lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GQNRDWAOABGWGP-KQYNXXCUSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Agonist activity at human P2X4R expressing HEK293 cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.23, ALogP -0.92, HBA 14, HBD 7, PSA 253.11, QED 0.13
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(OC)c(F)c12
InChIKey: ZONNJVAMPATABV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] raclopride from human recombinant D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.28, ALogP 3.2, HBA 3, HBD 1, PSA 42.84, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SGEMOMRHUXTMFM-YIIYVHIOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.131 nM (pChEMBL 9.880000114440918)
Descriptors: MW 3919.41
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccccc2)s1
InChIKey: MWHQQWNHUURCGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using H4 peptide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 1 hr by alpha screen assay relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.36, ALogP 3.25, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): O=C(NCCCCN1CCN(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: DQOGQIXFWPGESA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from dopamine D5 receptor (unknown origin) expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 6.05, HBA 4, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): NCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IIDGVCJTMDUJRC-MDCYEDDYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated Protein C using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 85870 nM (pChEMBL 4.070000171661377)
Descriptors: MW 768, ALogP 1.23, HBA 9, HBD 7, PSA 207.1, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIKey: UEPXBTCUIIGYCY-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Binding affinity to wild-type human partial length DDR1 (R565 to V876 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 502.49, ALogP 3.93, HBA 7, HBD 2, PSA 96.81, QED 0.51
Compound (SMILES): Nc1nc2c(C(=O)N(Cc3ccccc3)Cc3ccc(Cl)c(Cl)c3)cc(O)c(O)c2s1
InChIKey: RYXDPLCKAXGBRO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.37, ALogP 5.44, HBA 6, HBD 3, PSA 99.68, QED 0.33
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O)C(C)C
InChIKey: GMZNLVJBFAAQFP-FCRYVSRXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Full agonist activity at mouse MC5R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 718.59, ALogP 0.67, HBA 6, HBD 5, PSA 193.79, QED 0.19
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: SVIMHPLJLPQHHH-SORRNWNHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in HCV genotype 2a JFH1 (M31) infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 849, ALogP 7.01, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): C[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@@H](C(=O)O)CC1
InChIKey: MTGKHQWAOPFIAB-AJHZIAPWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of human GAL4-fused LXRalpha expressed in African green monkey CV1 cells
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 641.58, ALogP 6.3, HBA 4, HBD 1, PSA 91.75, QED 0.3
Compound (SMILES): O=C(O)[C@H]1CC[C@](F)(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: IXBCMUKVFIGIKH-PNOGGZOTSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Activity at RORbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 671.58, ALogP 6.31, HBA 4, HBD 1, PSA 91.75, QED 0.3
Compound (SMILES): CC[C@H]1c2ccc3ccccc3c2OC[C@@]1(C)N
InChIKey: RBHBTBBWGMVKHC-GOEBONIOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma2 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 241.33, ALogP 3.44, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)NC2=O)c1cccc(Br)c1
InChIKey: OEEUQWKXDQQNAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 381.21, ALogP 2.13, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1
InChIKey: JKRKINMOUTUBKN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human His-Tb fused PDE4D2 (86 to 413 residues) expressed in Escherichia coli using [3H]cAMP as substrate preincubated for 10 mins followed by [3H]cAMP addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.36, ALogP 3.46, HBA 5, HBD 3, PSA 78.94, QED 0.66
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)c(S(=O)(=O)F)c2)cc1
InChIKey: IWWPAOICJQXCQO-AREMUKBSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl in human U266B1 cells assessed as caspase 3/7 activation for 6 hrs by Caspase 3/7-Glo luminescence assay
Measurement: EC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 746.84, ALogP 5.47, HBA 11, HBD 2, PSA 165.02, QED 0.07
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccc(N3CCOCC3)cc1c2=O
InChIKey: RDJVGIGMQKDCAS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Uncompetitive inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using varying concentration of L-tryptophan as substrate by Dixon plot analysis
Measurement: Ki = 39110 nM (pChEMBL 4.409999847412109)
Descriptors: MW 333.35, ALogP 1.77, HBA 6, HBD 0, PSA 64.43, QED 0.53
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CSc2ccccc2F)[C@H]1O
InChIKey: XYKICRBHOLYQGR-HCCBAUPYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 544.1, ALogP 5.07, HBA 8, HBD 3, PSA 96.09, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: WVSPXFSGMWZENE-SSUZURRFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Full agonist activity at mouse MC5R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 684.2, ALogP -0.68, HBA 7, HBD 8, PSA 255.69, QED 0.06
Compound (SMILES): CCCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: VBJNGPHBISORIA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.1, ALogP 6.14, HBA 6, HBD 0, PSA 43.18, QED 0.23
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: JHQQIKQJEPGCFP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-50488-induced beta-arrestin migration after 4 hrs by FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 439.54, ALogP 4.03, HBA 7, HBD 1, PSA 76.31, QED 0.64
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: VKQPVZHQHUZUHN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 8191 nM (pChEMBL 5.090000152587891)
Descriptors: MW 471.57, ALogP 6.21, HBA 2, HBD 2, PSA 48.13, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O
InChIKey: UPJGYJRRHLQFMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.24, ALogP 0.08, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)cc1
InChIKey: GQCQINFBHHBADJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cells assessed as suppression of 100 nM CP55,940-induced reduction in forskolin-stimulated cAMP production pre-incubated for 25 mins before forskolin and CP55,940 addition and measured after 22 mins by BRET CAMYEL cAMP assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 358.85, ALogP 5.72, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): Oc1ccc(-c2ccc(CNCCc3c[nH]c4cc(F)ccc34)o2)cc1
InChIKey: MZAZKADMJHOUAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 350.39, ALogP 4.6, HBA 3, HBD 3, PSA 61.19, QED 0.45
Compound (SMILES): CC(=O)NCCSc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21
InChIKey: IWTLWDCOKRYTFP-LBPRGKRZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzyme Assay: HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminolevulinic acid for 48 hours at 16 degrees Celsius. IDO1 protein was purified using Ni2+-affinity resin and size exclusion chromatography. Purified protein was then diluted in assay buffer (50 mM Tris pH 7.0, 1% glycerol, 20 μM methylene blue, 0.05% Tween-20, 20 mM sodium ascorbate, 100 units/mL catalase to obtain a final IDO1 concentration of 40 nM. IDO1 solution (30 μM) or buffer alone (30 μM) were dispensed to wells of the assay plate using a BioRAPTR liquid dispenser (Beckman Coulter). Assay plates containing compound and IDO1 enzyme were incubated at room temperature for 30 minutes. Afterwards, 10 μL of 400 μM tryptophan in assay buffer were added to each well of the assay plate using a BioRAPTR liquid dispenser. Plates were incubated at room temperature for 60 minutes and reactions were quenched by addition of 10 μL of 0.5 M methyl isonipecotate in dimethyl sulfoxide. Plates were sealed and incubated at 37° C. for 4 hours or 50° C. for 2 h. The plates are allowed to cool and then centrifuged for 1 minute at 1000×g. The resulting fluoresence was measured in an Envision plate reader (Perkin Elmer) with a 400/25 nm excitation filter and an 510/20 nm emission filter.
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 365.39, ALogP 1.46, HBA 7, HBD 3, PSA 112.64, QED 0.18
Compound (SMILES): CN(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2)c1
InChIKey: IJSTYVUOTHDSEX-VWLOTQADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 478.47, ALogP 4.94, HBA 5, HBD 2, PSA 100.15, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(Sc2ccccc2)cc1Cl
InChIKey: AYIOGQLVIDBCAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.92, ALogP 2.73, HBA 5, HBD 3, PSA 126.56, QED 0.55
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ncc1C#N
InChIKey: FDOFXICXZHTQAU-ZDUSSCGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 M Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 462.9, ALogP 4, HBA 8, HBD 2, PSA 125.81, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: OBMAVWKQHQVNAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from recombinant human 5HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 471.6, ALogP 4.83, HBA 5, HBD 0, PSA 53.09, QED 0.33
Compound (SMILES): c1cncc(-c2cc(N3CCC(N4CCOCC4)CC3)nc(-c3ccncc3)n2)c1
InChIKey: AGASIYCHLOAQQU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Diethoxyfluorescein/7-Benzyloxyquinoline as substrate by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.5, ALogP 2.9, HBA 7, HBD 0, PSA 67.27, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LRHXYBOTXQKXCG-VWOPYOETSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.141 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3710.2
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnnc3)cc2)c1
InChIKey: FCHCWQPKXAUAEQ-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of C-terminal 4His-tagged CYP3A4 (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 333.39, ALogP 3.64, HBA 4, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): Cn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)nccc21
InChIKey: HTZHPXKKPOLGTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged cMER (578 to 872 residues) expressed in baculovirus infected Sf21 insect cells using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 539.54, ALogP 6.16, HBA 7, HBD 2, PSA 98.14, QED 0.26
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)cc1
InChIKey: UYUSCGXXXJALOP-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): CO[C@@H](C)c1c(Nc2ccc([C@@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2cc(Cl)nn12
InChIKey: NVGROBHDOYRPAN-RCDICMHDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: GPCRScan assay: inhibition of 5-HT7A
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 574.03, ALogP 4.72, HBA 8, HBD 1, PSA 105.9, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ODQRSVBGWMYGDJ-CPEAVJPRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 916.19, ALogP 1.42, HBA 11, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1N
InChIKey: BPRNAIIYYOQQKN-QYYRPYCUSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Agonist activity at human P2X7R expressing HEK293 cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.2, ALogP -1.66, HBA 14, HBD 7, PSA 284.92, QED 0.2
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: SCJNYBYSTCRPAO-LXBQGUBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Competitive irreversible inhibition of CDK12/cyclinK (unknown origin) in presence of Km ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 587.13, ALogP 5.27, HBA 7, HBD 4, PSA 127.93, QED 0.2
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)C2CCCCC2)cc1Br
InChIKey: KAMTXXAPTZNHJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.38, ALogP 0.93, HBA 6, HBD 3, PSA 143.63, QED 0.57
Compound (SMILES): S=C1Sc2cccc(I)c2C2=NCCN12
InChIKey: SOAMZCWXCKKAIA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.22, ALogP 2.74, HBA 3, HBD 0, PSA 15.6, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: OAYYCGPQXYNGPO-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CNCCO3)n([C@H]3CCCNC3)c2n1
InChIKey: UAFYSVAOAUUNBN-PXYINDEMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.32, ALogP 1.71, HBA 6, HBD 3, PSA 94.2, QED 0.64
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1
InChIKey: HNGWBCPNEWJHHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 430.94, ALogP 2.35, HBA 5, HBD 2, PSA 123.4, QED 0.65
Compound (SMILES): CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)C1=O
InChIKey: CDJMQOCUCVPNIU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD2 BD1 (1 to 473 residues)/BD2 Y386A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 513.41, ALogP 2.28, HBA 5, HBD 2, PSA 115.89, QED 0.57
Compound (SMILES): N#Cc1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: KOBXGDPSXGREFC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 245.33, ALogP 2.01, HBA 4, HBD 0, PSA 39.39, QED 0.66
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GQNRDWAOABGWGP-KQYNXXCUSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Agonist activity at human P2X7R expressing HEK293 cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.23, ALogP -0.92, HBA 14, HBD 7, PSA 253.11, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SGEMOMRHUXTMFM-YIIYVHIOSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 3919.41
Compound (SMILES): O=C(NCCCCN1CCN(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: DQOGQIXFWPGESA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 6.05, HBA 4, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): NCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IIDGVCJTMDUJRC-MDCYEDDYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 768, ALogP 1.23, HBA 9, HBD 7, PSA 207.1, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIKey: UEPXBTCUIIGYCY-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to wild-type human partial length DDR2 (V555 to E855 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 502.49, ALogP 3.93, HBA 7, HBD 2, PSA 96.81, QED 0.51
Compound (SMILES): Nc1nc2c(C(=O)N(Cc3ccccc3)Cc3ccc(Cl)c(Cl)c3)cc(O)c(O)c2s1
InChIKey: RYXDPLCKAXGBRO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 474.37, ALogP 5.44, HBA 6, HBD 3, PSA 99.68, QED 0.33
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: SVIMHPLJLPQHHH-SORRNWNHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chimeric replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 849, ALogP 7.01, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): C[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@@H](C(=O)O)CC1
InChIKey: MTGKHQWAOPFIAB-AJHZIAPWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of human GAL4-fused LXRbeta expressed in African green monkey CV1 cells
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 641.58, ALogP 6.3, HBA 4, HBD 1, PSA 91.75, QED 0.3
Compound (SMILES): O=C(O)[C@H]1CC[C@](F)(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: IXBCMUKVFIGIKH-PNOGGZOTSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXRalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 671.58, ALogP 6.31, HBA 4, HBD 1, PSA 91.75, QED 0.3
Compound (SMILES): CC[C@H]1c2ccc3ccccc3c2OC[C@@]1(C)N
InChIKey: RBHBTBBWGMVKHC-GOEBONIOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 241.33, ALogP 3.44, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)c(S(=O)(=O)F)c2)cc1
InChIKey: IWWPAOICJQXCQO-AREMUKBSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl in human U266B1 cells assessed as caspase 3/7 activation in presence of 10 % serum for 6 hrs by Caspase 3/7-Glo luminescence assay
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 746.84, ALogP 5.47, HBA 11, HBD 2, PSA 165.02, QED 0.07
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccc(N3CCOCC3)cc1c2=O
InChIKey: RDJVGIGMQKDCAS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as assessed as inhibition constant using varying concentration of L-tryptophan as substrate by Dixon plot analysis
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 333.35, ALogP 1.77, HBA 6, HBD 0, PSA 64.43, QED 0.53
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CSc2ccccc2F)[C@H]1O
InChIKey: XYKICRBHOLYQGR-HCCBAUPYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from human A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 544.1, ALogP 5.07, HBA 8, HBD 3, PSA 96.09, QED 0.27
Compound (SMILES): CCCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: VBJNGPHBISORIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 485.1, ALogP 6.14, HBA 6, HBD 0, PSA 43.18, QED 0.23
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: JHQQIKQJEPGCFP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 439.54, ALogP 4.03, HBA 7, HBD 1, PSA 76.31, QED 0.64
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: VKQPVZHQHUZUHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 471.57, ALogP 6.21, HBA 2, HBD 2, PSA 48.13, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O
InChIKey: UPJGYJRRHLQFMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 in human HT-29 cells assessed as reduction in cell viability in presence of CoCl2-induced hypoxic conditions after 72 hrs by cell counter method
Measurement: IC50 = 50970 nM (pChEMBL 4.289999961853027)
Descriptors: MW 240.24, ALogP 0.08, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)cc1
InChIKey: GQCQINFBHHBADJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes assessed as suppression of 1 uM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.85, ALogP 5.72, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): CN(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2)c1
InChIKey: IJSTYVUOTHDSEX-VWLOTQADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 478.47, ALogP 4.94, HBA 5, HBD 2, PSA 100.15, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(Sc2ccccc2)cc1Cl
InChIKey: AYIOGQLVIDBCAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 428.92, ALogP 2.73, HBA 5, HBD 3, PSA 126.56, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LRHXYBOTXQKXCG-VWOPYOETSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 3710.2
Compound (SMILES): Cn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)nccc21
InChIKey: HTZHPXKKPOLGTR-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of recombinant human GST-tagged RON expressed in baculovirus system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 539.54, ALogP 6.16, HBA 7, HBD 2, PSA 98.14, QED 0.26
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)cc1
InChIKey: UYUSCGXXXJALOP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ODQRSVBGWMYGDJ-CPEAVJPRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 916.19, ALogP 1.42, HBA 11, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1N
InChIKey: BPRNAIIYYOQQKN-QYYRPYCUSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Agonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence based multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.2, ALogP -1.66, HBA 14, HBD 7, PSA 284.92, QED 0.2
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: SCJNYBYSTCRPAO-LXBQGUBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin)
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 587.13, ALogP 5.27, HBA 7, HBD 4, PSA 127.93, QED 0.2
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)C2CCCCC2)cc1Br
InChIKey: KAMTXXAPTZNHJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.38, ALogP 0.93, HBA 6, HBD 3, PSA 143.63, QED 0.57
Compound (SMILES): S=C1Sc2cccc(I)c2C2=NCCN12
InChIKey: SOAMZCWXCKKAIA-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.22, ALogP 2.74, HBA 3, HBD 0, PSA 15.6, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: OAYYCGPQXYNGPO-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CNCCO3)n([C@H]3CCCNC3)c2n1
InChIKey: UAFYSVAOAUUNBN-PXYINDEMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 422.32, ALogP 1.71, HBA 6, HBD 3, PSA 94.2, QED 0.64
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1
InChIKey: HNGWBCPNEWJHHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.94, ALogP 2.35, HBA 5, HBD 2, PSA 123.4, QED 0.65
Compound (SMILES): CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)C1=O
InChIKey: CDJMQOCUCVPNIU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD2 BD2 (1 to 473 residues)/BD1 Y113A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 513.41, ALogP 2.28, HBA 5, HBD 2, PSA 115.89, QED 0.57
Compound (SMILES): N#Cc1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: KOBXGDPSXGREFC-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 245.33, ALogP 2.01, HBA 4, HBD 0, PSA 39.39, QED 0.66
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GQNRDWAOABGWGP-KQYNXXCUSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Agonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence based multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.23, ALogP -0.92, HBA 14, HBD 7, PSA 253.11, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SGEMOMRHUXTMFM-YIIYVHIOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 3919.41
Compound (SMILES): O=C(NCCCCN1CCN(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: DQOGQIXFWPGESA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 6.05, HBA 4, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIKey: UEPXBTCUIIGYCY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding affinity to wild-type human partial length PDGFRB (V582 to Y1009 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.49, ALogP 3.93, HBA 7, HBD 2, PSA 96.81, QED 0.51