lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Cc1ccccc1)C1=NCCN1
InChIKey: HMVNAMVZVZPOCS-SNVBAGLBSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheochromocytoma 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): CN1C(=O)[C@H](NC(=O)C2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: RWXQGNXIQRNZDC-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 = 1500 nM (pChEMBL 5.820000171661377)
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: 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 = 38000 nM (pChEMBL 4.420000076293945)
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: 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 = 60000 nM (pChEMBL 4.21999979019165)
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: 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 = 440 nM (pChEMBL 6.360000133514404)
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: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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: 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 > 100000 nM (pChEMBL 4)
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: 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 = 19000 nM (pChEMBL 4.71999979019165)
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: 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 = 4400 nM (pChEMBL 5.360000133514404)
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: 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 = 2000 nM (pChEMBL 5.699999809265137)
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: 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 = 9000 nM (pChEMBL 5.050000190734863)
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: 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 = 530 nM (pChEMBL 6.28000020980835)
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: 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 = 2400 nM (pChEMBL 5.619999885559082)
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: 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 = 680 nM (pChEMBL 6.170000076293945)
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: 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 = 750 nM (pChEMBL 6.119999885559082)
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] CCK-8 from Cholecystokinin type B receptor of guinea pig cerebral cortex
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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: 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 = 2400 nM (pChEMBL 5.619999885559082)
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)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21
InChIKey: NIQAYAGJQYCQNK-HSZRJFAPSA-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 = 6 nM (pChEMBL 8.220000267028809)
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: 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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 431.47, ALogP 3.33, HBA 4, HBD 1, PSA 71, QED 0.67
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-QFIPXVFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in HEK293 cell membranes
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)NC1CCCc2ccccc21
InChIKey: BCUIXRZIPCRVGV-NOUYKBLCSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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(Br)cc(OC)c1OC
InChIKey: WGLPSCZHULDZSS-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: Ki = 6.54 nM (pChEMBL 8.180000305175781)
Descriptors: MW 387.27, ALogP 2.39, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1[nH]c2ccccc2c2ncnc1-2
InChIKey: MUUDMNHZFNRQNG-ZDUSSCGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 516, ALogP 4.29, HBA 4, HBD 2, PSA 94.11, QED 0.53
Compound (SMILES): O=C1[C@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2cc(Cl)ccc2N1Cc1ccccc1
InChIKey: GWNRYMQDHQRTLN-NDEPHWFRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
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), 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 401.9, ALogP 5.06, HBA 2, HBD 3, PSA 56.92, QED 0.45
Compound (SMILES): CCN[C@H]1CC(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: QTRMDRWAWPNBKN-UMJHXOGRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.36, ALogP 5, HBA 6, HBD 1, PSA 59.51, QED 0.54
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.59, ALogP 8.03, HBA 3, HBD 0, PSA 39.44, QED 0.16
Compound (SMILES): CCCN1CCC[C@H](c2ccc(O)c(O)c2)C1
InChIKey: JBPMHBLMULBWFU-LBPRGKRZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity against Dopamine receptor D1 using [3H]SCH-23390 radioligand in rat striatal homogenate.
Measurement: Ki = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 235.33, ALogP 2.69, HBA 3, HBD 2, PSA 43.7, QED 0.79
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: Aggregation-based inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction incubated in sodium phosphate buffer at pH 6.2 in presence of NADPH and 0.05% Triton X-100 by detergent-addition assay
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 268.27, ALogP 1.48, HBA 3, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): Cn1c2ccccc2c2ccccc21
InChIKey: SDFLTYHTFPTIGX-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Mechanism based inhibition of rat cytochrome P450 CYP2B1
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 181.24, ALogP 3.33, HBA 1, HBD 0, PSA 4.93, QED 0.5
Compound (SMILES): C#Cc1cc2ccccc2c2ccccc12
InChIKey: FMKVRRYQWWPOAL-UHFFFAOYSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 202.26, ALogP 3.97, HBA 0, HBD 0, PSA 0, QED 0.38
Compound (SMILES): C#CC(C)OC(C)(C)C
InChIKey: FIQFHOBKZSUGLM-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Mechanism based inhibition of rabbit cytochrome P450 CYP2E1 measured by 7-EFC O-deethylation activity
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 126.2, ALogP 1.82, HBA 1, HBD 0, PSA 9.23, QED 0.49
Compound (SMILES): C#Cc1cc2cccc3ccc4cccc1c4c32
InChIKey: MWCIWTVUVKVTQG-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 = 1200 nM (pChEMBL 5.920000076293945)
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 liver microsomes
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 469.74, ALogP 8.65, HBA 3, HBD 2, PSA 49.33, QED 0.2
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: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
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: Binding affinity to DENV2 NS2B/NS3 protease assessed as inhibition constant
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 887.13, ALogP 1.71, HBA 12, HBD 10, PSA 305.04, QED 0.04
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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): CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O.[Br-]
InChIKey: KEWHKYJURDBRMN-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 332.46, ALogP 2.85, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H](CC[C@]3(O)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: IEXUMDBQLIVNHZ-YOUGDJEHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against human Androgen receptor
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 449.64, ALogP 5.16, HBA 4, HBD 2, PSA 60.77, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4ccccc43)c3ccccc3)cc2)CC1
InChIKey: FCLPVPNWFDOVKL-DQSJHHFOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using Ets-1 as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 481.6, ALogP 3.83, HBA 5, HBD 2, PSA 67.92, QED 0.52
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: GUBJNPWVIUFSTR-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(CCNCc2ccccc2OC)c(OC)cc1I
InChIKey: ZFUOLNAKPBFDIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B (unknown origin) assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1
InChIKey: YNDIAUKFXKEXSV-NSCUHMNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 360.43, ALogP 3.68, HBA 5, HBD 1, PSA 52.61, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C/C(=C\c1ccc(N(C)C)cc1)C2=O
InChIKey: BRJSGBLBUQXGOD-XNTDXEJSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-MOHJPFBDSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC3CSC3)cc2)cc1
InChIKey: GZZXJEYGTVNBBB-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 299.4, ALogP 3.74, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: NSKDXALGDBAGSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 334.22, ALogP 3.62, HBA 4, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1
InChIKey: VAMCQLMIOFWYCW-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 475.98, ALogP 2.9, HBA 6, HBD 1, PSA 90.55, QED 0.63
Compound (SMILES): Fc1cc(F)cc(-c2noc(/C=C/c3ccccc3Cl)n2)c1
InChIKey: VTCPQBHMTUISAP-AATRIKPKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 318.71, ALogP 4.84, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(F)c(F)c2)cc2sc(NC(=O)c3ccccc3)nc12
InChIKey: MEKHJMDRGYVRNI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 459.5, ALogP 4.94, HBA 5, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): Sc1ncc2cnccn12
InChIKey: ZXRJNTNPTZJIIA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 151.19, ALogP 1.02, HBA 4, HBD 1, PSA 30.19, QED 0.57
Compound (SMILES): COc1cc(C)c2sc3ccccc3c(=O)c2c1NCCN(C)C.O=C(O)/C=C/C(=O)O
InChIKey: REHIDBKFPHFTPN-WLHGVMLRSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  6301 nM (pChEMBL 5.201000213623047)
Descriptors: MW 342.46, ALogP 3.71, HBA 5, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(Cl)cc12
InChIKey: QMKOQSCXSYPIPB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay
Measurement: EC50 = 3434 nM (pChEMBL 5.460000038146973)
Descriptors: MW 208.69, ALogP 2.71, HBA 1, HBD 2, PSA 41.81, QED 0.78
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)c(F)c1
InChIKey: XAPVAKKLQGLNOY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.45, ALogP 2.26, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): O=C1/C(=C/C=C/c2ccco2)S/C(=N\c2ccccc2)N1c1ccccc1
InChIKey: QFWVLKOFFGZNPG-NEKVDDNCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.45, ALogP 5.64, HBA 4, HBD 0, PSA 45.81, QED 0.56
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5ncnc(N)c5c4)C3=O)cc2c1
InChIKey: QYAREYZTGPFYKL-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro evaluation of inhibitory activity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 491.57, ALogP 2.8, HBA 7, HBD 1, PSA 118.72, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: ZBJAXLDEWVZEPY-WGTNLPOBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 3148.61
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC[C@@H]1CCCN(C)C1
InChIKey: OZVUSEVFXCWUBV-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 430.91, ALogP 4.9, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@@H]1CCCN(C)C1
InChIKey: JFGLOXKNWPNMQT-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 475.36, ALogP 5, HBA 6, HBD 1, PSA 59.51, QED 0.54
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@]12CN3CCC1C2C3
InChIKey: VQZUPPBUGNMRJI-HKJQSTPSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: The ability to inhibit [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striata
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.78, ALogP 1.36, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N2CCC(CCF)CC2)C1
InChIKey: JMZFIOOXUXETFA-FQEVSTJZSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for its inhibitory activity against Serine protease chymotrypsin
Measurement: Ki = 11950 nM (pChEMBL 4.920000076293945)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was evaluated for its inhibitory activity against plasmin
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
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(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: Binding affinity towards Opioid receptor kappa 1 in guinea pig brain
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
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: Binding affinity towards Opioid receptor kappa 1 in guinea pig brain
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 852.8, ALogP 8.1, HBA 8, HBD 5, PSA 164.36, QED 0.05
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3CNc3ccccc3)cc2C1=O
InChIKey: UMHSZDAKIVGDNR-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 385.45, ALogP 2.09, HBA 5, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: IRUDQSQIPJJXFZ-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
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)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21
InChIKey: NIQAYAGJQYCQNK-HSZRJFAPSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 426.45, ALogP 3.88, HBA 3, HBD 2, PSA 77.56, QED 0.52
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-QFIPXVFZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human nociceptin opioid receptor expressed in HEK293 cell membranes
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: SCUOXPXCQXEGTR-NQCNTLBGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.9, ALogP 5.06, HBA 2, HBD 3, PSA 56.92, QED 0.45
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@H]1CCCN(C)C1
InChIKey: JFGLOXKNWPNMQT-AWEZNQCLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.36, ALogP 5, HBA 6, HBD 1, PSA 59.51, QED 0.54
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: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against vanilloid receptor 1 (VR1) using [3H]RTX in rat spinal cord membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.59, ALogP 8.03, HBA 3, HBD 0, PSA 39.44, QED 0.16
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 pretreated with 0.3M DMSO followed by compound addition by DMSO-perturbation assay
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): Cn1c2ccccc2c2ccccc21
InChIKey: SDFLTYHTFPTIGX-UHFFFAOYSA-N
Target: Cytochrome P450 2B4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00178
Assay: Mechanism based inhibition of rabbit cytochrome P450 CYP2B4
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 181.24, ALogP 3.33, HBA 1, HBD 0, PSA 4.93, QED 0.5
Compound (SMILES): CCCCCCCCCCCCS[C@H](C(=O)Nc1cc(C)c(O)c(C)c1C)c1ccccc1
InChIKey: ZXEIEKDGPVTZLD-NDEPHWFRSA-N
Target: Acetyl-CoA acetyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P24752
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 469.74, ALogP 8.65, HBA 3, HBD 2, PSA 49.33, QED 0.2
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: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
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): 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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components 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): 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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components 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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02768
Assay: Inhibition of COX-2 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs in by HPLC presence of calcium ionophore A23188 and lipopolysaccharide
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
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: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
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): CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O.[Br-]
InChIKey: KEWHKYJURDBRMN-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 332.46, ALogP 2.85, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H](CC[C@]3(O)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: IEXUMDBQLIVNHZ-YOUGDJEHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibitory activity against human glucocorticoid receptor (hGR)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 449.64, ALogP 5.16, HBA 4, HBD 2, PSA 60.77, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4ccccc43)c3ccccc3)cc2)CC1
InChIKey: FCLPVPNWFDOVKL-DQSJHHFOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of full length recombinant human N-terminal His-tagged CHK1 expressed in baculovirus infected Sf9 insect cells using CHK peptide as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 481.6, ALogP 3.83, HBA 5, HBD 2, PSA 67.92, QED 0.52
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: GUBJNPWVIUFSTR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS mediated phosphorylation using SYEGNSYTFIDPTQ as substrate after 80 mins by fluorescence polarization
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(CCNCc2ccccc2OC)c(OC)cc1I
InChIKey: ZFUOLNAKPBFDIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C (unknown origin) assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1
InChIKey: YNDIAUKFXKEXSV-NSCUHMNNSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: In Vitro Inhibition Assay: Table 5: Fresh solutions of the test compounds (2.5 mM in DMSO) are diluted in PBS pH7.4, at concentrations between 0.5 nM and 5 μM in the presence of α-syn (200 nM), Aβ1-42 (500 nM) or Tau (200 nM) fibres and ThT 500 nM in a final 2 mL volume. The samples are incubated for 1 h at room temperature (RT) to reach equilibrium. The binding of ThT to α-syn, Aβ1-42 or Tau fibres is measured by fluorescence (excitation: 440 nm, emission: 480 nm). Inhibition of ThT binding by increasing concentrations of each test compound is measured by fluorescence reduction. Due to the partial superposition between the emission spectra of some compounds and ThT, the compounds are also incubated with α-syn, Aβ1-42 or Tau fibers in the absence of ThT. For each concentration, the fluorescence values in the absence of ThT are subtracted from those in the presence of ThT. The results are expressed as a percentage of the maximum fluorescence value of the ThT measured in the absence of a competitor (100% bind).
Measurement: Ki = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 360.43, ALogP 3.68, HBA 5, HBD 1, PSA 52.61, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C/C(=C\c1ccc(N(C)C)cc1)C2=O
InChIKey: BRJSGBLBUQXGOD-XNTDXEJSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in rat striatal membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-MOHJPFBDSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC3CSC3)cc2)cc1
InChIKey: GZZXJEYGTVNBBB-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 299.4, ALogP 3.74, HBA 3, HBD 1, PSA 38.33, QED 0.93