lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc(O)c2[nH]1
InChIKey: RWBDYOUHRBKWMC-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 543.67, ALogP 3.13, HBA 8, HBD 6, PSA 121.88, QED 0.15
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: FTILCKRWMSJYSB-ZWEKWIFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu-opioid receptor transfected in CHO-K1 cell by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.6, ALogP 3.96, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: ZHKYFXNJJRCRFO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 558, ALogP 5.71, HBA 6, HBD 1, PSA 62.11, QED 0.32
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(F)cc3)CC2)cc1
InChIKey: AGELGZUNOBHRLJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 491.01, ALogP 6, HBA 4, HBD 1, PSA 49.64, QED 0.36
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: LNTJQFBTDQICKN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 507.47, ALogP 6.52, HBA 4, HBD 1, PSA 49.64, QED 0.32
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NPSUKLHLCCMRQW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 507.47, ALogP 6.52, HBA 4, HBD 1, PSA 49.64, QED 0.32
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: CYCDARWXZPYIBX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.02, ALogP 6.76, HBA 5, HBD 1, PSA 58.87, QED 0.27
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: OJICYBSWSZGRFB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.02, ALogP 6.76, HBA 5, HBD 1, PSA 58.87, QED 0.27
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc2cn[nH]c2cc1Cl
InChIKey: BIWXFLAZRBTWMI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Antagonist activity at mouse TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 296.68, ALogP 4.9, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): Cc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: NXFIEIXVSJMOQL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 276.26, ALogP 4.56, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): O=C(N[C@H](CO)c1ccc(Cl)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: KPLDUFFSXVTMOF-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.37, ALogP 3.18, HBA 6, HBD 3, PSA 99.61, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc2cc[nH]c2c1
InChIKey: WQZCQSZZPWAGRX-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.52, ALogP 3.38, HBA 5, HBD 3, PSA 95.17, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(Cl)c(F)c1
InChIKey: XHQBOSUFOHFXGZ-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.92, ALogP 3.69, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): CC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(C#N)c(Cl)c1
InChIKey: CCQSGDMLTCISMB-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.96, ALogP 3.81, HBA 6, HBD 2, PSA 103.17, QED 0.71
Compound (SMILES): CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: JRRKWFRTDFOWAB-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 502.62, ALogP 3.96, HBA 7, HBD 6, PSA 132.63, QED 0.17
Compound (SMILES): CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
InChIKey: HJLOLWXGFOKVSM-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 578.71, ALogP 5.63, HBA 7, HBD 6, PSA 132.63, QED 0.11
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: JSWMYIDCXMVIHJ-ZWEKWIFMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 486.49, ALogP 5.27, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)N1CCN[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: BEEJIBZAJIEISV-HBFSDRIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu-opioid receptor transfected in CHO-K1 cell by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.47, ALogP 2.05, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: LWDJYEJRZVMWMH-HBFSDRIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu-opioid receptor transfected in CHO-K1 cell by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.36, ALogP 3.35, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H]1CCC[C@@H]2N1CCCC1
InChIKey: PAVYSOUZQLFNIW-QKNQBKEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: PPHJNQDDPYIFET-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Antagonist activity at mouse TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 292.26, ALogP 4.26, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc2cn[nH]c2cc1OCC1CC1
InChIKey: BZTMKWCWKFEAKS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Antagonist activity at mouse TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 332.33, ALogP 5.04, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): FC(F)(F)Oc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: XOQQYLAKAJMBHH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Antagonist activity at mouse TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 346.23, ALogP 5.15, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc3c(NCP(=O)(O)O)ncnc3s2)cc1
InChIKey: XFTKJMGEXNVSAO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.33, ALogP 3.21, HBA 5, HBD 3, PSA 95.34, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)OC(C)(C)C)CC1
InChIKey: CJBOUVOUANDQQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2L receptor expressed in FlpIn CHO cells assessed as inhibition of dopamine-induced ERK1/2 phosphorylation treated for 30 mins prior to dopamine stimulation for 5 mins by AlphaScreen assay
Measurement: IC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 335.45, ALogP 2.34, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)OC(C)(C)C)CC1
InChIKey: LJPFHXAKXNKRIV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2L receptor expressed in FlpIn CHO cells assessed as induction of ERK1/2 phosphorylation by AlphaScreen assay
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 349.48, ALogP 2.73, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)OC(C)(C)C)CC1
InChIKey: KONGZRYXSLUXFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2L receptor expressed in FlpIn CHO cells assessed as induction of ERK1/2 phosphorylation by AlphaScreen assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 363.5, ALogP 3.12, HBA 5, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)OC(C)(C)C)CC1
InChIKey: VKNBNIUPOKNKDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2L receptor expressed in FlpIn CHO cells assessed as induction of ERK1/2 phosphorylation by AlphaScreen assay
Measurement: EC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 377.53, ALogP 3.51, HBA 5, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNC(=O)OC(C)(C)C)CC1
InChIKey: MDOWWNIPKFDTJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2L receptor expressed in FlpIn CHO cells assessed as inhibition of dopamine-induced ERK1/2 phosphorylation treated for 30 mins prior to dopamine stimulation for 5 mins by AlphaScreen assay
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.56, ALogP 3.9, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): O=C(/C=C/C#Cc1ccccc1)NC1=C(C(=O)O)CCCC1
InChIKey: OSXLZFYQTTVPCW-NTUHNPAUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 295.34, ALogP 2.62, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O
InChIKey: YHYKUSGACIYRML-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 409.42, ALogP 1.42, HBA 6, HBD 2, PSA 117.75, QED 0.79
Compound (SMILES): O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: NPDKXVKJRHPDQT-IYARVYRRSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at recombinant human DP1 receptor expressed in CHO-K1 cells assessed as increase in intracellular cAMP level after 1 hr incubation by HTRF method
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 431.92, ALogP 5.52, HBA 4, HBD 1, PSA 76.07, QED 0.59
Compound (SMILES): O.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: TWFRCSHLWKJBQH-UXQCFNEQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q8RL90
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 348.38, ALogP -1.14, HBA 6, HBD 3, PSA 128.28, QED 0.55
Compound (SMILES): CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1
InChIKey: MPYACSQFXVMWNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 389.46, ALogP 3.23, HBA 5, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
InChIKey: RIJLVEAXPNLDTC-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as inhibition of IFN-alpha-induced STAT-3 phosphorylation preincubated for 45 mins followed by IFN-alpha addition measured after 15 mins by FACS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.51, ALogP 1.98, HBA 7, HBD 1, PSA 96.67, QED 0.67
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChIKey: CMJCXYNUCSMDBY-ZDUSSCGKSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 540.02, ALogP 3.91, HBA 9, HBD 3, PSA 140.13, QED 0.37
Compound (SMILES): CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1
InChIKey: QSPOQCXMGPDIHI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 458.61, ALogP 5.01, HBA 4, HBD 1, PSA 79, QED 0.63
Compound (SMILES): COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIKey: QRPZBKAMSFHVRW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human liver microsome CYP2C8 using paclitaxel as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.49, ALogP 1.63, HBA 8, HBD 1, PSA 126.31, QED 0.34
Compound (SMILES): c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1
InChIKey: HKHCSWPSUSWGLI-CABCVRRESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 209.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: GYQYAJJFPNQOOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.72, ALogP 2.7, HBA 10, HBD 3, PSA 121.11, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](C)NC1=O
InChIKey: HDHDTKMUACZDAA-PHNIDTBTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using low doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1117.33
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
InChIKey: KXBDTLQSDKGAEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 423.45, ALogP 4.25, HBA 7, HBD 3, PSA 97.4, QED 0.33
Compound (SMILES): Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1
InChIKey: UPZWINBEAHDTLA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.77, ALogP 4.08, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.Cl.Cl
InChIKey: VFRAXTZDILCRKY-OWRGXFNZSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3-mediated sodium-dependant hydrogen ion antiport in Opossum kidney cells preincubated in NH4Cl-HEPES buffer containing BCECF-AM dye followed by washout with ammonium free HEPES and subsequent addition of compound in presence of NHE1 antagonist EIPA by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1145.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NSTRIRCPWQHTIA-DTRKZRJBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 988.18, ALogP -2.5, HBA 13, HBD 10, PSA 362.51, QED 0.07
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2
InChIKey: KXGCNMMJRFDFNR-WDRJZQOASA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1526.77
Compound (SMILES): CCOC1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIKey: ULLNJSBQMBKOJH-VIVFLBMVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.59, ALogP 4.5, HBA 6, HBD 1, PSA 66.38, QED 0.39
Compound (SMILES): CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
InChIKey: WDLWHQDACQUCJR-PBFPGSCMSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.43, ALogP 0.71, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1
InChIKey: UKZRGBUTBINTPD-LOSJGSFVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.1, ALogP 3.8, HBA 5, HBD 2, PSA 69.61, QED 0.59
Compound (SMILES): Fc1ccc(Oc2nccc3[nH]ccc23)cc1
InChIKey: ISIATOZGACZZRA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS/competitive screening assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 228.23, ALogP 3.49, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): C/C(CC(=O)c1ccccc1)=N/n1cnc2c(c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)c1=N
InChIKey: PZZJEQYEPHFHAO-STIRGTNZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 603.5, ALogP 4.88, HBA 8, HBD 2, PSA 136.19, QED 0.2
Compound (SMILES): CC1=NN2C=Nc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)C2=NC(c2ccccc2)=C1
InChIKey: WDRUXIHVCWZQCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 585.49, ALogP 5.71, HBA 7, HBD 1, PSA 105.41, QED 0.33
Compound (SMILES): Cn1c2c(O)cccc2c(=O)c2c3c(c4c(c21)C=CC(C)(C)O4)C=C(O)C(C)(C)O3
InChIKey: BJTMZDDORNSYCW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) assessed as inhibition of phosphate incorporation into substrate in presence of radiolabeled ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 4.65, HBA 6, HBD 2, PSA 80.92, QED 0.53
Compound (SMILES): Cn1c2c(O)cccc2c(=O)c2c3occc3c3c(c21)C=CC(C)(C)O3
InChIKey: ODAXTUBDQMPXJB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as inhibition of phosphate incorporation into substrate in presence of radiolabeled ATP
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 347.37, ALogP 4.33, HBA 5, HBD 1, PSA 64.6, QED 0.48
Compound (SMILES): COc1c(O)ccc2c(=O)c3c(O)cc4c(c3[nH]c12)C=CC(C)(C)O4
InChIKey: COUZVMMRGYONAQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat DYRK1A assessed as inhibition of phosphate incorporation using GRSRSRSRSRSR and [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 339.35, ALogP 3.29, HBA 5, HBD 3, PSA 91.78, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: UXQGJOGBIHMDHQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate preincubated for 60 mins followed by substrate addition
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 357.84, ALogP 4.08, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1
InChIKey: KVMLMFRXRZLEGU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were evaluated using human tumor cells known to express high levels of EGFR, VEGFR-2 or PDFGR-β using a phosphotyrosine ELISA cytoblot, the data obtained are summarized in Table 1. Compound 1 and compounds known to inhibit a particular RTK were used as positive controls for these assays. The effects of the compounds on cell proliferation were measured in A431 cancer cells known to overexpress EGFR (Table 1).
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 283.33, ALogP 3.62, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): Cl.c1cc(Nc2ncnc3cc4c(cc23)OCCO4)cc(-c2ccco2)c1
InChIKey: GAJQPJGSOQBXHY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP 4.4, HBA 6, HBD 1, PSA 69.41, QED 0.59
Compound (SMILES): Cl.c1cc(Nc2ncnc3cc4c(cc23)OCCO4)cc(-c2cccs2)c1
InChIKey: QBEMGJXUXLYSRK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.43, ALogP 4.87, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCO5)c2)nc1
InChIKey: OROCACAYRSMAEN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 4.21, HBA 6, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): c1ccc(-c2ccnc(Nc3ncnc4cc5c(cc34)OCCO5)n2)cc1
InChIKey: VJKPMBAJPKCXAF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 3.6, HBA 7, HBD 1, PSA 82.05, QED 0.6
Compound (SMILES): c1ccc(-c2csc(Nc3ncnc4cc5c(cc34)OCCO5)n2)cc1
InChIKey: APPXITKFMIHZGN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 4.27, HBA 7, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): Cl.c1cc(Nc2ncnc3cc4c(cc23)OCCO4)cc(-c2ccc[nH]2)c1
InChIKey: UZQBMBDIFFZJGU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 4.14, HBA 5, HBD 2, PSA 72.06, QED 0.58
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O
InChIKey: PNIFOHGQPKXLJE-SDQBBNPISA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 254000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4cccc5[nH]cnc45)c3o2)cc(OC)c1OC
InChIKey: ZWUCWBYYVLQXEP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.44, ALogP 5.14, HBA 7, HBD 2, PSA 94.43, QED 0.4
Compound (SMILES): CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1
InChIKey: BOGKGWCOWBCLCB-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 478.59, ALogP 3.69, HBA 7, HBD 6, PSA 128.87, QED 0.13
Compound (SMILES): c1ccc(-c2ccc3[nH]ncc3c2)cc1
InChIKey: JQHTYMOOIFVIJV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 211.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]ncc2c1
InChIKey: PJYBQLCOMOPZIT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced calcium flux incubated 10 mins prior to capsaicin addition by FLIPR assay relative to control
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.23, ALogP 4.25, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: FQGDIYVVDKJSNC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of juxtamembrane region containing recombinant human N-terminal His6-tagged/GST-tagged TrkA (473 to 796 residues) expressed in baculovirus infected Hi5 cells using TK substrate after 60 mins by HTRF assay
Measurement: IC50 = 119.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 494.56, ALogP 4.15, HBA 9, HBD 1, PSA 104.68, QED 0.35
Compound (SMILES): CC(C)N(Cc1cccc(-c2nccs2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: JGYGLGXRSWCQPC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Kinase Activity Assay: TrkA kinase activity was measured as the ability of the enzyme to phosphorylate a fluorescently labeled peptide substrate. Buffer salts, reagents, and fluorescently labeled peptides were purchased from Carna Biosciences and were of the highest quality available (QSS Assist TRKA_MSA Kit). Enzyme was purchased from Cell Signaling, and was used without further purification. 384-well round bottom assay plates were prepared by the addition of 200 nl of a DMSO solution of compound at various concentrations to final inhibitor concentrations ranging from 100 μM to 0.2 μM. Next, assay buffer (10 μl) containing substrate and ATP were added, followed by addition of 10 μl of enzyme in assay buffer. Final assays concentrations were: [E]=0.37 nM, [S]=1 μM, [ATP]=2 mM. The reactions were incubated at room temperature for 3 hours resulting in approximately 15% substrate phosphorylation and were terminated by the addition of 5 μl of stop buffer.
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.47, ALogP 6.15, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): O=C1NCCc2nc(OCc3cccc(F)c3)ccc21
InChIKey: FMUAFDSEYCJYKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Positive allosteric modulator activity at rat mGlu6 receptor expressed in HEK293 cells assessed as glutamate-induced GIRK channel-mediated thallium flux treated 140s prior to gluatamate challenge by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.28, ALogP 2.09, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3CC(c3cn[nH]c3)CC4)cn2)c1
InChIKey: NRJLSFKZAQFLCT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 412.46, ALogP 2.77, HBA 6, HBD 3, PSA 128.07, QED 0.46
Compound (SMILES): CC1CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: DTMLASFEUYRUGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 335.41, ALogP 3.03, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: CMSVKLVKNBMOSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 349.44, ALogP 3.42, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CC1(CO)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: SXIQTGHCRRJBCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 365.44, ALogP 2.39, HBA 5, HBD 3, PSA 95.83, QED 0.65
Compound (SMILES): COc1cc2ccnc(Oc3ccc(F)cc3)c2cc1OC
InChIKey: AHHGHXFTQVZBPO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS/competitive screening assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 299.3, ALogP 4.18, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1CN
InChIKey: QUIWZJSYFWGPPN-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 550.66, ALogP 4.98, HBA 7, HBD 6, PSA 132.63, QED 0.13
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1cccc(CN)c1
InChIKey: BBKQWNRTHAAOCF-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 550.66, ALogP 4.98, HBA 7, HBD 6, PSA 132.63, QED 0.13
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccc(CN)cc1
InChIKey: SKADTYBOPRWKKH-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.66, ALogP 4.98, HBA 7, HBD 6, PSA 132.63, QED 0.13
Compound (SMILES): NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: PXGACZIIBAUFAF-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.56, ALogP 3.18, HBA 7, HBD 6, PSA 132.63, QED 0.18
Compound (SMILES): NCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: BXHILAZVUUWFPJ-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488.59, ALogP 3.57, HBA 7, HBD 6, PSA 132.63, QED 0.17
Compound (SMILES): NCCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: OIDYEIRWMIDJOH-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.62, ALogP 3.96, HBA 7, HBD 6, PSA 132.63, QED 0.15
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: UZUFADXRFAFRST-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 417.29, ALogP 3.01, HBA 5, HBD 2, PSA 114.9, QED 0.68
Compound (SMILES): CCO/C=N/c1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JHCDIJLFNUVZDR-ZMOGYAJESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 473.35, ALogP 4.12, HBA 6, HBD 1, PSA 110.47, QED 0.43
Compound (SMILES): N=c1c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1N
InChIKey: RSJSSZYQFYQHIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.33, ALogP 2.1, HBA 7, HBD 3, PSA 132.78, QED 0.4
Compound (SMILES): N#Cc1c(N)nn2cnc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c12
InChIKey: OLFVFQXAJFEPCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 508.36, ALogP 3.2, HBA 8, HBD 2, PSA 145.09, QED 0.38
Compound (SMILES): CCOC(=O)c1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIKey: POBVBOGGRZPTNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 541.39, ALogP 3.32, HBA 9, HBD 1, PSA 134.47, QED 0.34
Compound (SMILES): CCOC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIKey: ZAXZTYYRKHRFJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 555.41, ALogP 3.25, HBA 9, HBD 1, PSA 134.47, QED 0.32
Compound (SMILES): CC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIKey: OHIQSSKEZXNNSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 525.39, ALogP 3.28, HBA 8, HBD 1, PSA 125.24, QED 0.38
Compound (SMILES): CCOC(=O)n1c(=O)nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn21
InChIKey: WGWHUBDOVKDBSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 557.39, ALogP 2.92, HBA 10, HBD 1, PSA 143.58, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nnnc32)cc1
InChIKey: YWRVKUQSWBCUCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 470.31, ALogP 2.54, HBA 8, HBD 1, PSA 121.06, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2N=CN2NC(=O)CN=C32)cc1
InChIKey: XVAUXIJIDQRFIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 499.35, ALogP 2.32, HBA 7, HBD 2, PSA 122.15, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2[nH]c(=O)c(=O)nc32)cc1
InChIKey: KVFDUIOUNPGIGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 513.33, ALogP 1.8, HBA 8, HBD 2, PSA 145.21, QED 0.35
Compound (SMILES): CC1=CC(C)=NN2C=Nc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)C2=N1
InChIKey: NFHGGFVOLNWVNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 523.42, ALogP 4.57, HBA 7, HBD 1, PSA 105.41, QED 0.54
Compound (SMILES): N#CC1=C(N)N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2N=C1
InChIKey: AKEAGBYTGDLWNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 535.39, ALogP 2.97, HBA 9, HBD 2, PSA 155.22, QED 0.53
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CC1CC1C2
InChIKey: SPABBLGEKOWLOG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.4, ALogP 2.64, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2
InChIKey: CZAHTSYZRWGJOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 347.42, ALogP 3.03, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIKey: XFYUTGIEFKGWND-NRFANRHFSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR induction for 2 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 420.56, ALogP 3.91, HBA 5, HBD 2, PSA 78.84, QED 0.61
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CCS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1
InChIKey: GLURFGLYQHSJCV-FQEVSTJZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 455.58, ALogP 3.4, HBA 6, HBD 2, PSA 109.74, QED 0.57
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccsc3)cn21
InChIKey: PNMQDIXULZYDDT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.47, ALogP 3.05, HBA 4, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: QTZUMCMRRPENJM-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 449.91, ALogP 2.66, HBA 6, HBD 3, PSA 99.61, QED 0.65
Compound (SMILES): Fc1ccc(Oc2ncnc3[nH]ccc23)cc1
InChIKey: OSVVWQSAPRHYFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS/competitive screening assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 229.21, ALogP 2.89, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: OJRJASQFNLOAKZ-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.91, ALogP 2.66, HBA 6, HBD 3, PSA 99.61, QED 0.65
Compound (SMILES): NCCOCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: ZVWLZBKDMMRTNF-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.61, ALogP 3.2, HBA 8, HBD 6, PSA 141.86, QED 0.14