670000076293945)
Descriptors: MW 391.47, ALogP 4.37, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc2ccccc2c1
InChIKey: YSSVIKXSZDCPQX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 2315 nM (pChEMBL 5.630000114440918)
Descriptors: MW 349.43, ALogP 4.23, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CC1(C)CC(NC2NC=Nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(C)(C)N1
InChIKey: DKHRDORZFAVWEL-CMBQYPFVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP -0.34, HBA 10, HBD 6, PSA 136.19, QED 0.4
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc5c(c4)C(C)(C)N([O])C5(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RYAYBBPBSNJSLU-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.52, ALogP 1.07, HBA 10, HBD 4, PSA 157.56, QED 0.43
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: SMBRHXBVGDCQRG-HOSUYAQASA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated relaxation of supercoiled DNA by gel electrophoresis
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 897.07, ALogP 0.92, HBA 16, HBD 10, PSA 282.59, QED 0.06
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCS(N)(=O)=O
InChIKey: PPVKMZOFNGBPFQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 420.44, ALogP 1.58, HBA 5, HBD 1, PSA 107.5, QED 0.74
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCS(N)(=O)=O
InChIKey: CKUVUKJYCLTZAY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 448.49, ALogP 2.36, HBA 5, HBD 1, PSA 107.5, QED 0.53
Compound (SMILES): Cc1cc(N2C(=O)C(C)(C)N(CCCS(N)(=O)=O)C2=S)ccc1C#N
InChIKey: PSPOUNBCWIUTOP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.5, ALogP 1.26, HBA 5, HBD 1, PSA 107.5, QED 0.77
Compound (SMILES): COc1cc(N2C(=O)C(C)(C)N(CCCS(N)(=O)=O)C2=S)ccc1C#N
InChIKey: JSRULUANHPEMHN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.49, ALogP 0.96, HBA 6, HBD 1, PSA 116.73, QED 0.71
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccsc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: JJYBOAZIKDYOTJ-DLBZAZTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 349.5, ALogP 1.94, HBA 5, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CC(=O)N1C[C@@H](Oc2ccsc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: MKLZYGYFUFWHJE-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 391.54, ALogP 2.2, HBA 5, HBD 0, PSA 53.09, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: PVYKGJCGTZQNJL-KRWDZBQOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 385.38, ALogP 2.46, HBA 8, HBD 1, PSA 131.56, QED 0.34
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: PVYKGJCGTZQNJL-QGZVFWFLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.38, ALogP 2.46, HBA 8, HBD 1, PSA 131.56, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: ZFWQAYUQDVYFTI-SFHVURJKSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.4, ALogP 2.85, HBA 8, HBD 1, PSA 131.56, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: ZFWQAYUQDVYFTI-GOSISDBHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 399.4, ALogP 2.85, HBA 8, HBD 1, PSA 131.56, QED 0.32
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc5c(c4)C(C)(C)NC5(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WSXFELUJSOZSPT-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.53, ALogP 1.01, HBA 10, HBD 5, PSA 146.45, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc5c(c4)C(C)(C)N([O])C5(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FXBJQBUVNXULAF-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.55, ALogP 0.93, HBA 10, HBD 4, PSA 157.56, QED 0.4
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CC(C)(C)N([O])C(C)(C)C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JMKDQUHFXVFAMP-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.5, ALogP -0.03, HBA 10, HBD 4, PSA 157.56, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CC(C)(C)NC(C)(C)C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OYJBZMCKPSCQMA-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP -0.09, HBA 10, HBD 5, PSA 146.45, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)[nH]n1
InChIKey: QJUGOOPECIZKFV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 511.71, ALogP 7.89, HBA 5, HBD 2, PSA 101.15, QED 0.11
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: MKSPBYRGLCNGRC-OEMOKZHXSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 84100 nM (pChEMBL 4.079999923706055)
Descriptors: MW 840, ALogP -1.25, HBA 10, HBD 11, PSA 318.26, QED 0.04
Compound (SMILES): Cc1nc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: YDDAIFXAUXVOFU-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 542.85, ALogP 6.83, HBA 5, HBD 2, PSA 92.79, QED 0.29
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2n[nH]c3ccccc23)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: IOMZWVIZNJRHRI-RUZDIDTESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 577.9, ALogP 8.28, HBA 4, HBD 2, PSA 79.9, QED 0.23
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2ccc3[nH]ncc3c2)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: BOLUZDIMCUECSL-AREMUKBSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 577.9, ALogP 8.28, HBA 4, HBD 2, PSA 79.9, QED 0.23
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)[C@@H](O)/C=C/C[C@H](C)OC2=O
InChIKey: BPOLRDGTYHVUAY-YMFWJEOZSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.39, ALogP 1.39, HBA 7, HBD 4, PSA 116.45, QED 0.44
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: LWURWVOYSYFJSO-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 306.3, ALogP 0.77, HBA 4, HBD 3, PSA 112.57, QED 0.77
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cc(Br)cc5cccnc45)CC3)CC2)c2ncccc2c1
InChIKey: POCSVEHDZIFYRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.49, ALogP 5.35, HBA 6, HBD 0, PSA 44.73, QED 0.35
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4c(F)ccc5cccnc45)CC3)CC2)c2ncccc2c1
InChIKey: QZUWVQMRRZIPEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 471.58, ALogP 4.72, HBA 6, HBD 0, PSA 44.73, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5ccc(C)nc45)CC3)CC2)c2ncccc2c1
InChIKey: AGKQMEJGGYUHPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 467.62, ALogP 4.89, HBA 6, HBD 0, PSA 44.73, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5ccc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1
InChIKey: FOYUBTQMQRUAHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 521.59, ALogP 5.6, HBA 6, HBD 0, PSA 44.73, QED 0.35
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1CCc1ccccc1
InChIKey: LDLYGBKXDBHYPH-QFGKFHJGSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 400.93, ALogP 4.97, HBA 4, HBD 1, PSA 52.9, QED 0.72
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1CCCCc1ccccc1
InChIKey: CQTXKVWGBAUUJO-YVADOFBFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 1815 nM (pChEMBL 5.739999771118164)
Descriptors: MW 428.99, ALogP 5.75, HBA 4, HBD 1, PSA 52.9, QED 0.45
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccccc2)C(=O)N1c1ccccc1
InChIKey: UKTGTQHPUPYVQH-CJGMICOPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 322.43, ALogP 4.57, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)cc2)C(=O)N1c1ccccc1
InChIKey: LMSUJOZIAQAIJF-QTBWCZOLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 338.43, ALogP 4.28, HBA 4, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(F)c2)C(=O)N1c1ccccc1
InChIKey: WVZSRPQKEDOEQJ-WQZDFCHPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 356.42, ALogP 4.42, HBA 4, HBD 1, PSA 52.9, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1=O
InChIKey: ANAAOVKGXVNDSE-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.67, ALogP 4.94, HBA 5, HBD 1, PSA 99.51, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)C(=O)C1
InChIKey: BWMUTCHCWBANRO-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.77, ALogP 6.94, HBA 5, HBD 1, PSA 82.44, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)C(=O)C1
InChIKey: DYJABSVGNFGWQE-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 470.66, ALogP 5.38, HBA 5, HBD 1, PSA 82.44, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)C(=O)C1
InChIKey: RTRJFJRNKWSCGO-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.75, ALogP 6.46, HBA 5, HBD 1, PSA 99.51, QED 0.21
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(CNCCO)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: SKNITDPTVHFEGL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 2819 nM (pChEMBL 5.550000190734863)
Descriptors: MW 495.59, ALogP 4.84, HBA 6, HBD 5, PSA 119.89, QED 0.19
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(CNCCN(C)C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: DQJRSRINKOLTGU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 5477 nM (pChEMBL 5.260000228881836)
Descriptors: MW 522.66, ALogP 5.41, HBA 6, HBD 4, PSA 102.9, QED 0.18
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(CNCCS(C)(=O)=O)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: KEZAFIAURWAGLZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 557.68, ALogP 4.89, HBA 7, HBD 4, PSA 133.8, QED 0.18
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(CNCCN4CCOCC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: JPQQLLUZYXRSBP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 2445 nM (pChEMBL 5.610000133514404)
Descriptors: MW 564.69, ALogP 5.18, HBA 7, HBD 4, PSA 112.13, QED 0.17
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(CNCCCN4CCN(C)CC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: RDIZFHYTFVBBCX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 5111 nM (pChEMBL 5.289999961853027)
Descriptors: MW 591.76, ALogP 5.48, HBA 7, HBD 4, PSA 106.14, QED 0.15
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2cccc3[nH]ncc23)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: AOKUIPSHLAAXQK-AREMUKBSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 577.9, ALogP 8.28, HBA 4, HBD 2, PSA 79.9, QED 0.23
Compound (SMILES): CC(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: GJOOHWJFYSUFIU-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 475.8, ALogP 7.11, HBA 3, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: GJOOHWJFYSUFIU-NRFANRHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 475.8, ALogP 7.11, HBA 3, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CC1(C)C[C@@H](NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: OYKSVNSOTXGKJN-HXUWFJFHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 641.82, ALogP 8.34, HBA 4, HBD 2, PSA 71.45, QED 0.27
Compound (SMILES): OC(c1ccc(F)cc1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: KMBFENZTPAWDBF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization competitive binding assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.34, ALogP 5.1, HBA 3, HBD 1, PSA 38.05, QED 0.48
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCCCOP(=O)(O)O)c3cccc1c23
InChIKey: MQFFREBZWIEQKR-UHFFFAOYSA-N
Target: 6,7-dimethyl-8-ribityllumazine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHE9
Assay: Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 386.32, ALogP 1.18, HBA 5, HBD 4, PSA 142.03, QED 0.41
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCCCCOP(=O)(O)O)c3cccc1c23
InChIKey: GLETUMFPICHSDN-UHFFFAOYSA-N
Target: 6,7-dimethyl-8-ribityllumazine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHE9
Assay: Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 400.35, ALogP 1.57, HBA 5, HBD 4, PSA 142.03, QED 0.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: COFWKVLLSLJLFG-DEPBBLTESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain site 2 by fluorescence polarization assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 887.1, ALogP -0.58, HBA 10, HBD 8, PSA 239.28, QED 0.15
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LOBCZCMHPSMTKA-QATSNOBVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain site 2 by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 935.15, ALogP 1.5, HBA 14, HBD 6, PSA 242.5, QED 0.15
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TYNHJKLQRPJVGS-PSHIGVLGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain site 2 by fluorescence polarization assay
Measurement: IC50 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 963.2, ALogP 1.89, HBA 14, HBD 6, PSA 242.5, QED 0.13
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5cc(F)cnc45)CC3)CC2)c2ncccc2c1
InChIKey: SZQKRDXJVBFLPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 471.58, ALogP 4.72, HBA 6, HBD 0, PSA 44.73, QED 0.43