lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CNC(=O)c2cccnc2)c2ccccc2O3)cc1
InChIKey: NJHIXFGZOJNQNH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 526.68, ALogP 4.96, HBA 5, HBD 1, PSA 74.77, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CNC(=O)c2ccco2)c2ccccc2O3)cc1
InChIKey: YWUKPHAETCQWQU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 515.65, ALogP 5.16, HBA 5, HBD 1, PSA 75.02, QED 0.51
Compound (SMILES): O=C(NCN1CCC2(CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)Oc2ccccc21)c1ccco1
InChIKey: JSCCWCCYVJNEBD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 527.54, ALogP 4.88, HBA 5, HBD 1, PSA 75.02, QED 0.51
Compound (SMILES): CC(=O)N1CCCC1N1CCC2(CCN(C(=O)Cc3ccc(C(C)(C)C)cc3)CC2)Oc2ccccc21
InChIKey: MVCMQTBKHOREIY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.69, ALogP 5.15, HBA 4, HBD 0, PSA 53.09, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CNC(=O)c2ccccc2)c2ccccc2O3)cc1
InChIKey: JKJXBQWVHJQINB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 525.69, ALogP 5.56, HBA 4, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): O=C(NCN1CCC2(CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)Oc2ccccc21)c1ccccc1
InChIKey: NDMXEKSFQHGBQL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 537.58, ALogP 5.29, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1ccc(C)cc1)c1ccccc1O2
InChIKey: NLXBSIKKWCLBPF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.54, ALogP 3.28, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CCc1ccc(CN2CCC3(CCN(C(=O)CNC(C)=O)CC3)Oc3ccccc32)cc1
InChIKey: ZZFCMBFLUIFMQK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.57, ALogP 3.54, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(CCc1ccc(C(C)C)cc1)c1ccccc1O2
InChIKey: RUUAESCDCSIRAZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 463.62, ALogP 4.14, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1ccc(C(C)(C)C)cc1)c1ccccc1O2
InChIKey: BTUZNCLRDRZZMK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.62, ALogP 4.27, HBA 4, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): CC(=O)NC(C)N1CCC2(CCN(C(=O)Cc3ccc(C(C)(C)C)cc3)CC2)Oc2ccccc21
InChIKey: YBXQERMUFALPPK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.65, ALogP 4.66, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1cccc(Cl)c1)c1ccccc1O2
InChIKey: ZKORVAPMPFVOJG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 441.96, ALogP 3.63, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): COc1cccc(CN2CCC3(CCN(C(=O)CNC(C)=O)CC3)Oc3ccccc32)c1
InChIKey: CCUHMZFDDXPVDM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.54, ALogP 2.98, HBA 5, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1cccc(OC(F)(F)F)c1)c1ccccc1O2
InChIKey: MLMUBNVQPFSUFU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 491.51, ALogP 3.87, HBA 5, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1cccc(C(F)(F)F)c1)c1ccccc1O2
InChIKey: BVNXQGPXNNHHJY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 475.51, ALogP 3.99, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1ccc(F)cc1)c1ccccc1O2
InChIKey: JXLJMOLARNXOID-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 425.5, ALogP 3.11, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1ccc(Cl)cc1)c1ccccc1O2
InChIKey: CFPYFMSURIARLL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.96, ALogP 3.63, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1ccccc1F)c1ccccc1O2
InChIKey: OYNLWCJBOGGUGG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.5, ALogP 3.11, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1ccccc1Cl)c1ccccc1O2
InChIKey: GAQZHAHZCUXJET-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 441.96, ALogP 3.63, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1ccccc1C)c1ccccc1O2
InChIKey: ZZRUJYDSDPJFIS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.54, ALogP 3.28, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CCc1ccccc1CN1CCC2(CCN(C(=O)CNC(C)=O)CC2)Oc2ccccc21
InChIKey: MHBKRUHJDFYEHD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 435.57, ALogP 3.54, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): COc1ccccc1CN1CCC2(CCN(C(=O)CNC(C)=O)CC2)Oc2ccccc21
InChIKey: PGGSLPHGZHYFSX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 437.54, ALogP 2.98, HBA 5, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1cccc(F)c1)c1ccccc1O2
InChIKey: WQXHDBSIMYWLRO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.5, ALogP 3.11, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(CCC(C)C)c1ccccc1O2
InChIKey: ZGTUQTLSLRLHLM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.52, ALogP 2.82, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1ccccc1)c1ccccc1O2
InChIKey: PRLRUWLTLSQZPC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.51, ALogP 2.97, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(CC(C)C)c1ccccc1O2
InChIKey: SEXXPLFQEAIGDG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 2.43, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCCN1CCC2(CCN(C(=O)CNC(C)=O)CC2)Oc2ccccc21
InChIKey: MKWLHPWASGCRHJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(c1ccccc1)c1ccccc1O2
InChIKey: RZXPKWKTBMPCGE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 3.1, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CC(=O)NCC(=O)N1CCC2(CC1)CCN(CCc1ccccc1)c1ccccc1O2
InChIKey: XRDZCRCHJKIKOF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.54, ALogP 3.02, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): COc1ccc(C(F)(F)F)c(C(=O)N2CCN(c3ccc(C(=O)NCCCc4ccccc4)cn3)CC2)c1
InChIKey: PQPXGKDETREGCH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 526.56, ALogP 4.43, HBA 5, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)no2)n1
InChIKey: FHZHLWFMXWYSSV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 438.37, ALogP 2.48, HBA 9, HBD 1, PSA 119.4, QED 0.62
Compound (SMILES): CN1C(=O)C2(S)CCCN2C(=O)C1(S)CO
InChIKey: IVUDJWMUQXUKBA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of protein lysine methyltransferase G9a (unknown origin) by modified ELISA assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 262.36, ALogP -0.67, HBA 5, HBD 3, PSA 60.85, QED 0.55
Compound (SMILES): CN1C(=O)C23CCCN2C(=O)C1(CO)SS3
InChIKey: KZPTVUZXCYSPEZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of protein lysine methyltransferase G9a (unknown origin) by modified ELISA assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 260.34, ALogP -0.14, HBA 5, HBD 1, PSA 60.85, QED 0.67
Compound (SMILES): CN1C(=O)C23CCCN2C(=O)C1(CO)SSS3
InChIKey: WOHIVNUWTATVAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of protein lysine methyltransferase G9a (unknown origin) by modified ELISA assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 292.41, ALogP 0.51, HBA 6, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): CN1C(=O)[C@@]23C[C@@H]4c5ccccc5N[C@@H]4N2C(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)SS3
InChIKey: JWECYLCXHJMUJF-CPUXHMLJSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of protein lysine methyltransferase G9a (unknown origin) by modified ELISA assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 463.7
Compound (SMILES): CN1C(=O)[C@]23C[C@H]4c5ccccc5N[C@H]4N2C(=O)[C@]1(CO[Si](C)(C)C(C)(C)C)SS3
InChIKey: JWECYLCXHJMUJF-XCODNNPBSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of protein lysine methyltransferase G9a (unknown origin) by modified ELISA assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 463.7
Compound (SMILES): CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78S[C@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@@]1(CO)S3
InChIKey: GTWBRYPJUZEXNW-FGOAFJLYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of protein lysine methyltransferase G9a (unknown origin) by modified ELISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 632.72, ALogP 0.04, HBA 10, HBD 4, PSA 145.76, QED 0.37
Compound (SMILES): CN1C(=O)[C@@]2(S)C[C@]3([C@]45C[C@]6(S)C(=O)N(C)[C@](S)(CO)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C(=O)[C@@]1(S)CO
InChIKey: UHHIAVIBKMJOQO-PNVYSBBASA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of protein lysine methyltransferase G9a (unknown origin) by modified ELISA assay
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 700.89, ALogP 0.26, HBA 12, HBD 8, PSA 145.76, QED 0.21
Compound (SMILES): CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@](CO[Si](C)(C)C(C)(C)C)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)SS3
InChIKey: HVIFCIHBNFTNJQ-CVQRZJKKSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of protein lysine methyltransferase G9a (unknown origin) by modified ELISA assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 925.39
Compound (SMILES): CN1C(=O)[C@@H]2C[C@@]3([C@@]45C[C@H]6C(=O)N(C)[C@@H](CO)C(=O)N6[C@@H]4Nc4ccccc45)c4ccccc4N[C@H]3N2C(=O)[C@@H]1CO
InChIKey: VTKYLQGBLDNDHY-KWNAOHCRSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using SAM/biotinylated H3 as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 572.62, ALogP -0.77, HBA 8, HBD 4, PSA 145.76, QED 0.38
Compound (SMILES): N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: AMKACOPNIVQTHQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse FFA1
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 289.33, ALogP 3.17, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): N#CCc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: YACSHFLSGKPHKH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 289.33, ALogP 3.17, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): N#CCOc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: WDCTUSILSCTLQI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 305.33, ALogP 3.01, HBA 3, HBD 1, PSA 70.32, QED 0.86
Compound (SMILES): N#CCOc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: NOGYLTRRRYOVCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 305.33, ALogP 3.01, HBA 3, HBD 1, PSA 70.32, QED 0.86
Compound (SMILES): N#CCc1ccccc1C#Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
InChIKey: JSVOYMFXJNDJPX-MOPGFXCFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 301.35, ALogP 3.34, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): O=C(O)/C=C/c1ccc(C#Cc2ccccc2)cc1
InChIKey: RKMLTNOMIHKPEO-OUKQBFOZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 248.28, ALogP 3.18, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): Cc1ccccc1C#Cc1ccc(/C=C/C(=O)O)cc1
InChIKey: XRUQLFMNOXLOOH-ACCUITESSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 262.31, ALogP 3.49, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC(CC(=O)O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: ULAFHCHXDBFXOV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 264.32, ALogP 3.66, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(O)CC1CCc2cc(C#Cc3ccccc3)ccc21
InChIKey: DSBFXRLZUZXFQQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 276.33, ALogP 3.59, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(O)[C@H]1C[C@@H]1c1ccc(C#Cc2ccccc2)cc1
InChIKey: PIIRJPYVGURZDE-SJORKVTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 262.31, ALogP 3.27, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): Cc1ccccc1C#Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
InChIKey: HLMNWVDVRSMQJU-MSOLQXFVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 276.34, ALogP 3.58, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): Cc1cccc(C#Cc2ccc([C@H]3C[C@@H]3C(=O)O)cc2)c1
InChIKey: QHPCGQIQJJVYJB-MSOLQXFVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 276.34, ALogP 3.58, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): Cc1ccc(C#Cc2ccc([C@H]3C[C@@H]3C(=O)O)cc2)cc1
InChIKey: SZXSOANYKNJORT-MSOLQXFVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 276.34, ALogP 3.58, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): Cc1ccc(C)c(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: XICXBOYXPSBVKG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 278.35, ALogP 3.72, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1cccc(C)c1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: UCKFCXACEDGETH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 278.35, ALogP 3.72, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1cc(Cl)ccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: OKUIEMYUMHZGAO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 298.77, ALogP 4.07, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccc(F)cc2)cc1
InChIKey: NSEOPZUSKUWNSG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 268.29, ALogP 3.24, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: PLDLGKAYRSCSGY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 278.35, ALogP 3.67, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2-c2ccccc2)cc1
InChIKey: SAGLWDVKYHPROP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.39, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2Cl)cc1
InChIKey: UKTPCVVZVZQWEB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 284.74, ALogP 3.76, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2Br)cc1
InChIKey: HPQQWSYRKXWEOA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 329.19, ALogP 3.87, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2C(F)(F)F)cc1
InChIKey: HMVPJCLYENCKSY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 318.29, ALogP 4.12, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2O)cc1
InChIKey: GRJFANIWTKXROZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 266.3, ALogP 2.81, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cccc(O)c2)cc1
InChIKey: SOJAOMYRFPLLMC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 266.3, ALogP 2.81, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): COc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: RDIKOIHDSBIQFU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 280.32, ALogP 3.11, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): COc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: HENHBVFTOYQCOC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 280.32, ALogP 3.11, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2OC(F)(F)F)cc1
InChIKey: YJQCEASZGHVWRM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 334.29, ALogP 4, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cccc(OC(F)(F)F)c2)cc1
InChIKey: PQAUOKVZLLAKTB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 334.29, ALogP 4, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)Cc1ccc(C#Cc2ccccc2)cc1
InChIKey: ITWPCDVQEKZWPC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 236.27, ALogP 2.71, HBA 1, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=C(O)CCCc1ccc(C#Cc2ccccc2)cc1
InChIKey: MRRVIIWBTOHOHH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 264.32, ALogP 3.49, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1cc2c(NCc3cccnc3N(C)S(C)(=O)=O)ncnc2[nH]1
InChIKey: LXXIFYVVYROXSL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 346.42, ALogP 1.67, HBA 6, HBD 2, PSA 103.87, QED 0.73
Compound (SMILES): CN(c1ncccc1CNc1ncnc2[nH]ccc12)S(C)(=O)=O
InChIKey: PCYSSBDVKUPKCJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.39, ALogP 1.36, HBA 6, HBD 2, PSA 103.87, QED 0.73
Compound (SMILES): Fc1ccccc1Nc1ncnc2[nH]ncc12
InChIKey: MEYYGZBRFGDWPZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 229.22, ALogP 2.24, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): CN(c1ncccc1CNc1c(Br)cnc2[nH]c(-c3ccc(F)cc3)nc12)S(C)(=O)=O
InChIKey: PBCVYFSFCFGZOT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 505.37, ALogP 3.93, HBA 6, HBD 2, PSA 103.87, QED 0.41
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)cc12
InChIKey: OBDQDVJBUMEZAF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 428.39, ALogP 5.49, HBA 3, HBD 3, PSA 69.81, QED 0.38
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3cccnc3)cc12
InChIKey: NGVBWWVRVRKHQO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 411.39, ALogP 4.75, HBA 4, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(C#N)cnc2[nH]c(-c3ccc(F)cc3)cc12
InChIKey: KTPJZSHOXLWCOW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 385.4, ALogP 4.34, HBA 4, HBD 3, PSA 93.6, QED 0.49
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(N4CCOCC4)cc3)cc12
InChIKey: VHPUVIGQSMCXKT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 495.51, ALogP 5.19, HBA 5, HBD 3, PSA 82.28, QED 0.36
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(N4CCOCC4)nc3)cc12
InChIKey: BXEMLQBVDNZSNE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 496.49, ALogP 4.58, HBA 6, HBD 3, PSA 95.17, QED 0.37
Compound (SMILES): Fc1cc(F)cc(Nc2c(C(F)(F)F)cnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)c1
InChIKey: UUUWGYOSJVGVMJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 474.43, ALogP 6.11, HBA 4, HBD 2, PSA 53.18, QED 0.35
Compound (SMILES): COc1cc(N2CCOCC2)ccc1-c1cc2c(Nc3ccccc3C#N)c(C(F)(F)F)cnc2[nH]1
InChIKey: JLOBRKHPAVIWJM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 493.49, ALogP 5.71, HBA 6, HBD 2, PSA 86.2, QED 0.37
Compound (SMILES): CN1Cc2cccc(Nc3c(C(F)(F)F)cnc4[nH]c(-c5ccc(F)cc5)cc34)c2C1=O
InChIKey: LWMLFGRCTOMKCZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.4, ALogP 5.72, HBA 3, HBD 2, PSA 61.02, QED 0.4
Compound (SMILES): Fc1ccc(-c2cc3c(NCc4cc(F)ccc4F)c(C(F)(F)F)cnc3[nH]2)cc1
InChIKey: YKBWFBLUFQQYFS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.34, ALogP 6.28, HBA 2, HBD 2, PSA 40.71, QED 0.38
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(Br)cnc2[nH]c(-c3ccc(F)cc3)nc12
InChIKey: YGBBFQIVPKSHOI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 440.28, ALogP 4.63, HBA 4, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): CN(c1ncccc1CNc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)nc12)S(C)(=O)=O
InChIKey: QFOLECLBPGWVBV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 494.47, ALogP 4.19, HBA 6, HBD 2, PSA 103.87, QED 0.39
Compound (SMILES): CN(c1ncccc1CNc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(Br)cc3)nc12)S(C)(=O)=O
InChIKey: YCZICLSJHTYPPW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 555.38, ALogP 4.81, HBA 6, HBD 2, PSA 103.87, QED 0.35
Compound (SMILES): CN(c1ncccc1CNc1ccnc2[nH]ccc12)S(C)(=O)=O
InChIKey: UKJRNMSJORFXBN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 331.4, ALogP 1.97, HBA 5, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): Cc1cnc2[nH]ccc2c1NCc1cccnc1N(C)S(C)(=O)=O
InChIKey: WVRLCJBOALKTND-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 345.43, ALogP 2.27, HBA 5, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): CN(c1ncccc1CNc1ccnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O
InChIKey: SDORXEMEWLGYRX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.49, ALogP 3.77, HBA 5, HBD 2, PSA 90.98, QED 0.49
Compound (SMILES): Cc1cnc2[nH]c(-c3ccc(F)cc3)cc2c1NCc1cccnc1N(C)S(C)(=O)=O
InChIKey: VVGHLWIQDHRRGH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 439.52, ALogP 4.08, HBA 5, HBD 2, PSA 90.98, QED 0.47
Compound (SMILES): CN(c1ncccc1CNc1c(C#N)cnc2[nH]ccc12)S(C)(=O)=O
InChIKey: FVYZBIDFHQMXCK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.41, ALogP 1.84, HBA 6, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccccc3)cc12)S(C)(=O)=O
InChIKey: IFWXGGDEGREJOB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.51, ALogP 3.5, HBA 6, HBD 2, PSA 114.77, QED 0.48
Compound (SMILES): CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O
InChIKey: HTRDLTQRNPEVJH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.5, ALogP 3.64, HBA 6, HBD 2, PSA 114.77, QED 0.46
Compound (SMILES): CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(C3CCCCC3)cc12)S(C)(=O)=O
InChIKey: CIXSHAARRHFDJB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.56, ALogP 3.89, HBA 6, HBD 2, PSA 114.77, QED 0.6
Compound (SMILES): CCCCc1ccc(-c2cc3c(NCc4cccnc4N(C)S(C)(=O)=O)c(C#N)cnc3[nH]2)cc1
InChIKey: CPCDDWOHUAQHHR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 488.62, ALogP 4.85, HBA 6, HBD 2, PSA 114.77, QED 0.35
Compound (SMILES): Cc1cc(-c2cc3c(NCc4cccnc4N(C)S(C)(=O)=O)c(C#N)cnc3[nH]2)ccn1
InChIKey: UPABBOVWARPMGK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 447.52, ALogP 3.21, HBA 7, HBD 2, PSA 127.66, QED 0.46
Compound (SMILES): CN(c1ncccc1CNc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O
InChIKey: UCQJUBOMLHYQTJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 = 2015 nM (pChEMBL 5.699999809265137)
Descriptors: MW 493.49, ALogP 4.79, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1
InChIKey: WKCDVFJDCRXNJP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (unknown origin) expressed in Sf9 cells pre-incubated with compound for 15 mins before incubation with cAMP substrate for 1 hr
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 485.96, ALogP 4.85, HBA 7, HBD 0, PSA 74.3, QED 0.47
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccc(OC)c(OO)c2)C=C(C(=O)OCC)C1c1cccc(F)c1
InChIKey: XDTGDGBOLCEITP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (unknown origin) expressed in Sf9 cells pre-incubated with compound for 15 mins before incubation with cAMP substrate for 1 hr
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 471.48, ALogP 4.18, HBA 8, HBD 1, PSA 94.53, QED 0.33
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2ccc(C)cc2)=C[C@@H]1NC(=N)N
InChIKey: ASXATILCGXATDK-QBBQCFRVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Guangdong/376/2001(H1N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.48, ALogP -2.04, HBA 7, HBD 8, PSA 190.02, QED 0.17
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@H](C(=O)O)c2ccccc2)=C[C@@H]1O
InChIKey: UIIZOHQDSCIIKV-BBKQSLKASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Guangdong/376/2001(H1N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 60490 nM (pChEMBL 4.21999979019165)
Descriptors: MW 424.41, ALogP -2.21, HBA 8, HBD 7, PSA 185.65, QED 0.24
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N2CCOCC2)=C[C@@H]1O
InChIKey: VHLZWAVMCPIFHF-NRFQWKTPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Guangdong/376/2001(H1N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 98950 nM (pChEMBL 4)
Descriptors: MW 360.36, ALogP -3.29, HBA 8, HBD 5, PSA 148.79, QED 0.34
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@H](C(=O)O)C(C)C)=C[C@@H]1N
InChIKey: NRKXVOMHYWSWAC-XMLKLZHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Guangdong/376/2001(H1N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 389.41, ALogP -2.96, HBA 8, HBD 7, PSA 191.44, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCC(=O)O)=C[C@@H]1N
InChIKey: SIAGTEFSPAFTMK-MXMUJRTHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Guangdong/376/2001(H1N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 13890 nM (pChEMBL 4.860000133514404)
Descriptors: MW 347.32, ALogP -3.98, HBA 8, HBD 7, PSA 191.44, QED 0.24
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2cccs2)C1
InChIKey: UAQGZPIAJNPTLC-FYJGNVAPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 2870.78 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.48, ALogP 3.14, HBA 5, HBD 2, PSA 64.93, QED 0.45
Compound (SMILES): O=C(O)C1CCCN(CCC/C=C/c2ccccc2-c2ccccc2F)C1
InChIKey: YZSVWUOOVODXFM-XNWCZRBMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 3334.26 nM (pChEMBL 5.480000019073486)
Descriptors: MW 367.46, ALogP 5.08, HBA 2, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): O=C(O)C1CCCN(CCC/C=C/c2ccccc2-c2ccccc2Cl)C1
InChIKey: FBVJYYZHRDDNSK-XNWCZRBMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 3564.51 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.92, ALogP 5.6, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): O=C(O)C1CCCN(CCC/C=C/c2ccccc2-c2ccc(F)cc2F)C1
InChIKey: JECRDFICYAXTKM-FARCUNLSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 2837.92 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.45, ALogP 5.22, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): O=C(O)C1CCCN(CCC/C=C/c2ccccc2-c2ccc(F)cc2Cl)C1
InChIKey: LHMNBEHHZZXDQX-FARCUNLSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 3990.25 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.91, ALogP 5.74, HBA 2, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): O=C(O)C1CCCN(CCC/C=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: VLYVVKVWOZWWGI-FARCUNLSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 769.13 nM (pChEMBL 6.110000133514404)
Descriptors: MW 418.36, ALogP 6.25, HBA 2, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)c(F)c2)C1
InChIKey: LXTDMWZXKIWTFQ-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 3318.94 nM (pChEMBL 5.480000019073486)
Descriptors: MW 387.43, ALogP 3.35, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2c(F)cccc2F)C1
InChIKey: OKVLOTNUUQZAJD-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 997.7 nM (pChEMBL 6)
Descriptors: MW 387.43, ALogP 3.35, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2c(F)cc(F)cc2F)C1
InChIKey: NTWKHHFVAWXTOW-RPPGKUMJSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 254.68 nM (pChEMBL 6.590000152587891)
Descriptors: MW 405.42, ALogP 3.49, HBA 4, HBD 2, PSA 64.93, QED 0.42
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2cc(F)ccc2-c2ccccc2F)C1
InChIKey: MXXBPMDHIAVKDP-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 1725.84 nM (pChEMBL 5.760000228881836)
Descriptors: MW 387.43, ALogP 3.35, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): COc1cccc(F)c1-c1ccccc1/C=N/NCCN1CCCC(C(=O)O)C1
InChIKey: VJUFNSAQVQMYTA-AFUMVMLFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 2249.05 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.47, ALogP 3.22, HBA 5, HBD 2, PSA 74.16, QED 0.41