lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](N)c1nc2c(C(F)(F)F)cccc2c(O)c1C(=O)Nc1nccs1
InChIKey: BKRXMGSUATZKHX-JTQLQIEISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat peritoneal neutrophils after oral administration
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 396.39, ALogP 4.08, HBA 6, HBD 3, PSA 101.13, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@]12CN3CCC1C2C3
InChIKey: VQZUPPBUGNMRJI-HKJQSTPSSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Relaxation of carbachol induced contractions of rat tunica muscularis mucosae
Measurement: ED50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 307.78, ALogP 1.36, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cc1
InChIKey: LIZVXGBYTGTTTI-AWEZNQCLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.36, ALogP 2.1, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): O=C(O)[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: VMUUBYKWPNNGRO-ZDUSSCGKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 336.32, ALogP 1.7, HBA 5, HBD 2, PSA 126.61, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cc1
InChIKey: AFNBBRUKSKERPY-AWEZNQCLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.35, ALogP 1.8, HBA 4, HBD 2, PSA 92.7, QED 0.85
Compound (SMILES): O=C(O)[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: QJBGCXNTFZBQJR-ZDUSSCGKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 291.33, ALogP 1.79, HBA 3, HBD 2, PSA 83.47, QED 0.88
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2cccnc2)C(=O)N2CCC(CCO)CC2)C1
InChIKey: ZVNJUKVQOLXDDZ-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 19580 nM (pChEMBL 4.710000038146973)
Descriptors: MW 500.67, ALogP 2.59, HBA 6, HBD 3, PSA 111.63, QED 0.51
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N2CCC(CCF)CC2)C1
InChIKey: JMZFIOOXUXETFA-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 514.73, ALogP 3.01, HBA 6, HBD 3, PSA 104.53, QED 0.39
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N2CCC(CCO)CC2)C1
InChIKey: RKPUZEMILRNVFB-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 512.74, ALogP 2.03, HBA 7, HBD 4, PSA 124.76, QED 0.33
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIKey: NZWHASPXKHIDIB-SKRAEFHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) preparation.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 795.75, ALogP 9.14, HBA 7, HBD 4, PSA 135.68, QED 0.05
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)CNC(=O)CNC(=O)CNC(=O)C/N=C(S)/N=C2\C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c1
InChIKey: BCIOFMCRKFPTQF-GDLAZBNESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) preparation.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1023.95
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)C/N=C(S)/N=C2\C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c1
InChIKey: QUEIKHAESAVUGX-AVSNYFRBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) preparation.
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 852.8, ALogP 8.1, HBA 8, HBD 5, PSA 164.36, QED 0.05
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)CNC(=O)C/N=C(S)/N=C2\C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c1
InChIKey: KLVBWBUTHBXYBQ-ZEZISDAVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) preparation.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 909.85, ALogP 7.21, HBA 9, HBD 6, PSA 193.46, QED 0.04
Compound (SMILES): O=C(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)NO
InChIKey: NZANRTNJFDQLKN-SECBINFHSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP)
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 266.25, ALogP -0.31, HBA 4, HBD 4, PSA 115.73, QED 0.32
Compound (SMILES): O=C(O)CC(=O)N[C@H](CC(=O)NO)Cc1ccccc1
InChIKey: MHGFNVGMPJLBGK-JTQLQIEISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 280.28, ALogP 0.08, HBA 4, HBD 4, PSA 115.73, QED 0.32
Compound (SMILES): CN(O)C(=O)[C@@H](Cc1ccccc1)NC(=O)CC(=O)O
InChIKey: XEEJPKGVNLANLU-SNVBAGLBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP)
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 280.28, ALogP 0.04, HBA 4, HBD 3, PSA 106.94, QED 0.39
Compound (SMILES): CN(O)C(=O)C[C@@H](Cc1ccccc1)NC(=O)CC(=O)O
InChIKey: FYAZBRHWEJKQDO-LLVKDONJSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP)
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 294.31, ALogP 0.43, HBA 4, HBD 3, PSA 106.94, QED 0.38
Compound (SMILES): C[C@@H](C#Cc1ccc(Oc2ccc(F)cc2)o1)CN(O)C(N)=O
InChIKey: DLTQPPWEZZJXHC-NSHDSACASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 318.3, ALogP 2.97, HBA 4, HBD 2, PSA 88.93, QED 0.52
Compound (SMILES): CCCN1CCC[C@@H](c2ccc(O)c(O)c2)C1
InChIKey: JBPMHBLMULBWFU-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity against Dopamine receptor D2 using [3H]DP-5,6-ADTN radioligand in rat striatal homogenate.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 235.33, ALogP 2.69, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CNC(CSCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O
InChIKey: JNKGDPILBVXTRW-DVJJTCDSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.49, ALogP 1.69, HBA 5, HBD 4, PSA 115.73, QED 0.3
Compound (SMILES): CC(=O)NC(CSCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)[O-].[Na+]
InChIKey: ULJMRJSJBJICNW-LKYMUALQSA-M
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.5, ALogP 1.61, HBA 5, HBD 4, PSA 132.8, QED 0.29
Compound (SMILES): CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCCNC(C)(C)P(=O)(O)O)C(=O)O
InChIKey: QXBNNRXWIGCNPK-FNWMBBJUSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 390.42, ALogP 2.18, HBA 4, HBD 5, PSA 135.96, QED 0.21
Compound (SMILES): CC(NCCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)P(=O)(O)O
InChIKey: JGWBZZGFKONACH-KZPJGYJXSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.39, ALogP 1.79, HBA 4, HBD 5, PSA 135.96, QED 0.21
Compound (SMILES): CCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O
InChIKey: WIESNNVNXBYTFK-UBYNWHESSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 253.34, ALogP 2.7, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): C[C@H](C#Cc1ccc(Oc2ccc(F)cc2)o1)CN(O)C(N)=O
InChIKey: DLTQPPWEZZJXHC-LLVKDONJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 318.3, ALogP 2.97, HBA 4, HBD 2, PSA 88.93, QED 0.52
Compound (SMILES): CC[C@@H](CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1ccccc1
InChIKey: TXYCIJIYHFINRF-WISLVMQUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putamen
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.6, ALogP 7.26, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): C[C@H](CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1ccccc1
InChIKey: QBYVXQYGAORFHI-VAQSQUPHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putamen
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.57, ALogP 6.87, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3CNc3ccccc3)cc2C1=O
InChIKey: UMHSZDAKIVGDNR-AWEZNQCLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 385.45, ALogP 2.09, HBA 5, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): C[C@H](CC1=NCCN1)c1ccccc1
InChIKey: DTPSERSDLDHWEK-SNVBAGLBSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 188.27, ALogP 2.18, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): C[C@H](Cc1ccccc1)C1=NCCN1
InChIKey: HMVNAMVZVZPOCS-SNVBAGLBSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 188.27, ALogP 1.87, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): Cc1c(C(=O)c2ccccc2F)c2ccccc2n1[C@H](C)CN1CCOCC1
InChIKey: COEIKTDOBBJAHE-MRXNPFEDSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 380.46, ALogP 4.21, HBA 4, HBD 0, PSA 34.47, QED 0.62
Compound (SMILES): C[C@@H](C(=O)O)n1cc(C(=O)c2ccccc2F)c2ccccc21
InChIKey: UDGZYDIQISZUJL-NSHDSACASA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 311.31, ALogP 3.66, HBA 3, HBD 1, PSA 59.3, QED 0.75
Compound (SMILES): C[C@H](CN1CCOCC1)n1cc(C(=O)c2ccccc2F)c2ccccc21
InChIKey: YXWSEKFRRDMPBM-MRXNPFEDSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.44, ALogP 3.9, HBA 4, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): CN1C(=O)[C@H](NC(=O)C2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: RWXQGNXIQRNZDC-NRFANRHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 3.52, HBA 3, HBD 1, PSA 61.77, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccccc2I)N=C(c2ccccc2)c2ccccc21
InChIKey: AXVHDVOFVUKUNK-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 495.32, ALogP 3.86, HBA 3, HBD 1, PSA 61.77, QED 0.56
Compound (SMILES): CCCCCc1ccc(C(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)cc1
InChIKey: PWMMVCOAZIQYGS-AREMUKBSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 457.55, ALogP 5.13, HBA 3, HBD 1, PSA 61.77, QED 0.5
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: XKDCRXFJHGOCJK-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 455.41, ALogP 4.41, HBA 3, HBD 1, PSA 61.77, QED 0.59
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: AXZHYJFBBATDMR-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 437.42, ALogP 4.28, HBA 3, HBD 1, PSA 61.77, QED 0.67
Compound (SMILES): CCCCCc1ccc(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIKey: QUXRVQIJSVAHFA-SANMLTNESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 439.56, ALogP 4.99, HBA 3, HBD 1, PSA 61.77, QED 0.53
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccccc2Br)N=C(c2ccccc2F)c2ccccc21
InChIKey: QOBSCDLYMYAIFX-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 466.31, ALogP 4.16, HBA 3, HBD 1, PSA 61.77, QED 0.63
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2ccccc2I)N=C(c2ccccc2F)c2ccccc21
InChIKey: NFWIPCKQRRCBGC-NRFANRHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 513.31, ALogP 4, HBA 3, HBD 1, PSA 61.77, QED 0.54
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2cccc(I)c2)N=C(c2ccccc2F)c2ccccc21
InChIKey: SEIABTQHADRMGY-NRFANRHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.31, ALogP 4, HBA 3, HBD 1, PSA 61.77, QED 0.54
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc(C#N)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: QDNRBEZMGFFAEF-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 412.42, ALogP 3.27, HBA 4, HBD 1, PSA 85.56, QED 0.72
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc(I)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: KWYHFHAIKHYSHF-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 513.31, ALogP 4, HBA 3, HBD 1, PSA 61.77, QED 0.54
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: WMQHKRYEXNCHJH-XMMPIXPASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 443.52, ALogP 4.69, HBA 3, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc(Br)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: ARRVGGQZILZZEJ-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 466.31, ALogP 4.16, HBA 3, HBD 1, PSA 61.77, QED 0.63
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cccc(Br)c2)N=C(c2ccccc2F)c2ccccc21
InChIKey: PSNAHSRRFJSWQU-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 466.31, ALogP 4.16, HBA 3, HBD 1, PSA 61.77, QED 0.63
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: IRUDQSQIPJJXFZ-OAQYLSRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.86, ALogP 4.05, HBA 3, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: FHCLUARBHKHIQK-NRFANRHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.32, ALogP 4.02, HBA 3, HBD 1, PSA 61.77, QED 0.66
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: PAUVCXBRYIWFTM-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.87, ALogP 3.91, HBA 3, HBD 1, PSA 61.77, QED 0.72
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21
InChIKey: NIQAYAGJQYCQNK-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 426.45, ALogP 3.88, HBA 3, HBD 2, PSA 77.56, QED 0.52
Compound (SMILES): COc1cccc(CC(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)c1
InChIKey: OROBBIIDFVAOPI-XMMPIXPASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.47, ALogP 3.33, HBA 4, HBD 1, PSA 71, QED 0.67
Compound (SMILES): Cc1cc(SC2=C(O)O[C@@](CCc3ccsc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: JJORTIMBPCPJQS-AREMUKBSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 474.69, ALogP 6.68, HBA 6, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-QFIPXVFZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin opioid receptor expressed in HEK293 cell membranes by GTPgamma(35)S binding assay
Measurement: EC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCCCC[C@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: MXQMBLGAVBSISP-INIZCTEOSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 363.5, ALogP 6.13, HBA 4, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)NC1CCCc2ccccc21
InChIKey: BCUIXRZIPCRVGV-NOUYKBLCSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 550.75, ALogP 7.73, HBA 2, HBD 4, PSA 86.02, QED 0.18
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1c(O)c(OC)cc(Br)c1OC
InChIKey: UFZPFNGITSAOBL-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 387.27, ALogP 2.39, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1c(O)c(Br)cc(OC)c1OC
InChIKey: WGLPSCZHULDZSS-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.27, ALogP 2.39, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): CCN(C(=O)C1=CCC[C@@H]1C(=O)NCc1ccc(C(=N)N)cc1)c1cccc(OC)c1
InChIKey: BIFBYADJZPNSBE-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 420.51, ALogP 2.98, HBA 4, HBD 3, PSA 108.51, QED 0.45
Compound (SMILES): COC[C@H](COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)OC(=O)OC
InChIKey: IADJXPUWYAVHDE-GOSISDBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.41, ALogP 4.66, HBA 7, HBD 0, PSA 80.29, QED 0.38
Compound (SMILES): COC[C@@H](COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)OC(C)=O
InChIKey: HYXLDRSBBJHPBU-IBGZPJMESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.41, ALogP 4.44, HBA 6, HBD 0, PSA 71.06, QED 0.4
Compound (SMILES): COC[C@H](O)COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O
InChIKey: XEMABSKOHROFJL-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.38, ALogP 3.87, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): COC[C@H](O)COc1ccc(OCc2cccc(Cl)c2)cc1C(C)=O
InChIKey: XYKKEWPKVZCKON-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.83, ALogP 3.51, HBA 5, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1[nH]c2ccccc2c2ncnc1-2
InChIKey: MUUDMNHZFNRQNG-ZDUSSCGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from adenosine A1 receptor of calf brain cortical membrane
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 302.38, ALogP 4.11, HBA 3, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIKey: ZBDUNBHRAGZXHV-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 516, ALogP 4.29, HBA 4, HBD 2, PSA 94.11, QED 0.53
Compound (SMILES): CCCCCCCCCCCC(=O)CCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: QOSOYUYUIGBXTE-MHZLTWQESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: PAF agonism was measured as the IC50 for aggregation of washed rabbit platelets after incubation for 30 min at 37 C.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 537.72, ALogP 5.67, HBA 7, HBD 0, PSA 94.12, QED 0.08
Compound (SMILES): O=C1[C@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2cc(Cl)ccc2N1Cc1ccccc1
InChIKey: GWNRYMQDHQRTLN-NDEPHWFRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.01, ALogP 6.82, HBA 2, HBD 1, PSA 48.46, QED 0.29
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: MYGYSHBRXCCKPY-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 383.43, ALogP 4.71, HBA 2, HBD 2, PSA 57.25, QED 0.53
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: OAAIQFQHSUFGKD-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.88, ALogP 5.22, HBA 2, HBD 2, PSA 57.25, QED 0.49
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: SCUOXPXCQXEGTR-NQCNTLBGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to rat pancreas cholecystokinin receptor
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 401.9, ALogP 5.06, HBA 2, HBD 3, PSA 56.92, QED 0.45
Compound (SMILES): C[C@@H](C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O
InChIKey: OLZHFFKRBCZHHT-JTQLQIEISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: 5-lipoxygenase Inhibitory activity was measured by enzyme immunoassay using human whole blood stimulated with calcium ionophore (A23187) and LTB4 (leukotriene B4)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 304.28, ALogP 2.72, HBA 4, HBD 2, PSA 88.93, QED 0.52
Compound (SMILES): N[C@@H](CO)CC1CCCCC1
InChIKey: QWDRYURVUDZKSG-SECBINFHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against bovine adrenal norepinephrine N-methyl-transferase was determined
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 157.26, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.65
Compound (SMILES): N[C@@H](CO)c1ccccc1
InChIKey: IJXJGQCXFSSHNL-QMMMGPOBSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against bovine adrenal norepinephrine N-methyl-transferase was determined
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 137.18, ALogP 0.68, HBA 2, HBD 2, PSA 46.25, QED 0.63
Compound (SMILES): C[C@H](CS)C(=O)N(CC(=O)O)C1CCCC1
InChIKey: ALRGMGVUAWHELZ-MRVPVSSYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 245.34, ALogP 1.41, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): CCN[C@H]1CC(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: QTRMDRWAWPNBKN-UMJHXOGRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.53, ALogP 1.02, HBA 7, HBD 2, PSA 115.56, QED 0.68
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@H]1CCCN(C)C1
InChIKey: JFGLOXKNWPNMQT-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.36, ALogP 5, HBA 6, HBD 1, PSA 59.51, QED 0.54
Compound (SMILES): O=C(O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: RCGHLRLGTZRRKK-ZDUSSCGKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.77, ALogP 2.44, HBA 3, HBD 2, PSA 83.47, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C(=O)O)c2ccccc2)cc1
InChIKey: LIZVXGBYTGTTTI-CQSZACIVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 305.36, ALogP 2.1, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): O=C(O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: UDTRIHNSADWKRA-QGZVFWFLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.39, ALogP 2.94, HBA 3, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](C(=O)O)c2ccccc2)cc1
InChIKey: AFNBBRUKSKERPY-CQSZACIVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 321.35, ALogP 1.8, HBA 4, HBD 2, PSA 92.7, QED 0.85
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](C)c1ccco1
InChIKey: FWFWHUDKQSGFOX-RASWKYMMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.59, ALogP 8.03, HBA 3, HBD 0, PSA 39.44, QED 0.16
Compound (SMILES): O=C(O)CC(=O)N[C@@H](CC(=O)NO)Cc1ccccc1
InChIKey: MHGFNVGMPJLBGK-SNVBAGLBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 280.28, ALogP 0.08, HBA 4, HBD 4, PSA 115.73, QED 0.32
Compound (SMILES): O=C(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: NZANRTNJFDQLKN-VIFPVBQESA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.25, ALogP -0.31, HBA 4, HBD 4, PSA 115.73, QED 0.32
Compound (SMILES): CCCN1CCC[C@H](c2ccc(O)c(O)c2)C1
InChIKey: JBPMHBLMULBWFU-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity against Dopamine receptor D2 using [3H]DP-5,6-ADTN radioligand in rat striatal homogenate.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 235.33, ALogP 2.69, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIKey: MOIQRAOBRXUWGN-WPWXJNKXSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.48, ALogP 3.49, HBA 3, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1
InChIKey: XEEDURHPFVXALT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction incubated in sodium phosphate buffer at pH 6.2 in presence of NADPH
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 268.27, ALogP 1.48, HBA 3, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)[C@@H]2O
InChIKey: PROQIPRRNZUXQM-ZMSHIADSSA-N
Target: UDP-glucuronosyltransferase 1A10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAW8
Assay: Inhibition of recombinant human C-terminal His-tagged UGT1A10 after 15 to 60 mins by Michaelis-Menten equation analysis in presence of UDPGA
Measurement: Ki = 98100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 288.39, ALogP 2.58, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Cn1c2ccccc2c2ccccc21
InChIKey: SDFLTYHTFPTIGX-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 181.24, ALogP 3.33, HBA 1, HBD 0, PSA 4.93, QED 0.5
Compound (SMILES): O=C(NCCc1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIKey: DUDPYHGWFFLHRW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Mechanism based inhibition of rat cytochrome P450 CYP1A1 measured by ethoxyresorufin O-deethylation warfarin R-6 and R-8 hydroxylation
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 277.11, ALogP 2.06, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): C#Cc1ccc(NC(C)=O)cc1
InChIKey: HZEDCCWIEHFCPL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Mechanism based inhibition of rat cytochrome P450 CYP1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 159.19, ALogP 1.63, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): C#CC(C)(C)C
InChIKey: PPWNCLVNXGCGAF-UHFFFAOYSA-N
Target: Cytochrome P450 2B4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00178
Assay: Mechanism based inhibition of rabbit cytochrome P450 CYP2B4 measured by 7-EFC O-deethylation activity
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 82.15, ALogP 1.67, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CC#CCCCc1ccccc1
InChIKey: BYQGPSNMZZGRQP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Mechanism based inhibition of rat cytochrome P450 CYP1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 158.24, ALogP 3.03, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): C#Cc1ccc2c(ccc3ccccc32)c1
InChIKey: OEMQNFYGCFXEEJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Mechanism based inhibition of rat cytochrome P450 CYP1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 202.26, ALogP 3.97, HBA 0, HBD 0, PSA 0, QED 0.38
Compound (SMILES): C#Cc1ccc2ccc3ccccc3c2c1
InChIKey: LOGSUFFLSMEOEC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Mechanism based inhibition of rat cytochrome P450 CYP1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 202.26, ALogP 3.97, HBA 0, HBD 0, PSA 0, QED 0.38
Compound (SMILES): C#Cc1cc2ccccc2c2ccccc12
InChIKey: FMKVRRYQWWPOAL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04799
Assay: Mechanism based inhibition of rat cytochrome P450 CYP1A2 measured by 7-methoxyresorufin O-demethylation (MROD)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 202.26, ALogP 3.97, HBA 0, HBD 0, PSA 0, QED 0.38
Compound (SMILES): C#CCN(C)C(C)CCCCC.C#CCN[C@@H](C)CCCCC.C#CCN[C@H](C)CCCCC
InChIKey: VYYVMOZEUBTUOE-SCRBEDTGSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Mechanism based inhibition of rat cytochrome P450 CYP2B1 measured by 7-pentoxyresorufin O-deethylation activity (PROD)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.83
Compound (SMILES): C#CC(C)OC(C)(C)C
InChIKey: FIQFHOBKZSUGLM-UHFFFAOYSA-N
Target: Cytochrome P450 2B4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00178
Assay: Mechanism based inhibition of rabbit cytochrome P450 CYP2B4 measured by 7-EFC O-deethylation activity
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 126.2, ALogP 1.82, HBA 1, HBD 0, PSA 9.23, QED 0.49
Compound (SMILES): C#Cc1ccc2ccc3cccc4ccc1c2c34
InChIKey: VEBUBSLYGRMOSZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Mechanism based inhibition of rat cytochrome P450 CYP1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 226.28, ALogP 4.57, HBA 0, HBD 0, PSA 0, QED 0.3
Compound (SMILES): C#Cc1cc2cccc3ccc4cccc1c4c32
InChIKey: MWCIWTVUVKVTQG-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Mechanism based inhibition of rat cytochrome P450 CYP1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 226.28, ALogP 4.57, HBA 0, HBD 0, PSA 0, QED 0.3
Compound (SMILES): CC(Nn1nnc2ccccc21)c1ccccc1
InChIKey: ZNKDFAUZPHKYJI-UHFFFAOYSA-N
Target: Cytochrome P450 2B11 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P24460
Assay: Mechanism based inhibition of dog cytochrome P450 CYP2B11 measured by Diazepam N1-demethylation using recombinant enzyme
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 238.29, ALogP 2.74, HBA 4, HBD 1, PSA 42.74, QED 0.76
Compound (SMILES): CCCCCCCCCCCCS[C@H](C(=O)Nc1cc(C)c(O)c(C)c1C)c1ccccc1
InChIKey: ZXEIEKDGPVTZLD-NDEPHWFRSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.74, ALogP 8.65, HBA 3, HBD 2, PSA 49.33, QED 0.2
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341
InChIKey: HKOIXWVRNLGFOR-KOFBORESSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 285.34, ALogP 1.16, HBA 4, HBD 2, PSA 50.72, QED 0.76
Compound (SMILES): CCS[C@]1(SC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: DXEXNWDGDYUITL-FXSSSKFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 410.62, ALogP 5.17, HBA 4, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): C=N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1
InChIKey: FZECHKJQHUVANE-MCYUEQNJSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.42, ALogP 1.06, HBA 5, HBD 2, PSA 99.07, QED 0.6
Compound (SMILES): CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O
InChIKey: AFJYYKSVHJGXSN-XHKIUTQPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 769.97, ALogP 6.07, HBA 12, HBD 3, PSA 154.73, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)C(=O)O
InChIKey: FKHUGQZRBPETJR-FZKCHLSLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 887.13, ALogP 1.71, HBA 12, HBD 10, PSA 305.04, QED 0.04
Compound (SMILES): CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: WMPQMBUXZHMEFZ-YJPJVVPASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration on human prostatic 5-alpha reductase 2 isozyme
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 459.68, ALogP 4.82, HBA 3, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): CC1OC2OC(=O)OC2C2=C1C(=O)c1c(O)cccc1C2=O
InChIKey: MCSWCIQAECMQGP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 302.24, ALogP 1.35, HBA 7, HBD 1, PSA 99.13, QED 0.72
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.Cl
InChIKey: NAHATSPWSULUAA-ZQGPYOJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound administered subcutaneously was evaluated for inhibition constant measured as the displacement of [3H]DAGO from rat brain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 311.38, ALogP 1.75, HBA 4, HBD 2, PSA 52.93, QED 0.82
Compound (SMILES): CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC
InChIKey: VYWWNRMSAPEJLS-MDWYKHENSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 828.01, ALogP 3.16, HBA 16, HBD 3, PSA 206.05, QED 0.14
Compound (SMILES): NC(=O)N1C(=O)/C(=C(\O)c2cccs2)c2cc(Cl)ccc21
InChIKey: LXIKEPCNDFVJKC-QXMHVHEDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.76, ALogP 3.25, HBA 4, HBD 2, PSA 83.63, QED 0.62
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nn(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: MHDDZDPNIDVLNK-ZGIWMXSJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.59, ALogP 3.01, HBA 5, HBD 1, PSA 72.19, QED 0.71
Compound (SMILES): CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O.[Br-]
InChIKey: KEWHKYJURDBRMN-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.46, ALogP 2.85, HBA 3, HBD 1, PSA 46.53, QED 0.67