lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc(=O)oc2c1
InChIKey: VZBSCWDKCMOJCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 388.4, ALogP 1.63, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Cl)ncn1
InChIKey: KWIZJTLRQLEMEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by lance assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 370.24, ALogP 5.17, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2ccc(F)cc2)c(=O)o1
InChIKey: YNHXGRPTMCUEPR-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.25, ALogP 2.69, HBA 4, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(N(C)C)s1)=[O+][B-](F)(F)O2
InChIKey: CMMJTGLSJBLIPS-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.16
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2ccc(N(C)C)s2)c(=O)o1
InChIKey: WSWVHEGREQNOPI-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 305.36, ALogP 2.68, HBA 6, HBD 1, PSA 70.75, QED 0.69
Compound (SMILES): Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(Br)s1)=[O+][B-](F)(F)O2
InChIKey: CCMDLLPRXVSUGI-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.98
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2ccc(Br)s2)c(=O)o1
InChIKey: WFUKGGYKYBUUJK-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 341.18, ALogP 3.37, HBA 5, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): Cc1nc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)nc3C)ccc2s1
InChIKey: QBATWTOFDFHEDZ-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 HEK293 cells assessed as inhibition of capsaicin-induced calcium influx by whole cell patch clamp assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 377.44, ALogP 5.37, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)O
InChIKey: DUYQEARXOLBXOJ-VGPFALITSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]NT(8-13) from wild type human NTR1 expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 831.03, ALogP -0.76, HBA 10, HBD 12, PSA 335.27, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FMWPNVFPKCUWHA-VGPFALITSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]NT(8-13) from wild type human NTR1 expressed in HEK293 cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 831.03, ALogP -0.76, HBA 10, HBD 12, PSA 335.27, QED 0.03
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: AGCKRBKIEACUSP-VGPFALITSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]NT(8-13) from wild type human NTR1 expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 831.03, ALogP -0.76, HBA 10, HBD 12, PSA 335.27, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3
InChIKey: CMCIRTPGPAKLJS-YTNDVNQYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]NT(8-13) from wild type human NTR1 expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 881.09, ALogP -0.32, HBA 10, HBD 13, PSA 344.06, QED 0.04
Compound (SMILES): CC(C)c1ccc(OCC2[C@H]3CN(Cc4nc5ccccc5n4C)C[C@@H]23)cc1
InChIKey: NLLIYFVKRLKJBW-WCRBZPEASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.52, ALogP 4.45, HBA 4, HBD 0, PSA 30.29, QED 0.64
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4ccc(Cl)cc4)[C@@H]3C2)nc2ccccc21
InChIKey: ARALLKJJFONPRY-JWTNVVGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 367.88, ALogP 3.98, HBA 4, HBD 0, PSA 30.29, QED 0.68
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4ccc(Cl)cc4F)[C@@H]3C2)nc2ccccc21
InChIKey: COZAYWMOVJHAOV-XYPWUTKMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.87, ALogP 4.12, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4ccc(C(F)(F)F)cc4)[C@@H]3C2)nc2ccccc21
InChIKey: WQJWGQOPARVNRN-JWTNVVGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 401.43, ALogP 4.35, HBA 4, HBD 0, PSA 30.29, QED 0.64
Compound (SMILES): O=C(Cc1ccccc1)NCC(=O)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ODVRVGNZEWQPJY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 392.89, ALogP 3.9, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: BUDREMAUSZLRFD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 378.86, ALogP 3.98, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: MDOZGPZABUSJAN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.3, ALogP 4.63, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ROCIAHLXAQYEAV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 396.85, ALogP 4.11, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): N#Cc1ccc(C(=O)NCC(=O)NC(c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: JVOWBHDCJOSBIJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.87, ALogP 3.85, HBA 3, HBD 2, PSA 81.99, QED 0.66
Compound (SMILES): COc1ccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccc(OC)cc2)cc1
InChIKey: AGQQFHRGGSZZEV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 422.46, ALogP 3.48, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): CCC(NC(=O)CNC(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: ZRBPKVXRBNGQTN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 314.36, ALogP 2.82, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ccncc1
InChIKey: MPYXFPRJIAJIQW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 363.39, ALogP 2.86, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1cccnn1
InChIKey: BESWAUVYRXNIKU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.38, ALogP 2.25, HBA 4, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ncccn1
InChIKey: MOSUHGCZZUVJGU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.38, ALogP 2.25, HBA 4, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3Cl)CC2)CC1
InChIKey: RVMQZHDDVVRTFF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 459.42, ALogP 4.94, HBA 4, HBD 1, PSA 44.27, QED 0.6
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1
InChIKey: RCRAYIPXTHUIJR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.53, ALogP 3.54, HBA 6, HBD 1, PSA 87.41, QED 0.49
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1
InChIKey: XRBAANKNSRDGQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.97, ALogP 4.19, HBA 6, HBD 1, PSA 87.41, QED 0.45
Compound (SMILES): N#Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: WRCIAIDMFLNHQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 415.54, ALogP 3.5, HBA 5, HBD 1, PSA 68.06, QED 0.71
Compound (SMILES): COc1ccc2c(CC(=O)Nc3ccccc3S(N)(=O)=O)cc(=O)oc2c1
InChIKey: UMSHADJXWKDJSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 388.4, ALogP 1.63, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): COc1ccc2c(CC(=O)NNc3ccc(S(N)(=O)=O)cc3)cc(=O)oc2c1
InChIKey: NQHHVWHZFBPDRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 403.42, ALogP 1.13, HBA 7, HBD 3, PSA 140.73, QED 0.41
Compound (SMILES): Cc1cc2c(c(=O)o1)C(/C=C/C=C1/N(C)c3ccccc3C1(C)C)=[O+][B-](F)(F)O2
InChIKey: APVOBDOYLZLFEQ-PFMZDYLOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.2
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/C=C2/N(C)c3ccccc3C2(C)C)c(=O)o1
InChIKey: BXUIKZAMCHNJEM-PFMZDYLOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.4, ALogP 3.7, HBA 5, HBD 1, PSA 70.75, QED 0.67
Compound (SMILES): Cc1cc2c(c(=O)o1)C(/C=C/C=C/c1ccc(N(C)C)cc1)=[O+][B-](F)(F)O2
InChIKey: KEUNQMMDBDLPKC-YDFGWWAZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 373.16
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/C=C/c2ccc(N(C)C)cc2)c(=O)o1
InChIKey: IFQHGOSWCOKDPQ-YDFGWWAZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.36, ALogP 3.17, HBA 5, HBD 1, PSA 70.75, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C=C/C2=[O+][B-](F)(F)Oc3cc(C)oc(=O)c32)cc1
InChIKey: VSTCSAGNVHEWFX-GGWOSOGESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.12
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)ccc1C(=O)Nc1ccc2cccnc2c1
InChIKey: SPVRNTZJWSWACV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 5, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4ccccc4)[C@@H]3C2)nc2ccccc21
InChIKey: PEDAFARKKUXKIS-JWTNVVGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 333.44, ALogP 3.33, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): c1ccc(OCC2[C@H]3CN(Cc4nc5ccccc5s4)C[C@@H]23)cc1
InChIKey: WBVLWNTYBPPISB-SJPCQFCGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.46, ALogP 4.05, HBA 4, HBD 0, PSA 25.36, QED 0.7
Compound (SMILES): c1ccc(OCC2[C@H]3CN(Cc4cn5ccccc5n4)C[C@@H]23)cc1
InChIKey: PFIYEDTVQPPLAI-DFNIBXOVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 3.09, HBA 4, HBD 0, PSA 29.77, QED 0.72
Compound (SMILES): c1ccc(OCC2[C@H]3CN(Cc4cnc5ccccc5c4)C[C@@H]23)cc1
InChIKey: YDELNLPCFPCQQX-WCRBZPEASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 330.43, ALogP 3.99, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): c1ccc(OCC2[C@H]3CN(Cc4nc5ccccc5n4C4CC4)C[C@@H]23)cc1
InChIKey: LQDSOGXLKLRTLO-YOFSQIOKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.47, ALogP 4.13, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4ccc(Cl)cn4)[C@@H]3C2)nc2ccccc21
InChIKey: NEMXIGWAGKMPLI-XYPWUTKMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 368.87, ALogP 3.38, HBA 5, HBD 0, PSA 43.18, QED 0.69
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4ccc(Cl)nc4)[C@@H]3C2)nc2ccccc21
InChIKey: HRIUMMSQJIKREG-XYPWUTKMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 368.87, ALogP 3.38, HBA 5, HBD 0, PSA 43.18, QED 0.65
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4ccc(C(F)(F)F)cn4)[C@@H]3C2)nc2ccccc21
InChIKey: DTMCLRWXKBKQIR-XYPWUTKMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.42, ALogP 3.74, HBA 5, HBD 0, PSA 43.18, QED 0.65
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4ccc(C(F)(F)F)cc4)[C@@H]3C2)nc2ncccc21
InChIKey: QIUAKUUKOPXXCA-SJPCQFCGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.42, ALogP 3.74, HBA 5, HBD 0, PSA 43.18, QED 0.65
Compound (SMILES): C#CNC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(OCCN(C)C)cc2)c(=O)n1CC
InChIKey: KCJLPAPNPPTIHO-XBJGNNPPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 425.51, ALogP 0.1, HBA 8, HBD 2, PSA 99.39, QED 0.46
Compound (SMILES): CCn1c(=O)/c(=C\Nc2ccc(OCCN(C)C)cc2)s/c1=C(/C#N)C(=O)NCC(F)F
InChIKey: YPPNNZHHZBVSQS-LRAWPCGGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 465.53, ALogP 0.78, HBA 8, HBD 2, PSA 99.39, QED 0.54
Compound (SMILES): CCn1c(=O)/c(=C\Nc2ccc(CCN3CCCC3)cc2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIKey: PSZRHKVUKTZGRB-DWKLJOBNSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 493.56, ALogP 1.77, HBA 7, HBD 2, PSA 90.16, QED 0.59
Compound (SMILES): CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccccc2F)c(=O)n1CC
InChIKey: IAQKTFXXNGYFFJ-DECHVDIESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.4, ALogP 1.16, HBA 7, HBD 1, PSA 84.12, QED 0.81
Compound (SMILES): CCn1c(=O)/c(=C\Nc2ccccc2)s/c1=C(/C#N)C(=O)N1CCCC1
InChIKey: SUQKLEASBBZJQK-MDANOKLJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 368.46, ALogP 1.08, HBA 6, HBD 1, PSA 78.13, QED 0.88
Compound (SMILES): CN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1=O
InChIKey: URAFNKWYZINOOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.41, ALogP 2.35, HBA 5, HBD 2, PSA 95.42, QED 0.71
Compound (SMILES): CCN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1=O
InChIKey: PBZCVULNNNFCSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.43, ALogP 2.74, HBA 5, HBD 2, PSA 95.42, QED 0.68
Compound (SMILES): CC(C)N1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1=O
InChIKey: LQRHHCHTXASMRR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.46, ALogP 3.13, HBA 5, HBD 2, PSA 95.42, QED 0.66
Compound (SMILES): O=C1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CN1
InChIKey: RJRJCEILQXCOQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 380.38, ALogP 2.01, HBA 5, HBD 3, PSA 104.21, QED 0.64
Compound (SMILES): CCCCc1ccc(-c2ccc3c4c([nH]c3c2)-c2cc(O)c(C(=O)O)cc2CC4)cc1
InChIKey: GKYMXBODVBKZEI-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 411.5, ALogP 6.35, HBA 2, HBD 3, PSA 73.32, QED 0.36
Compound (SMILES): CCCOc1ccc(-c2ccc3c4c([nH]c3c2)-c2cc(O)c(C(=O)O)cc2CC4)cc1
InChIKey: IRLOQYRDNSOUOJ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 413.47, ALogP 5.79, HBA 3, HBD 3, PSA 82.55, QED 0.39
Compound (SMILES): COCc1ccc(-c2ccc3c4c([nH]c3c2)-c2cc(O)c(C(=O)O)cc2CC4)cc1
InChIKey: JFLMBIQWEWWTSI-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 399.45, ALogP 5.15, HBA 3, HBD 3, PSA 82.55, QED 0.44
Compound (SMILES): CCCOc1cccc(-c2ccc3c4c([nH]c3c2)-c2cc(O)c(C(=O)O)cc2CC4)c1
InChIKey: DBNZSOVQWQLTIB-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 413.47, ALogP 5.79, HBA 3, HBD 3, PSA 82.55, QED 0.39
Compound (SMILES): Clc1ccc(CN(Cc2ccc(Cl)s2)n2ccnc2)c(Cl)c1
InChIKey: BEEAEOAHTZJOBR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 372.71, ALogP 5.24, HBA 4, HBD 0, PSA 21.06, QED 0.61
Compound (SMILES): c1ccc(CN(Cc2cccc3ccsc23)n2ccnc2)cc1
InChIKey: SMZYRZCGHPXJCD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 4.44, HBA 4, HBD 0, PSA 21.06, QED 0.54
Compound (SMILES): Clc1ccc(CN(Cc2cccc3ccsc23)n2ccnc2)c(Cl)c1
InChIKey: WEXVQCQOUIGLFU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.32, ALogP 5.74, HBA 4, HBD 0, PSA 21.06, QED 0.43
Compound (SMILES): Clc1ccc(CC(Cc2ccc(-c3ccccc3)cc2)n2ccnc2)s1
InChIKey: FYMXFZZDNDHBPS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 378.93, ALogP 6.29, HBA 3, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): Clc1ccc(CC(Cc2ccccc2)n2ccnc2)s1
InChIKey: OZSAQRPUZCLBDH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 302.83, ALogP 4.62, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): CCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: PSFOXKHONDMYHK-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]SCH23390 from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.47, ALogP 4.92, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: IHDFATFMTYOPPY-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]SCH23390 from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 5.7, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCCCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: KWMUKPVHQQVHLC-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]SCH23390 from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.56, ALogP 6.09, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CNC(=O)OCc2ccccc2)c1-3
InChIKey: XDMMFCGVZPFDKE-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]SCH23390 from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 5.05, HBA 5, HBD 1, PSA 67.87, QED 0.39
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(=O)CCC(=O)Oc2cccc4c2-c2cccc5c2[C@@H](C4)N(CCC)CC5)cc1-3
InChIKey: BCYVFMPPKQJVKU-LQFQNGICSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]SCH23390 from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 640.82, ALogP 8.04, HBA 6, HBD 0, PSA 59.08, QED 0.14
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(=O)CCCC(=O)Oc2cccc4c2-c2cccc5c2[C@@H](C4)N(CCC)CC5)cc1-3
InChIKey: MFYPDFYITWHTII-FZNHDDJXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]SCH23390 from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 654.85, ALogP 8.43, HBA 6, HBD 0, PSA 59.08, QED 0.13
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1ccncn1
InChIKey: NFAFJKYJUBQQSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by lance assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 335.8, ALogP 4.52, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(N2CCOCC2)ncn1
InChIKey: MOFGIVYSUWJCHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by lance assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 420.9, ALogP 4.36, HBA 7, HBD 1, PSA 68.1, QED 0.53
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(NN2CCOCC2)ncn1
InChIKey: XJMUUEMSIJHHBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by lance assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 435.92, ALogP 4.18, HBA 8, HBD 2, PSA 80.13, QED 0.49
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3c(C)cccc3Cl)nc3ccccc32)ncn1
InChIKey: INMCMWSTQIGBFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by lance assay
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.04, ALogP 6.05, HBA 7, HBD 2, PSA 70.9, QED 0.26
Compound (SMILES): CC(=O)N(C)c1cccc(Nc2nc(NCCc3cccs3)ncc2-c2nn[nH]n2)c1
InChIKey: GZIRZWYLRVDXGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 435.52, ALogP 3.1, HBA 9, HBD 3, PSA 124.61, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1
InChIKey: BMCKWRUTJXVUFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.57, ALogP 2.56, HBA 6, HBD 2, PSA 84.57, QED 0.62
Compound (SMILES): CCCN(CC1CC1)c1nc(NC(C)c2ccccc2)ncc1C#N
InChIKey: MQCGWEBGUUSVOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.46, ALogP 4.15, HBA 5, HBD 1, PSA 64.84, QED 0.78
Compound (SMILES): COc1cccc(Nc2nc(NC(C)c3ccccc3)ncc2C#N)c1
InChIKey: AWFBHHWLICFNAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 345.41, ALogP 4.27, HBA 6, HBD 2, PSA 82.86, QED 0.69
Compound (SMILES): CC(Nc1ncc(C#N)c(N2CCc3ccccc3C2)n1)c1ccccc1
InChIKey: UJKARJPMQQXALD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 355.45, ALogP 4.08, HBA 5, HBD 1, PSA 64.84, QED 0.76
Compound (SMILES): CNCC[C@H](c1ccccc1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIKey: BDOFPOSOPQRCSW-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 326.42, ALogP 3.8, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CNCC[C@H](c1cccc(F)c1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIKey: LQYWRHPJMNCEEY-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 344.4, ALogP 3.94, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CNCC[C@H](c1cc(F)cc(Cl)c1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIKey: VLIFAHMVTGLJCP-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 378.85, ALogP 4.59, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CNCC[C@H](c1cccc(Cl)c1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIKey: BTDNKAUJHUIUPT-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.86, ALogP 4.45, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN(C)C(=O)CN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1=O
InChIKey: MMQKXGDYQHMHSZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 465.49, ALogP 1.81, HBA 6, HBD 2, PSA 115.73, QED 0.57
Compound (SMILES): CN1CC(c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c(O)c3ncccc23)CC1=O
InChIKey: JQHRBYOCKAFRDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 472.5, ALogP 1.75, HBA 7, HBD 2, PSA 129.56, QED 0.58
Compound (SMILES): CCN1CC(c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c(O)c3ncccc23)CC1=O
InChIKey: YSIMBNDIQQVRNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 486.53, ALogP 2.14, HBA 7, HBD 2, PSA 129.56, QED 0.55
Compound (SMILES): CCCCc1ccc(-c2ccc3c4c([nH]c3c2)-c2ccc(C(=O)O)cc2CC4)cc1
InChIKey: ZOVZYPPEVXLPOY-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 395.5, ALogP 6.64, HBA 1, HBD 2, PSA 53.09, QED 0.4
Compound (SMILES): CCCCc1ccc(-c2ccc3c4c([nH]c3c2F)-c2ccc(C(=O)O)cc2CC4)cc1
InChIKey: INVHKKQZPYHSEW-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 413.49, ALogP 6.78, HBA 1, HBD 2, PSA 53.09, QED 0.38
Compound (SMILES): CCCCc1ccc(-c2ccc3c4c([nH]c3c2)-c2ccc(-c3nnn[nH]3)cc2CC4)cc1
InChIKey: ATNSPSNGPPLIHZ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.53, ALogP 6.12, HBA 3, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): CCCCc1ccc(-c2ccc3c4c([nH]c3c2)-c2ccc(C(N)=O)cc2CC4)cc1
InChIKey: OBBPIWXGASAMQC-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.52, ALogP 6.04, HBA 1, HBD 2, PSA 58.88, QED 0.43
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CC2)OCCO3)nc(C#N)nc1OCC1CCN(C)CC1
InChIKey: VSXHUXZKABYCMR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG in HEK293 cells
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 458.56, ALogP 1.77, HBA 9, HBD 2, PSA 121.63, QED 0.63
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCCC3)CC2)nc(C#N)nc1OCC1CCN(C)CC1
InChIKey: DNXFWYRQYCSNTA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG in HEK293 cells
Measurement: IC50 = 1455 nM (pChEMBL 5.840000152587891)
Descriptors: MW 454.62, ALogP 3.59, HBA 7, HBD 2, PSA 103.17, QED 0.65
Compound (SMILES): CNC(=O)c1c(NCC2OCC3(CCC3)CO2)nc(C#N)nc1OCC1CCN(C)CC1
InChIKey: OMKHPTMZDIWOCX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.54, ALogP 1.38, HBA 9, HBD 2, PSA 121.63, QED 0.64
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccccc43)sc2C(=O)N1
InChIKey: SZTVXAQXPXQNER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 315.4, ALogP 2.74, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4c(F)cccc43)sc2C(=O)N1
InChIKey: AZRXDCRMKBFXJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 16840 nM (pChEMBL 4.769999980926514)
Descriptors: MW 333.39, ALogP 2.88, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4cc(F)ccc43)sc2C(=O)N1
InChIKey: HNSOGDUWLXEKNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 333.39, ALogP 2.88, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): Cc1ccc2c(c1)OCCN2c1nc2c(s1)C(=O)NC(C)(C)C2
InChIKey: MGNXUQFHBQFVAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.43, ALogP 3.05, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4cc(Br)ccc43)nc2C1
InChIKey: LTVKSUQPGSAPPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 393.31, ALogP 4.59, HBA 5, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnco1
InChIKey: SRGOKBDAYNCSOV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 258.32, ALogP 3.45, HBA 4, HBD 0, PSA 55.99, QED 0.54
Compound (SMILES): Cc1cc(-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)N4)n[nH]1
InChIKey: DRKOUHSEDVEHEG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 281.32, ALogP 2.49, HBA 3, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): COC[C@H]1OC(=O)/C(=C\NCCCCC(NC(C)=O)C(=O)O)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
InChIKey: LIQNCOKSPOYKIE-IOKKHOLKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3 kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 616.66, ALogP 1.81, HBA 11, HBD 4, PSA 194.63, QED 0.15
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: DILDHNKDVHLEQB-XSSYPUMDSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human recombinant soluble adenylyl cyclase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 288.39, ALogP 3.31, HBA 3, HBD 3, PSA 60.69, QED 0.64
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCN1CCOCC1
InChIKey: HFUGPBREWMAERV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1a receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 440.55, ALogP 4.62, HBA 6, HBD 0, PSA 52.41, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c2c1
InChIKey: OILTUMHJBKNARM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.47, ALogP 5.57, HBA 4, HBD 2, PSA 67.01, QED 0.36
Compound (SMILES): COc1ccc2c(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c[nH]c2c1
InChIKey: XBVLAXJXAJJUCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 407.47, ALogP 5.57, HBA 4, HBD 2, PSA 67.01, QED 0.36
Compound (SMILES): COc1ccc(NC(=S)N2CCOC(C3=CCCN(C)C3)C2)cc1
InChIKey: FRVVRIWPLGATRV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor Wistar rat cortex synaptosomal membrane
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 347.48, ALogP 2.35, HBA 4, HBD 1, PSA 36.97, QED 0.67
Compound (SMILES): CC(=O)c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: FWLCHNFMZCXYAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 357.44, ALogP 2.94, HBA 6, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4cc(-c5ccccc5)ccc43)nc2C1
InChIKey: VUKYPXBCRAMQFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.51, ALogP 5.5, HBA 5, HBD 0, PSA 42.43, QED 0.58
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ccccc5)cc43)sc2C(=O)N1
InChIKey: HAHKSSZYVFJWCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.5, ALogP 4.41, HBA 5, HBD 1, PSA 54.46, QED 0.7
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(C5CC5)cc43)sc2C(=O)N1
InChIKey: GXKCHXAPRAOLLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 355.46, ALogP 3.62, HBA 5, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CN(C)Cc1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: WBZSSAWCKRYULA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.49, ALogP 2.8, HBA 6, HBD 1, PSA 57.7, QED 0.9
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5cnc[nH]5)cc43)sc2C(=O)N1
InChIKey: HBJZRQDTIYSMSW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 381.46, ALogP 3.13, HBA 6, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5cn[nH]c5)cc43)sc2C(=O)N1
InChIKey: KKPQTTPNOXAYBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 381.46, ALogP 3.13, HBA 6, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cn[nH]c5)cc43)nc2C1
InChIKey: FGYFHSJPCQLYOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 380.47, ALogP 4.22, HBA 6, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ccn[nH]5)cc43)sc2C(=O)N1
InChIKey: XBYNTSRJEKQLDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 381.46, ALogP 3.13, HBA 6, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): Cc1nc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)c[nH]1
InChIKey: KLKZGMKQDCBAEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 395.49, ALogP 3.44, HBA 6, HBD 2, PSA 83.14, QED 0.69
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2ccccc2)c1
InChIKey: YUQMPIQVCSEXLM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 343.39, ALogP 3.97, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2cccs2)o1
InChIKey: LNGGGIGILNPUHI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.45, ALogP 5.17, HBA 5, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): COC(=O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: JKQNNHXFHZHSAS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.44, ALogP 4.29, HBA 7, HBD 0, PSA 95.18, QED 0.29