lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occ(C4CC4)c23)ccc1-c1cccc2nccn12
InChIKey: OVTVDKYGAWALIW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 435.41, ALogP 6.83, HBA 5, HBD 0, PSA 52.56, QED 0.31
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: BSORSATXIUQQMR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Agonist activity at Nurr1 in mouse N2A cells harboring NBRE by luciferase reporter gene assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 350.33, ALogP 3.93, HBA 4, HBD 1, PSA 59.29, QED 0.61
Compound (SMILES): CCOC(=O)N1CC(=CC#Cc2cccc(C)n2)C1
InChIKey: DXTREIAZUWFIHU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 256.3, ALogP 2.14, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): CC(C)COc1cc(NCc2nc(-c3ccccc3)c[nH]2)ccc1C(=N)N.O=CO
InChIKey: OWJZKEMWRAEVRU-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant bovine enterokinase activated N-terminal His-tagged recombinant human KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using 3',6'-bis(prolylphenylalanylarginylamino)3H-spiro(2-benzofuran-1,9'-xanthen)-3-one;TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 363.47, ALogP 4.01, HBA 4, HBD 4, PSA 99.81, QED 0.36
Compound (SMILES): COc1cc(N2CCN(CC(=O)N3CCC(=O)CC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: CWQBEWYRKVPJHU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK L1196M mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 656.16, ALogP 4.24, HBA 10, HBD 2, PSA 154.14, QED 0.32
Compound (SMILES): COc1cccc(CN(C)c2cccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)c2)c1
InChIKey: LSJFYGNFAHDMFW-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.58, ALogP 6.7, HBA 4, HBD 1, PSA 54.7, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)CNC1=O
InChIKey: CCJVUWLRIGMAMZ-SZLYCLTDSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of uPA in presence of 75% mouse serum measured at 8 hrs
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1130.32
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccc(F)cc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: CMERDWBVNJGHQN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.53, ALogP 3.25, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)ccc2F)c1
InChIKey: WFWVJTWOJNJWJW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to wild-type human partial length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 491.54, ALogP 5.77, HBA 6, HBD 2, PSA 89.55, QED 0.33
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: BXJYIWUWXJWABE-GKOSEXJESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: IC50 = 18.72 nM (pChEMBL 7.730000019073486)
Descriptors: MW 530.09, ALogP 5.58, HBA 8, HBD 3, PSA 105.24, QED 0.35
Compound (SMILES): COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1
InChIKey: UUQACPVITSCLFM-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of human DAPK1 (1 to 363 residues) using KKLNRTLSFAEPG as substrate after 120 mins in presence of 10 uM [gamma-33P]-ATP by filtration method
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 557.61, ALogP 5.13, HBA 10, HBD 2, PSA 116.3, QED 0.27
Compound (SMILES): CCC/C=C\C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: GPQHFASKXLPLFP-KTKRTIGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 559.69, ALogP 5.82, HBA 8, HBD 2, PSA 87.55, QED 0.21
Compound (SMILES): CC(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZEEIEVIXJBFZCH-PJDJMLGNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 374.61, ALogP 5.72, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): O=C(CCCCO)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: PRFSLWVFSRECJQ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 using H-Gly-Pro-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.44, ALogP 2.34, HBA 6, HBD 2, PSA 100.35, QED 0.31
Compound (SMILES): CCC(=O)N1CCc2oc(-c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3C)cc2C1
InChIKey: XDKHOBQYXVWWCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 111.8 nM (pChEMBL 6.949999809265137)
Descriptors: MW 447.54, ALogP 3.92, HBA 7, HBD 1, PSA 83.73, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(OC4CCNCC4)nc3)c2c1
InChIKey: CUCCIYZXKNIALL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged full length human TrkA expressed in U2OS cells assessed as inhibition of NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NGF addition and measured by chemiluminescence method
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 492.61, ALogP 3.74, HBA 7, HBD 4, PSA 121.03, QED 0.3
Compound (SMILES): O=C(O)c1cc2cc(-c3ccccc3)ccc2c(Br)c1O
InChIKey: UISPFOJJZIPYLC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of GluN2C receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.18, ALogP 4.67, HBA 2, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3c(=O)n3c4ccccc4nc23)c1
InChIKey: SHPNSBFEVVBACD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to partial length human EGFR L858R/T790M double mutant expressed in mammalian system by KINOMEscan assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 601.67, ALogP 4.21, HBA 11, HBD 2, PSA 121.92, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: MXZNUGFCDVAXLG-STQMWFEESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 319.17
Compound (SMILES): Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1
InChIKey: DFBCRGBYBJYDRL-PFONDFGASA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.83, ALogP 3.86, HBA 4, HBD 2, PSA 70.56, QED 0.75
Compound (SMILES): CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
InChIKey: CWURGVONIKKCDS-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemotaxis after 30 mins by Celltiter-glo reagent based luminescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 453.5, ALogP 3.24, HBA 7, HBD 1, PSA 106.84, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(=O)c(NC(=O)c3noc4c3CCc3cc(OC(C)C)ccc3-4)c(C)n2C)cc1
InChIKey: BYTAHVLOZWFSBX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 4.59, HBA 7, HBD 1, PSA 91.29, QED 0.46
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCC[C@@H](CC(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: YNXRXFSUFSBGFK-XGLRFROISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 516.6, ALogP 5.23, HBA 8, HBD 2, PSA 125.72, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1
InChIKey: PYFNYNPQSUXBGV-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.47, ALogP 3.68, HBA 7, HBD 5, PSA 147.05, QED 0.26
Compound (SMILES): Cc1ccc(CCCCN2C(=O)N[C@H](Cc3c[nH]c4c(Cl)cccc34)C2=O)cc1C#Cc1cnc2cccnn12
InChIKey: ZQSZVECJMJELSV-HHHXNRCGSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human His-tagged RIPK2 (8 to 317 residues) incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 551.05, ALogP 5.06, HBA 5, HBD 2, PSA 95.39, QED 0.17
Compound (SMILES): COc1ccccc1C1CCN(c2nc(-c3ccccc3)nc3ccc(N(C)CCO)cc23)CC1
InChIKey: BODOCBQUMDLJMW-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 468.6, ALogP 5.12, HBA 6, HBD 1, PSA 61.72, QED 0.41
Compound (SMILES): Cc1ccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1
InChIKey: QLSXOMXXGMCOEW-RMKNXTFCSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 545.65, ALogP 5.99, HBA 6, HBD 4, PSA 115.04, QED 0.17
Compound (SMILES): CCCc1nc(C)c2c(C)nc3sc(OC)nc3n12
InChIKey: HVZHKZZWGGXNFS-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human GST-tagged PDE3A (484 to end residues) using cAMP as substrate measured after 60 mins
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 276.37, ALogP 2.92, HBA 6, HBD 0, PSA 52.31, QED 0.74
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)c(C)c2)C1C1CCCCC1
InChIKey: QITUABVWECHKHY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 327.42, ALogP 4, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: JXHAWXRODIYNNP-LCFAYYECSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 in human MOLT4 cells by ELISA
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 563.7, ALogP 2.89, HBA 6, HBD 3, PSA 126.13, QED 0.32
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C[C@H]1C
InChIKey: QKIHHGPTFWWAHI-GHMZBOCLSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.9, ALogP 1.11, HBA 5, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): CC(C)c1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: NKNFGGLXRJRSQO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 560.62, ALogP 5.27, HBA 6, HBD 1, PSA 65.77, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3)nc2-c2ccc3nsnc3c2)n1
InChIKey: CGEGHLLVXRIRQP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.5, ALogP 5.06, HBA 6, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CCC3
InChIKey: LIZUZGJMGPCRKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.37, ALogP 4.26, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1CN
InChIKey: AGWWSGQCTLAMKS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 307.4, ALogP 3.65, HBA 4, HBD 2, PSA 74.16, QED 0.77
Compound (SMILES): C=CC(=O)NCCCN(C)c1ccc([N+](=O)[O-])c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: OVOUCQIBOGFLEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 473.49, ALogP 2.77, HBA 6, HBD 3, PSA 137.44, QED 0.14
Compound (SMILES): Cc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIKey: UPDOKFNDDXFBCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.45, ALogP 4.37, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1C(F)(F)F
InChIKey: JESCTCQPDHESJC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: AQZNJQUJGGDAAI-ZEQRLZLVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 purified from human HCT116 cells using Suc-LLVY-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 495.62, ALogP 3.74, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): Cc1nc(-c2ccc(S(N)(=O)=O)cc2)no1
InChIKey: BEZDWOIROZYDHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 239.26, ALogP 0.69, HBA 5, HBD 1, PSA 99.08, QED 0.83
Compound (SMILES): N#Cc1cnn(C(=O)N2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: UKBFAHNTRHNISQ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of FP-rhodamine probe binding to KIAA1363 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.5, ALogP 3.51, HBA 6, HBD 0, PSA 74.39, QED 0.64
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: JAXDJDALJUJYCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant full length human carbonic anhydrase-7 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 282.36, ALogP 1.35, HBA 3, HBD 1, PSA 80.47, QED 0.89
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OMGLGDZBHKICGG-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311His mutant expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 605.69, ALogP 0.51, HBA 8, HBD 4, PSA 177, QED 0.23
Compound (SMILES): CCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: QAFMOAIDLYWHIL-QWXSGBELSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 15 min
Measurement: IC50 = 13510 nM (pChEMBL 4.869999885559082)
Descriptors: MW 629.74, ALogP 6.76, HBA 7, HBD 2, PSA 123.27, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: ICBZOYHXUKPRCT-RBBKRZOGSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 502, ALogP 2.48, HBA 6, HBD 2, PSA 127.39, QED 0.46
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc4c(c3)CCNC4=O)c2)CC1
InChIKey: XRQSXVAUGBUTOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [32P]S1P from recombinant human S1PR3 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 575.68, ALogP 6.88, HBA 5, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): CC(C)COc1ncc(Oc2nccc3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl
InChIKey: AMKPKSZQHZTGRM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells after 45 mins by scintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.92, ALogP 3.8, HBA 7, HBD 1, PSA 107.48, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3cc(F)c(F)cc3F)c1=O)COC2
InChIKey: LGUYPCRXJIHSNZ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of recombinant human HIF-PHD1 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 398.29, ALogP 0.86, HBA 6, HBD 3, PSA 117.86, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: TXAGRBCBFPPBPX-HTRMGZLOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an h V2 receptor expression DNA into HEK-293 (human embryonic kidney 293 cell line) cells in concert with a reporter DNA containing intracellular calcium responsive promoter elements regulating expression of firefly luciferase. See Boss, V., Talpade, D. J., Murphy, T. J. J. Biol. Chem. 1996, May 3; 271(18), 10429-10432 for further guidance on this assay. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 h, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. Desmopressin (dDAVP) was used as an internal control in each experiment.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 976.62, ALogP -0.6, HBA 12, HBD 11, PSA 320.13, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SXCVAJWKRYAFAT-BDDBCRLQSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulated cAMP by beta-galactosidase reporter gene assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 2107.41
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cnc(NCc4ccncc4)nc3)c(O)cc2Br)Sc2ncccc21
InChIKey: XSCRPRPYXQYYCD-AFPJDJCSSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 548.42, ALogP 5.26, HBA 9, HBD 2, PSA 110.12, QED 0.3
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OCOP(=O)(O)O
InChIKey: GFLPXFZFLBLUCR-FGZHOGPDSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 663.55, ALogP 2.38, HBA 9, HBD 6, PSA 234.4, QED 0.04
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNC[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)O2)cc1
InChIKey: WUJJDVFLNRRCFV-BUDDBBPTSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 389.5, ALogP 4.23, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(CCC)CCC
InChIKey: BYUVHKUUQPDUSV-FPNNDXFKSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 788.85, ALogP 3.98, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)NC3=O)cc(C)c1Cl
InChIKey: UBNJFCRDLRILJW-QGZVFWFLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 539.51, ALogP 6.73, HBA 5, HBD 1, PSA 61.08, QED 0.28
Compound (SMILES): Cc1ccc(N2C(=O)COc3ccc(-c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: GUJFKQHDGDZKNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) using Ulight-4E-BP1 as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.54, ALogP 5.66, HBA 4, HBD 1, PSA 75.71, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)[C@@]23CCN(C(=O)[C@H]4CC[C@H](C(=O)O)CC4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1
InChIKey: JDFDTUYICUVLET-FGXABTBTSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 649.63, ALogP 6.39, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@H](CC(=O)[O-])CC(C)C)ccc21.[K+]
InChIKey: ORYLXOAGQJKZTE-FERBBOLQSA-M
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Induction of APJ receptor (unknown origin) internalization by cell based assay
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 455.62, ALogP 5.67, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): Clc1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1Cl
InChIKey: MYPLDJKSSOVSCI-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-Tyr-SRIF from SST5 receptor (unknown origin) after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.42, ALogP 5.8, HBA 4, HBD 2, PSA 75.18, QED 0.28
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2cccc4ccccc24)C3)n(C)c1=O
InChIKey: RCGZLIVHWRIGLK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 361.4, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.52
Compound (SMILES): c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
InChIKey: ZMHSNTLJQRUNNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 316.4, ALogP 4.76, HBA 2, HBD 2, PSA 40.96, QED 0.5
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(Br)c(F)c12
InChIKey: HKTXFNLPUNRXDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.15, ALogP 3.95, HBA 2, HBD 1, PSA 33.61, QED 0.76
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)C
InChIKey: CQADNZPBADUHPV-PZUNEJSGSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 731.8, ALogP 3.68, HBA 10, HBD 6, PSA 242.91, QED 0.05
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: NCMZUNHPJFBZHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from full length human cloned 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 495.57, ALogP 4.23, HBA 5, HBD 0, PSA 60.93, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Cl)cc3)c1=O)COC2
InChIKey: PCDFCOIOMBPLOA-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of recombinant human HIF-PHD1 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 378.77, ALogP 1.1, HBA 6, HBD 3, PSA 117.86, QED 0.72
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H]4CC[C@@H](C(=O)N5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: VSJXIHXRZAHWJD-CVEARBPZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.54, ALogP 1.99, HBA 9, HBD 1, PSA 102.99, QED 0.65
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2ccccc12
InChIKey: BYQDINPOEPAMNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.37, ALogP 4.7, HBA 3, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2cnc(N)nc2)cnc1Cl
InChIKey: UOVJJXVNDPWWSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 299.74, ALogP 1.15, HBA 6, HBD 2, PSA 110.86, QED 0.82
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C34CCC(CC3)N4)[nH]c(=O)c2s1.Cl
InChIKey: KSZVZDFZEKDMHA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using biotin-STK-substrate 2 as substrate preincubated with enzyme for 5 mins followed by ATP addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 327.41, ALogP 2.42, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN(CC(=O)NC1CCCCC1)C(=O)c1ccccc1
InChIKey: RRNIVHIUPWXEQA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 464.61, ALogP 4.36, HBA 4, HBD 3, PSA 104.53, QED 0.34
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3nc4ccccc4[nH]3)C2)C1
InChIKey: GLFISEMLNCKZKB-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.36, ALogP 1.23, HBA 4, HBD 2, PSA 88.05, QED 0.82
Compound (SMILES): CCOc1ccc2nnc(Sc3ccc4nc(NC(=O)NCCN5CCOCC5)sc4c3)n2n1
InChIKey: JNCCJJGJZZVUED-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase and human b5 reductase assessed as reduction in 7-Hydroxyquinoline production using 7-benzyloxyquinoline as substrate and NADPH incubated for 15 mins by fluorimetry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 500.61, ALogP 2.74, HBA 11, HBD 2, PSA 118.8, QED 0.38
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: YUBQMXICWXUXRX-KQYNXXCUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of native CD73 in human MDA-MB-231 cell membrane preparations [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 440.25, ALogP -2.05, HBA 12, HBD 7, PSA 249.39, QED 0.24
Compound (SMILES): CCCCC[C@H](O)c1nc(-c2ccccc2)n(-c2ccccc2)c1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIKey: VGXMROVCMLMHKD-ATNDNMNUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IL-12p70 secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.64, ALogP 5.23, HBA 7, HBD 3, PSA 104.81, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc3c(O)c(NC(C)=O)ccc23)cc1
InChIKey: BCEJEBIMPXIUJM-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2alpha in human SW620 organoids transfected with VimPro-GFP reporter assessed as reversion of epithelial-mesenchymal transition by measuring reduction in vimentin expression after 72 hrs by Hoechst 33342 staining based GFP reporter gene assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 335.36, ALogP 3.52, HBA 4, HBD 3, PSA 91.32, QED 0.64
Compound (SMILES): CN(CCN(C)C(=O)n1cccn1)Cc1cccc(OCc2ccccc2)c1
InChIKey: ANRJTRRUIVNTPM-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of FP-rhodamine probe binding to KIAA1363 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 3.49, HBA 5, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C)C(=O)O
InChIKey: HGZFVUQJXCKNHF-MUVJKTISSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at urotensin 2 receptor (unknown origin) expressed in HEK293 cells co-expressing Gq-polycistronic BRET biosensor assessed as induction of Gq activation measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1031.27
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: VDHFUZQXRACOII-DQEYMECFSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of HGFA catalytic domain (unknown origin) preincubated for 30 mins followed by Boc-QLR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 628.71, ALogP 3.61, HBA 8, HBD 6, PSA 196.59, QED 0.06
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](CC(C)C)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](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: VZPGWCDOAAFQTA-HBFQFPOESA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.134 nM (pChEMBL 9.869999885559082)
Descriptors: MW 3704.24
Compound (SMILES): Cc1c(-c2c3c(N)n[nH]c(=O)c3nn2-c2ccc(NC(=O)/C=C/CN(C)C)cc2)oc2ccc(Cl)cc12
InChIKey: IJOGTDNCYKJLOQ-SNAWJCMRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Irreversible inhibition of human FGFR1 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 517.98, ALogP 4.12, HBA 8, HBD 3, PSA 135.07, QED 0.29
Compound (SMILES): CCCCc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1C
InChIKey: IZCAWAUWKDGMTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent assay
Measurement: EC50 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.56, ALogP 5.34, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3cc(F)ccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: XCCHNFCDYADJLS-RUZDIDTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 632.18, ALogP 5.94, HBA 8, HBD 1, PSA 86.6, QED 0.28
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cc(C(F)F)cnc34)c(N3CCOCC3)cc2O1
InChIKey: RWLDBBQGCNIFOB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Biological Assay: Kinase activities were assayed using the Transcreener-Fluorecescence polarization platform (BelBrook Labs, Madison, Wis., USA) that measures amounts of the reaction product, ADP. The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over the course of a 90 min incubation, which resulted in 10-12% conversion of the starting ATP to ADP. Final IRAK4 assay conditions were 1.25 nM IRAK4; 125 uM ATP; 10 uM MgCl2; 125 uM peptide in reaction buffer (25 mM HEPES (pH7.4); 2 mM Dithiothreitol; 0.015% Brij-35; and 0.5% dimethyl sulfoxide. The IRAK1 activity was optimized similarly, yielding final assay conditions of 3 mM IRAK1; 62.5 uM ATP; 5 uM MgCl2, and 62.5 uM IRAK1 peptide in reaction buffer for 60 min.Assays of compounds for kinase inhibition were performed using inhibitors serially-diluted in dimethyl sulfoxide, which was accomplished with a LabCyte Echo 555 liquid dispenser. 384 well assay plates spotted with compound received 4 ul of a 2× substrate (ATP+peptide) mix in reaction buffer, followed by 4 ul of 2× enzyme diluted in reaction buffer. Reactions were halted at 60 (IRAK1) or 90 (IRAK4) min by addition of 6 ul of detection buffer, containing EDTA (40 nM final concentration), 0.95 ug of the ADP-binding antibody ADP2, ADP tracer (3 nM final concentration), and 25 uM HEPES. Following a 1 hr incubation, fluorescence polarization of the ADP2-antibody TRACER complex was read on a Tecan M1000 plate reader using a 635/20 excitation filter in combination with a 670/20 emission filter.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 443.45, ALogP 3.47, HBA 7, HBD 1, PSA 80.99, QED 0.67
Compound (SMILES): CC(=O)N(C)[C@@H]1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: LFYHKOFPAUGDBK-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.59, ALogP 1.62, HBA 10, HBD 1, PSA 113.6, QED 0.6
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
InChIKey: PNABHVNKIIQLRR-LMNIDFBRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 529.71, ALogP 5.01, HBA 8, HBD 2, PSA 86.28, QED 0.33
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)CC1
InChIKey: NIIBPFADTOPKBI-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 365.4, ALogP 2.2, HBA 7, HBD 3, PSA 132.25, QED 0.65
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)(=O)NC(c1ccccc1)c1ccccc1
InChIKey: XFDISOWFDDDBCL-BVYCBKJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric ee AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 206.31 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.57, ALogP 5.09, HBA 3, HBD 1, PSA 55.4, QED 0.7