lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1cccc(OCCF)c1
InChIKey: BLWXVLQBJZIBSQ-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 416.45, ALogP 2.06, HBA 6, HBD 4, PSA 115.64, QED 0.39
Compound (SMILES): CC(CF)Nc1ccc(NC(=O)NCCNC[C@H](O)COc2ccccc2C#N)cc1
InChIKey: QHXYPJRPZDTULN-FZCLLLDFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 429.5, ALogP 2.48, HBA 6, HBD 5, PSA 118.44, QED 0.33
Compound (SMILES): N#Cc1c(F)cccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FLWXDKONKVBWGQ-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.41, ALogP 1.55, HBA 6, HBD 5, PSA 143.71, QED 0.37
Compound (SMILES): N#Cc1ccc(F)cc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(C(=O)O)cc1
InChIKey: NVTXIYQWWARLLH-KRWDZBQOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.41, ALogP 1.55, HBA 6, HBD 5, PSA 143.71, QED 0.37
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIKey: YNMRNOCEHMWTBW-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.41, ALogP 1.55, HBA 6, HBD 5, PSA 143.71, QED 0.37
Compound (SMILES): CN(C)c1n/c(=N/Cc2ccco2)ss1
InChIKey: IIINLXGWSVXPIL-NTMALXAHSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to N-terminal His-tagged human recombinant VISTA (1 to 161 residues) transfected in human Expi293 cells assessed as dissociation constant incubated for 60 mins by SPR assay
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 241.34, ALogP 1.96, HBA 6, HBD 0, PSA 41.63, QED 0.77
Compound (SMILES): Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)O)cc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)ccc12
InChIKey: SNXAXOIRGVVISE-FDEKBVFPSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investigated. CSP analysis was carried out on the 40 kDa complex of 15N-labeled full length precursor SUMO-1-GGHSTV (SUMO-1-FL) with unlabeled SENP1-C603S. An equimolar amount of SPI-01 was added to the 1:1 enzyme-substrate complex. The only observed CSP on the 15N-labeled precursor SUMO-1-FL was on the C-terminal residues S99 and V101 (FIGS. 7 and 8) (Song et al., PNAS 101:14373-8 (2004)). This result indicates that SPI-01 binds the enzyme-substrate complex at the interface between SENP and the C-terminal tails of precursor SUMO-FL. X-ray crystal structures showed that the C-terminal tail of precursor SUMO sits in and projects out of the catalytic tunnel of SENPs (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006)). In the case of SENP1, the region that interacts with the projected C-terminus is predominantly acidic and favors the C-terminus of SUMO-1, which is polar and positively charged, over that of SUMO-2, whose C-terminus is mainly hydrophobic (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006); and Shen et al., The Biochemical Journal 397:279-88 (2006)).
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 838.88, ALogP 7.15, HBA 14, HBD 6, PSA 318.96, QED 0.03
Compound (SMILES): C[N+]1(CCN[N+]2(C)CCCCC2)CCc2ccccc2C1
InChIKey: ZENLQZHBAPIOBR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.47, ALogP 2.32, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: AFJBIEFMCXULHJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 482.57, ALogP 4.16, HBA 4, HBD 0, PSA 57.69, QED 0.59
Compound (SMILES): CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: OBCYIDQCUJDTIC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 468.54, ALogP 3.77, HBA 4, HBD 0, PSA 57.69, QED 0.65
Compound (SMILES): CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1F)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: PJKKZSMSDDSMEJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 486.53, ALogP 3.91, HBA 4, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): CN(C(=O)Cc1ccc(S(C)(=O)=O)c(F)c1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: XLRFNVGYXCZQNE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 486.53, ALogP 3.91, HBA 4, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(CC(=O)N(C)C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: HREXSEDWNZLPCX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 447.5, ALogP 3.73, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)N(C)C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: PTFCJKSVMIWRPR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 447.5, ALogP 4.33, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: AZRVSANIIWCDJQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 458.49, ALogP 3.35, HBA 6, HBD 0, PSA 67.15, QED 0.57
Compound (SMILES): CN(C(=O)Cc1ccccc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: SBMDSJBGWCTTBK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.45, ALogP 4.37, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cn2)CC1
InChIKey: RNCKTWHQXIORDB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 459.48, ALogP 2.74, HBA 7, HBD 0, PSA 80.04, QED 0.56
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)nc2)CC1
InChIKey: JFTWHNDQPJLOQP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.48, ALogP 2.74, HBA 7, HBD 0, PSA 80.04, QED 0.56
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)c(F)c2)CC1
InChIKey: HURJLSALROQLKR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 476.48, ALogP 3.49, HBA 6, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): Cc1nc(-c2ccc(CN3CCC(N(C)C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)cc2)no1
InChIKey: XATVWHZPOVAVCL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 472.55, ALogP 2.69, HBA 9, HBD 0, PSA 106.07, QED 0.4
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2nc3cc(F)ccc3s2)CC1
InChIKey: RDSUNKJPRRBDOJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 465.56, ALogP 3.08, HBA 8, HBD 0, PSA 80.04, QED 0.44
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2nc3c(s2)CCCC3)CC1
InChIKey: BIXKSWBUHPYYET-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.6, ALogP 2.66, HBA 8, HBD 0, PSA 80.04, QED 0.57
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@H]1F
InChIKey: IFGKACWCWSTXBV-RTWAWAEBSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.48, ALogP 3.29, HBA 6, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1F
InChIKey: IFGKACWCWSTXBV-LEWJYISDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.48, ALogP 3.29, HBA 6, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): CO[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1
InChIKey: MTJFPNPDPMDLQJ-FCHUYYIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 488.51, ALogP 2.97, HBA 7, HBD 0, PSA 76.38, QED 0.51
Compound (SMILES): CO[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1
InChIKey: MTJFPNPDPMDLQJ-YADHBBJMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 488.51, ALogP 2.97, HBA 7, HBD 0, PSA 76.38, QED 0.51
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cn2)C[C@@H]1F
InChIKey: BOSVYVGSGZEAPB-VQTJNVASSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.47, ALogP 2.69, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C[C@@H]1F
InChIKey: FFVOALNBSADVPY-RBUKOAKNSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 477.47, ALogP 2.69, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2nc3cc(F)ccc3s2)C[C@@H]1F
InChIKey: ULFXUVFXHTYAIU-AZUAARDMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.55, ALogP 3.02, HBA 8, HBD 0, PSA 80.04, QED 0.42
Compound (SMILES): CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1F
InChIKey: FUJXWKOVWJJEIM-LEWJYISDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.53, ALogP 3.72, HBA 4, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2nc3ccccc3s2)C[C@@H]1F
InChIKey: OWIXGPSLIFEOOY-AZUAARDMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 475.61, ALogP 3.31, HBA 6, HBD 0, PSA 70.58, QED 0.55
Compound (SMILES): CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2nc3cc(F)ccc3s2)C[C@@H]1F
InChIKey: BKCLNIGTOQSNPO-AZUAARDMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.6, ALogP 3.45, HBA 6, HBD 0, PSA 70.58, QED 0.53
Compound (SMILES): O=C(O)c1cc2cccc(O)c2cc1O
InChIKey: YELLAPKUWRTITI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Positive allosteric modulation of GluN2D receptor (unknown origin) expressed in xenopus laevis oocytes assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 204.18, ALogP 1.95, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): CCCn1c2ccc(Nc3ncc(CC)cn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: NYZJRFCPAIKBKR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant Tie2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.6, ALogP 5.04, HBA 7, HBD 2, PSA 89.66, QED 0.36
Compound (SMILES): CC(C)n1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: NOLVXPFFXLMLIM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant Tie2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 463.55, ALogP 4.65, HBA 7, HBD 2, PSA 89.66, QED 0.41
Compound (SMILES): CCCn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WYSZBXFHTCNTGP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant Tie2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 463.55, ALogP 4.48, HBA 7, HBD 2, PSA 89.66, QED 0.41
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of muscarinic M4 receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CCc1cnc(Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)nc1
InChIKey: SIELZVAKQDCXMX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant Tie2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.63, ALogP 5.29, HBA 7, HBD 2, PSA 89.66, QED 0.34
Compound (SMILES): Cc1cc(C)nc(Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)n1
InChIKey: SBMPBBDLMGFERB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGF-R2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 505.63, ALogP 5.34, HBA 7, HBD 2, PSA 89.66, QED 0.34
Compound (SMILES): COc1ccnc(Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)n1
InChIKey: KTZNASBUQWXEGG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGF-R2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 507.6, ALogP 4.74, HBA 8, HBD 2, PSA 98.89, QED 0.36
Compound (SMILES): CC(C)Cn1c2ccc(Nc3nccc(C(F)(F)F)n3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: MHDAGXYQIWJNMU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGF-R2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 545.57, ALogP 5.75, HBA 7, HBD 2, PSA 89.66, QED 0.3
Compound (SMILES): CC(C)n1c2ccc(Nc3cccnn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: IBBWUKPTAXNFEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGF-R2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.55, ALogP 4.65, HBA 7, HBD 2, PSA 89.66, QED 0.41
Compound (SMILES): CC(C)n1c2ccc(Nc3ccncc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: CZEMFIDTCSFUMQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGF-R2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 462.56, ALogP 5.26, HBA 6, HBD 2, PSA 76.77, QED 0.38
Compound (SMILES): Oc1ccc2[nH]c(Cc3ccccc3)nc2c1CN1CCCC1
InChIKey: NRKCOBGJIYBHGV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.4, ALogP 3.46, HBA 3, HBD 2, PSA 52.15, QED 0.78
Compound (SMILES): c1ccc(-c2nc3c(CN4CCCCC4)cccc3[nH]2)cc1
InChIKey: JUEPWZSXQYFPDF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 291.4, ALogP 4.22, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): Cc1cccc2[nH]c(-c3ccccc3)nc12
InChIKey: FXYKUYWNZGYJPF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 208.26, ALogP 3.54, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): O=C(c1cccc2[nH]c(-c3ccccc3)nc12)N1CCCCC1
InChIKey: ACFWGVXFEVIFIS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.38, ALogP 3.86, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCC1
InChIKey: HQXPCHZUQMTZKU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.36, ALogP 3.96, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCCC1
InChIKey: YTWSGIBXINNUPQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.39, ALogP 4.35, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCCCC1
InChIKey: TYQALPRXQVNVCP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.42, ALogP 4.75, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): CC(C)NCc1c(F)ccc2[nH]c(-c3ccccc3)nc12
InChIKey: RQLQKJRROLDWRV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 283.35, ALogP 3.87, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): CCC1CCCCN1Cc1c(F)ccc2[nH]c(-c3ccccc3)nc12
InChIKey: HCFMOOMOGCSHLA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.44, ALogP 5.13, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCOCC1
InChIKey: TVQMFXVAQGMUTC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.36, ALogP 3.2, HBA 3, HBD 1, PSA 41.15, QED 0.81
Compound (SMILES): CCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2
InChIKey: OENRDPZAKUHRRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 374.51, ALogP 3.34, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2
InChIKey: VMWBKOHAYXYOPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 20 mins by ELISA
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 388.53, ALogP 3.73, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2
InChIKey: YYIXFVUXOLEZEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.53, ALogP 2.96, HBA 5, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): O=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2)N1CC(F)(F)C1
InChIKey: QBAHXZGQJNUJOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 20 mins by ELISA
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 422.5, ALogP 3.68, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2)N1CCOCC1
InChIKey: MARHTPKNYNUSKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.54, ALogP 3.06, HBA 5, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCC2
InChIKey: TZRPPFLLPYYBGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells co-expressing chimeric Gaq/o protein by FLIPR assay
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 386.56, ALogP 4.53, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCN(C)C2
InChIKey: ORBXXIQKZFKULT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.58, ALogP 3.64, HBA 4, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc2c1CCOC2
InChIKey: AGYKJMUYQFTAJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 20 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 364.51, ALogP 3.58, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C2CC3CCC2C3)sc2c1CCOC2
InChIKey: KJXQJKGIDTXDBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.5, ALogP 3.34, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCOC2
InChIKey: SAWOOBBZRYRBER-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 20 mins by ELISA
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 402.56, ALogP 4.12, HBA 4, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)O2)C3)sc2c1CCOC2
InChIKey: KOMAIRDUAOWCFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 404.53, ALogP 3.25, HBA 5, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): CCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2
InChIKey: AYSRJCOIKJXGSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 430.42, ALogP 4.37, HBA 4, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: XUWQIDIEOLBWCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.84, ALogP 1.35, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UZGWPPSMIYIVBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 339.4, ALogP 0.7, HBA 6, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c(=O)c1Cc1ccccc1
InChIKey: KUJUNUXUVLQKLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 463.97, ALogP 2.94, HBA 6, HBD 2, PSA 122.98, QED 0.32
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)[nH]c(=O)c1Cc1ccccc1
InChIKey: QHKMGYYZEXPPKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.52, ALogP 2.29, HBA 6, HBD 2, PSA 122.98, QED 0.34
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: DTXFWJQCFZMMTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 401.9, ALogP 2, HBA 6, HBD 2, PSA 122.98, QED 0.42
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: TYSAHLPIIJSSAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 367.45, ALogP 1.34, HBA 6, HBD 2, PSA 122.98, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: RKXYDIJRXKLZIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.92, ALogP 2.34, HBA 6, HBD 2, PSA 122.98, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c1=O
InChIKey: DHFHJGJVDFDGKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.88, ALogP 1.22, HBA 8, HBD 2, PSA 149.28, QED 0.29
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: VQHZKXBRQPNMEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 397.43, ALogP 0.57, HBA 8, HBD 2, PSA 149.28, QED 0.3
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: GMUOUKSISIODEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 371.87, ALogP 2.37, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HSMLEDGQPDVPFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 337.43, ALogP 1.72, HBA 6, HBD 1, PSA 103.01, QED 0.51
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: SAVHXXXMJJLUJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.87, ALogP 2.31, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: YDVRPVACILZJFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.43, ALogP 1.66, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3
InChIKey: DRYNJZPKJNJTOC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGF-R2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: QPDPLVXCWWSXFN-UHFFFAOYSA-N
Target: P2X2/P2X3 receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X2/3 receptor assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 485.03, ALogP 3.6, HBA 6, HBD 1, PSA 81.67, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: ZLRNQUFXMFIXFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.95, ALogP 2.77, HBA 6, HBD 1, PSA 81.67, QED 0.77
Compound (SMILES): CC(=O)N1CCN(c2nc(NCc3ccc(OC(F)(F)F)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: RBQIGTZFCHFLHE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 492.5, ALogP 3.02, HBA 7, HBD 1, PSA 90.9, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2nc(N[C@H](C)c3ccc(OC(F)(F)F)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: XFUQSGZNGBVIKN-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 506.53, ALogP 3.58, HBA 7, HBD 1, PSA 90.9, QED 0.64
Compound (SMILES): COc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1
InChIKey: DOLIQXUWTQNSNR-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 452.56, ALogP 2.69, HBA 7, HBD 1, PSA 90.9, QED 0.72
Compound (SMILES): CCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1
InChIKey: VIPPQTHWLREBCT-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.59, ALogP 3.08, HBA 7, HBD 1, PSA 90.9, QED 0.67
Compound (SMILES): CCOc1ccc([C@H](Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)C(F)(F)F)cc1
InChIKey: TWODWTDFVUUPMQ-NRFANRHFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 520.56, ALogP 3.62, HBA 7, HBD 1, PSA 90.9, QED 0.6
Compound (SMILES): CCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1F
InChIKey: UWGMYBLNCMZZFK-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 484.58, ALogP 3.22, HBA 7, HBD 1, PSA 90.9, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2nc(NCc3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: CTNRCYKVGGRNOG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.55, ALogP 2.67, HBA 7, HBD 1, PSA 94.56, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2nc(NCc3cc4ccccc4cn3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: KDIZLZUNMOJKHK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 459.55, ALogP 2.67, HBA 7, HBD 1, PSA 94.56, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2nc3c(c(N(C)Cc4cc5ccccc5cn4)n2)CN(C(C)C)C3=O)CC1
InChIKey: NUCDMFSRNOBIBN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 473.58, ALogP 2.69, HBA 7, HBD 0, PSA 85.77, QED 0.56
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: SOJYJLVMBOFVRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 385.9, ALogP 2.7, HBA 6, HBD 1, PSA 103.01, QED 0.45
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: FNXYUPQYAIGNRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 351.45, ALogP 2.05, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: BSHBCNATGITOOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 399.93, ALogP 3.1, HBA 6, HBD 1, PSA 103.01, QED 0.42
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: CLDNCMHZQXFDJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.48, ALogP 2.44, HBA 6, HBD 1, PSA 103.01, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ccccc2)ccc1Cl
InChIKey: YITQEZBTMWRRQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 341.84, ALogP 2.96, HBA 4, HBD 1, PSA 77.23, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ccccc2)cc1
InChIKey: PCPCFQQVMJBHMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 307.4, ALogP 2.31, HBA 4, HBD 1, PSA 77.23, QED 0.68
Compound (SMILES): O=C1c2ccccc2OCC1c1ccc(Oc2ccccc2)cc1
InChIKey: GREDYFUGHQHSQQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human MCF7 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 316.36, ALogP 4.84, HBA 3, HBD 0, PSA 35.53, QED 0.69
Compound (SMILES): O=C1c2ccccc2OCC1c1cccnc1
InChIKey: LTXHGHYAZXPMRV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human MCF7 cells
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 225.25, ALogP 2.44, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): O=C(CC[n+]1ccccc1)Nc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1.[Cl-]
InChIKey: JQCKHZHAFDIKNB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.94, ALogP 4.31, HBA 4, HBD 1, PSA 67.87, QED 0.45
Compound (SMILES): O=C(CC[n+]1ccccc1)Nc1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1.[Cl-]
InChIKey: DSLQFWRBGOYMDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 471.97, ALogP 4.7, HBA 4, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: BGJBHDRKOSGGDU-OBGWFSINSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 448.95, ALogP 4.42, HBA 5, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: XNZMJVDLEUCILY-KNTRCKAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.98, ALogP 4.81, HBA 5, HBD 1, PSA 67.23, QED 0.59
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: HLBUIUFXJNHMOH-OBGWFSINSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 450.97, ALogP 4.66, HBA 5, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: DPAZLRGOSVJXEJ-KNTRCKAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465, ALogP 5.05, HBA 5, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: GTZPETIHTNXEIH-KNTRCKAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 462.98, ALogP 4.81, HBA 5, HBD 1, PSA 67.23, QED 0.59