lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCCCC(=O)OCC(CO)OCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: BMSAEUSKGLUXTC-SNPVRQPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 458.68, ALogP 6.86, HBA 4, HBD 1, PSA 55.76, QED 0.08
Compound (SMILES): Cc1cc(-c2cc(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn2Cc2ccc(CNCCCCCCN)cc2)ccc1Cl
InChIKey: RPGHSWDZIOSBOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 590.26, ALogP 7.11, HBA 5, HBD 3, PSA 84.97, QED 0.19
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-SNVBAGLBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@H](C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-JTQLQIEISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: IDCILQLKRDAWDC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 339.4, ALogP 2.09, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): Cc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: ASPRGIZZIKFUIQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.44, ALogP 2.71, HBA 5, HBD 1, PSA 82.41, QED 0.76
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)nn4C)[nH]c3C2=N1
InChIKey: WORWRFFHAOPSQM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): CC[C@@H]1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)nn4C)[nH]c3C2=N1
InChIKey: WORWRFFHAOPSQM-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): CC[C@H]1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)nn4C)[nH]c3C2=N1
InChIKey: WORWRFFHAOPSQM-HNNXBMFYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): FC(F)(F)c1cnc(N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)c(Cl)c1
InChIKey: CEKSSSHXNMRERX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 447.31, ALogP 5.73, HBA 5, HBD 0, PSA 32.26, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc2oc(N3CCCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nc2c1
InChIKey: IKVHYEOOHBDOPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 452.91, ALogP 5.91, HBA 5, HBD 0, PSA 45.4, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(c3ccccn3)CC2)no1
InChIKey: NRVDMLITQQRCRF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.43, ALogP 3.11, HBA 5, HBD 1, PSA 74.5, QED 0.91
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(c3ncccc3Cl)CC2)no1
InChIKey: MIMRUIRWTSIEGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.88, ALogP 3.76, HBA 5, HBD 1, PSA 74.5, QED 0.86
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)no1
InChIKey: INRXGKJBOVBZMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.43, ALogP 4.13, HBA 5, HBD 1, PSA 74.5, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(c3ccc(C#N)cn3)CC2)no1
InChIKey: IIIVJMLOHOQBEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.44, ALogP 2.98, HBA 6, HBD 1, PSA 98.29, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(c3cccc(C#N)n3)CC2)no1
InChIKey: OVAFIOWFUAPQRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.44, ALogP 2.98, HBA 6, HBD 1, PSA 98.29, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(c3cc(C#N)ccn3)CC2)no1
InChIKey: ZCQAIHDIZGPRAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.44, ALogP 2.98, HBA 6, HBD 1, PSA 98.29, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(c3ncccc3C#N)CC2)no1
InChIKey: JJOIHPZTQHDQEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.44, ALogP 2.98, HBA 6, HBD 1, PSA 98.29, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc2oc(N3CCCN(C(=O)CC4CCCC4)CC3)nc2c1
InChIKey: LZIKAIVCFXVWDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.54, ALogP 4.74, HBA 4, HBD 0, PSA 49.58, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc2oc(N3CCCN(C(=O)C4CCOCC4)CC3)nc2c1
InChIKey: SPLUYITUUPHMAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.51, ALogP 3.59, HBA 5, HBD 0, PSA 58.81, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc2oc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1
InChIKey: HNTCFIAPESSKNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.5, ALogP 3.09, HBA 5, HBD 0, PSA 62.05, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc2oc(N3CCCN(C(=O)N4CCS(=O)(=O)CC4)CC3)nc2c1
InChIKey: HVKRVIVEQBMKSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.56, ALogP 2.49, HBA 6, HBD 0, PSA 86.96, QED 0.69
Compound (SMILES): O=C(C1CCOCC1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: OFFBCKBFOVVGLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 379.91, ALogP 3.42, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): O=C(C1CCOCC1)N1CCCN(c2nc3cc(Cl)ccc3s2)CC1
InChIKey: DFUDAFOVJNRXNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.91, ALogP 3.42, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): O=C(C1CCOCC1)N1CCCN(c2nc3c(Cl)cccc3s2)CC1
InChIKey: GDGGQXBMYQXXJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.91, ALogP 3.42, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): O=C(C1CCOCC1)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: IESZJRXOTMALFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 372.49, ALogP 2.67, HBA 6, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): O=C(C1CCOCC1)N1CCCN(c2nc(C(F)(F)F)c(Cl)s2)CC1
InChIKey: CEDWYGMNJZUOEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.85, ALogP 3.28, HBA 5, HBD 0, PSA 45.67, QED 0.77
Compound (SMILES): Clc1cccc(Cl)c1SCc1cccn2c(C3CCCCC3)nnc12
InChIKey: XWXSJRURIQBJPT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.36, ALogP 6.38, HBA 4, HBD 0, PSA 30.19, QED 0.48
Compound (SMILES): Clc1cccc(Cl)c1OCc1cccn2c(C3CCCCC3)nnc12
InChIKey: QIXKNYHTIXAZBO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 376.29, ALogP 5.66, HBA 4, HBD 0, PSA 39.42, QED 0.59
Compound (SMILES): Clc1cccc(Cl)c1OCc1cccn2c(C3CCCCCC3)nnc12
InChIKey: QALPQXNSSMECGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.31, ALogP 6.05, HBA 4, HBD 0, PSA 39.42, QED 0.51
Compound (SMILES): Clc1cccc(Cl)c1COc1cccn2c(C3CCCCCC3)nnc12
InChIKey: PNYNXAYYNPJIOV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 390.31, ALogP 6.05, HBA 4, HBD 0, PSA 39.42, QED 0.51
Compound (SMILES): Clc1cccc(Cl)c1COCc1cccn2c(C3CCCCCC3)nnc12
InChIKey: AGNBBQXIFJWIMQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.34, ALogP 6.19, HBA 4, HBD 0, PSA 39.42, QED 0.48
Compound (SMILES): Clc1cccc(Cl)c1Oc1cccn2c(C3CCCCCC3)nnc12
InChIKey: WGBJGWCAVBNHHV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 376.29, ALogP 6.27, HBA 4, HBD 0, PSA 39.42, QED 0.51
Compound (SMILES): O=S(=O)(Cc1cccn2c(C3CCCCCC3)nnc12)c1c(Cl)cccc1Cl
InChIKey: DSRHBRALKDZPOG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 2962 nM (pChEMBL 5.53000020980835)
Descriptors: MW 438.38, ALogP 5.45, HBA 5, HBD 0, PSA 64.33, QED 0.51
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3cccc(F)c3)c2Nc2ccc(F)cc2)C1
InChIKey: XKAZULVCCJWYHL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 411.46, ALogP 3.65, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)CN)C3)cc1
InChIKey: BZDHEWHVYUHAFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.44, ALogP 3.04, HBA 5, HBD 2, PSA 76.18, QED 0.73
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)C(C)(C)N)C3)cc1
InChIKey: VGNRSBSIGNJLFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.49, ALogP 3.82, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)cc2)C1
InChIKey: MTXUAKHFUYWWHV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 427.91, ALogP 4.17, HBA 5, HBD 2, PSA 76.18, QED 0.65
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1
InChIKey: WGKXETUOZHHSRI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP 3A4
Measurement: IC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 429.45, ALogP 3.79, HBA 5, HBD 2, PSA 76.18, QED 0.66
Compound (SMILES): NCC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1
InChIKey: NFEGRCPLFOJJLU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 417.85, ALogP 3.53, HBA 5, HBD 2, PSA 76.18, QED 0.68
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1
InChIKey: MZDVIWLUBFQDCL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 445.9, ALogP 4.3, HBA 5, HBD 2, PSA 76.18, QED 0.63
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: WPTSXIFWKZTXKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.38, ALogP 1.4, HBA 6, HBD 1, PSA 91.64, QED 0.85
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): C=CCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-SNVBAGLBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 2525 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): C=CCN1C(=O)N2C[C@H](CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-JTQLQIEISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=N[C@H](C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-GFCCVEGCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=N[C@@H](C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-LBPRGKRZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OC)nn4C)[nH]c3C2=N1
InChIKey: NREAVSHWXOMIDU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 405.46, ALogP 2.8, HBA 6, HBD 1, PSA 91.64, QED 0.71
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(OCc4ccccc4)nn3C)nc21
InChIKey: TULQMGBITLITRW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.47, ALogP 2.97, HBA 6, HBD 1, PSA 91.64, QED 0.62
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(OCc4ccccc4)nn3C)nc21
InChIKey: ULXDNGNUXJFVHV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.5, ALogP 3.36, HBA 6, HBD 1, PSA 91.64, QED 0.58
Compound (SMILES): CC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OCc5ccccc5)nn4C)[nH]c3C2=N1
InChIKey: AVCVCCQJIMUKOJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 467.53, ALogP 3.98, HBA 6, HBD 1, PSA 91.64, QED 0.46
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OCc5ccccc5)nn4C)[nH]c3C2=N1
InChIKey: QIQMUHOXVRMANV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 481.56, ALogP 4.37, HBA 6, HBD 1, PSA 91.64, QED 0.42
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21
InChIKey: VSTYOTDZKSRBAO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21
InChIKey: JTGQLHAOPMIUBM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.4, ALogP 2.09, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21
InChIKey: VSTYOTDZKSRBAO-SECBINFHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@H](C)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21
InChIKey: VSTYOTDZKSRBAO-VIFPVBQESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): Cc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)nn1C
InChIKey: VBUCJPOBSNVRTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.44, ALogP 2.71, HBA 5, HBD 1, PSA 82.41, QED 0.76
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)n(C)n4)[nH]c3C2=N1
InChIKey: FVGHHSAQBICAFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1=O
InChIKey: BZUZYNFRONCFPJ-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer activity after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 605.5, ALogP 9.24, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccccc2)[C@@H]1C
InChIKey: DYFYECADIXVRFO-QYBDOPJKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer activity after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 483.53, ALogP 7.59, HBA 3, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIKey: DYFYECADIXVRFO-WXTAPIANSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer activity after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 483.53, ALogP 7.59, HBA 3, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1C
InChIKey: ZLMDMGVNLQHTAU-DXPJPUQTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer activity after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 619.52, ALogP 9.62, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): CC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIKey: QBYLRSBJWLYQGJ-AHKZPQOWSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer activity after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 633.55, ALogP 10.01, HBA 3, HBD 0, PSA 38.77, QED 0.24
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 637.51, ALogP 9.76, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1=O
InChIKey: MGFLATYMPJRXGF-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer activity after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 623.49, ALogP 9.37, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1(C)C
InChIKey: DCGKVWUPMGGBHY-AREMUKBSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer activity after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 651.54, ALogP 10.15, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC
InChIKey: BUSIDZXWWBOLAE-WSDLNYQXSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 395.48, ALogP 3.8, HBA 6, HBD 1, PSA 72.81, QED 0.37
Compound (SMILES): COc1cccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)c1
InChIKey: OQPJLQUXTFLDMT-CIAFOILYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.46, ALogP 3.79, HBA 5, HBD 1, PSA 63.58, QED 0.41
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1
InChIKey: OZFIUHNMJOELEE-CIAFOILYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.46, ALogP 3.79, HBA 5, HBD 1, PSA 63.58, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc(OC)c1
InChIKey: ALLOCXMNXFOBIP-WSDLNYQXSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.48, ALogP 3.8, HBA 6, HBD 1, PSA 72.81, QED 0.37
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1Cl
InChIKey: NQJYUCJFWBZABM-SSDVNMTOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 399.9, ALogP 4.45, HBA 5, HBD 1, PSA 63.58, QED 0.38
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1F
InChIKey: KSQRUIRRRDSKGA-SSDVNMTOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.45, ALogP 3.93, HBA 5, HBD 1, PSA 63.58, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1Br
InChIKey: UNONQWJYKQRFCG-SSDVNMTOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 444.35, ALogP 4.56, HBA 5, HBD 1, PSA 63.58, QED 0.34
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1C
InChIKey: VUIYYNXQDPLTOK-WSDLNYQXSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.49, ALogP 4.1, HBA 5, HBD 1, PSA 63.58, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1C#N
InChIKey: RWAFMDRFIDDASN-FSJBWODESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.47, ALogP 3.67, HBA 6, HBD 1, PSA 87.37, QED 0.39
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1C(F)(F)F
InChIKey: YNQINDVTDRWIGX-OPEKNORGSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.46, ALogP 4.81, HBA 5, HBD 1, PSA 63.58, QED 0.34
Compound (SMILES): Cc1cc(SCC(=O)N/N=C/c2ccc(OC(F)F)c(OC(F)F)c2)c2ccccc2n1
InChIKey: NVIRJBLAOGKOOQ-NSKAYECMSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 467.44, ALogP 4.99, HBA 6, HBD 1, PSA 72.81, QED 0.21
Compound (SMILES): NCC(=O)N1CCn2c(nc(-c3cccc(F)c3)c2Nc2ccc(F)cc2)C1
InChIKey: UENKIJBSQWAMCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.4, ALogP 2.87, HBA 5, HBD 2, PSA 76.18, QED 0.73
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(OC)no3)nc21
InChIKey: UTHNXMSRQGNVMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.33, ALogP 1.65, HBA 6, HBD 1, PSA 99.85, QED 0.86
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(OC)no3)nc21
InChIKey: ODQVSYSJORWZAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 3023 nM (pChEMBL 5.519999980926514)
Descriptors: MW 342.36, ALogP 2.04, HBA 6, HBD 1, PSA 99.85, QED 0.84
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)on1
InChIKey: TZUCWLTXMJAOCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.39, ALogP 2.66, HBA 6, HBD 1, PSA 99.85, QED 0.75
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OC)no4)[nH]c3C2=N1
InChIKey: BQKYZCOYBSFRCQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 392.42, ALogP 3.05, HBA 6, HBD 1, PSA 99.85, QED 0.72
Compound (SMILES): [3H]c1cc([3H])c([3H])c(-c2nc3c([nH]2)C2=N[C@H](CC)CN2C(=O)N3C)c1
InChIKey: RGDHRCXUMURWBJ-DKJYIFCPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human recombinant A3 adenosine receptor expressed in CHO cells
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 295.35, ALogP 2.49, HBA 3, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): CN1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIKey: JOWGTMXDVNCZKJ-AXFHLTTASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 346.41, ALogP -0.73, HBA 5, HBD 2, PSA 110.26, QED 0.5
Compound (SMILES): C[N+]1(C)CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])CC1
InChIKey: HBLACFQZLLQEOR-TUAOUCFPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.44, ALogP -0.93, HBA 5, HBD 1, PSA 109.85, QED 0.39
Compound (SMILES): O=C(N[C@H]1CCCN(CCO)CC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: XRYHCBABXWZODP-TUAOUCFPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.44, ALogP -1.37, HBA 6, HBD 3, PSA 130.49, QED 0.41
Compound (SMILES): O=C(N[C@H]1CCCN(CCCO)CC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: ISIDNBSXBOVUBV-XQQFMLRXSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.46, ALogP -0.98, HBA 6, HBD 3, PSA 130.49, QED 0.41
Compound (SMILES): NCCN1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIKey: DFSYZEQNVXXSKV-TUAOUCFPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 375.45, ALogP -1.4, HBA 6, HBD 3, PSA 136.28, QED 0.41
Compound (SMILES): CN(C)CCN1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIKey: GEBCLLWWBCMXMB-MJBXVCDLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.51, ALogP -0.8, HBA 6, HBD 2, PSA 113.5, QED 0.46
Compound (SMILES): NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: WOZXBMRGQVWNEP-DMTCNVIQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.22, ALogP -1.85, HBA 4, HBD 2, PSA 121.01, QED 0.41
Compound (SMILES): CC(C)NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: SGVCCVFJHZXFRU-RQJHMYQMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 277.3, ALogP -0.81, HBA 4, HBD 2, PSA 107.02, QED 0.51
Compound (SMILES): CN(C)CCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: UDYMUFMZAJMZNS-BDAKNGLRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 320.37, ALogP -1.26, HBA 5, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): CN(C)CCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: KTDJIWSYHSXEQD-ZJUUUORDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.4, ALogP -0.87, HBA 5, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): CN(C)CCCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: HJNAQUUIFPRCCC-MNOVXSKESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 348.43, ALogP -0.48, HBA 5, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): CNCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: IPFYTWFVOAJGJI-SFYZADRCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 306.34, ALogP -1.61, HBA 5, HBD 3, PSA 119.05, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C2(C)C
InChIKey: FLRTUTCEBWFJHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.42, ALogP 3.78, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCC1
InChIKey: UJTKLYGVFXHBJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 346.43, ALogP 3.93, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: WMXJYEDCJIDCNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 360.46, ALogP 4.32, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): O=C(NC1CC1)c1ccc(Cl)c(-c2ccc3c(c2)NC(=O)C32CCCC2)c1
InChIKey: AUMXNKAEODLWMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 380.88, ALogP 4.66, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=C(NC1CC1)c1cccc(-c2ccc3c(c2)NC(=O)C32CCCC2)c1
InChIKey: XUSYCXBWVZIJBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 346.43, ALogP 4.01, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): O=C(NC1CC1)c1cccc(-c2cc3c(cc2Cl)C2(CCCC2)C(=O)N3)c1
InChIKey: CZHLVNCKGYSUHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.88, ALogP 4.66, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: IKRZCJRNSLITFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.45, ALogP 4.46, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1ccc(C(N)=O)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: DOYRXRPIGYVHOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 320.39, ALogP 3.52, HBA 2, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): CNC(=O)c1ccc(C)c(-c2ccc3c(c2)NC(=O)C32CCCC2)c1
InChIKey: LZGGNMPDVLXLQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 334.42, ALogP 3.79, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NC(C)C)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: WMHJTATUVGNFOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.47, ALogP 4.56, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NC(C)(C)C)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: UGWKZHMBSIGDQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 376.5, ALogP 4.95, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NCC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: MCQHBJOFZILBBG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.48, ALogP 4.57, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CC(=O)N1CCC[C@@H](Oc2cc(F)cc(NC(=O)Nc3cccnc3)c2)C1
InChIKey: XICDAHNRGPXHTC-QGZVFWFLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.4, ALogP 3.25, HBA 4, HBD 2, PSA 83.56, QED 0.86
Compound (SMILES): CC(=O)N1CCC[C@@H](Oc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)C1
InChIKey: JMMMGCYZWFLQIJ-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 3.56, HBA 4, HBD 2, PSA 83.56, QED 0.84