lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Br)cc4)CC3)c2cc1OC
InChIKey: QTFMMQSMBKZHLY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.34, ALogP 3.76, HBA 6, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](N)C2)cc1
InChIKey: PHNZBVSSQHIXIP-AWEZNQCLSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human Histamine H2 receptor (For compound 11)
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 262.35, ALogP 1.69, HBA 4, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: RUJUSCZEDDAGAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1E receptor
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: PECNGMJVFOGIBW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 549.72, ALogP 3.33, HBA 7, HBD 3, PSA 125.04, QED 0.2
Compound (SMILES): Cc1ccc(-c2cc(C3C(c4ccc(Cl)cc4)CC4CCC3N4C)on2)cc1
InChIKey: AUXUFNHAVGIVDC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: GJIUZUFTZYRFFF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 456.55, ALogP 4.93, HBA 3, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(O)c3ccc(C)nc3n2)cc1
InChIKey: JYIITCYTXQXDCX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in human brain cortical membranes
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 293.33, ALogP 3.27, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AZBFJRKVMWGATI-WCJDZCQJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards mouse Opioid receptor delta 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]DPDGE as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1319.59
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccccc1-3
InChIKey: KGVGNTCIQIYLQU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 353.47, ALogP 6.44, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)cc1)Oc1ccccc1-3
InChIKey: NTXRXSSTKKNELF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 1592 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.49, ALogP 6.75, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: CTCHAYJBEBAVDT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 2219 nM (pChEMBL 5.650000095367432)
Descriptors: MW 421.46, ALogP 7.46, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CCCCCSC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: QRMYKAASZNXXRJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity against Acetylcholinesterase of purified Octopus brain (OB)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 234.38, ALogP 2.75, HBA 3, HBD 0, PSA 26.3, QED 0.38
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(F)c1)Oc1ccccc1-3
InChIKey: WNRXXFMGMKLIHP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC[N+](C)(C)c1cccc(O)c1.[Cl-]
InChIKey: BXKDSDJJOVIHMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity against Acetylcholinesterase of purified Octopus brain (OB)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Br)c1)Oc1ccccc1-3
InChIKey: YPUGASLTKIAOPT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 432.36, ALogP 7.21, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(C)cc(Br)c1)Oc1ccccc1-3
InChIKey: BDYFDDGUXXUNJN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of CV-1 cells in cotransfection assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.39, ALogP 7.51, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Br)cc1)Oc1ccccc1-3
InChIKey: POYMYRFGHYKMSL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 432.36, ALogP 7.21, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CCCCCCCCCCc1cccc2c1C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: OYPYXQXNEBSSGB-URXFXBBRSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]-PDBu from protein kinase C gamma-C1B domain
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)c(F)c1)Oc1ccccc1-3
InChIKey: NTYALJAURYTROE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.48, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccccc1-3
InChIKey: MMQYPFTZXJAWGY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 2035 nM (pChEMBL 5.690000057220459)
Descriptors: MW 401.94, ALogP 7.4, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(Cl)c1)Oc1ccccc1-3
InChIKey: GAUXDXUKQPFNPK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): CCCc1cc(O)c2ccc(C)nc2n1
InChIKey: JAFFZYFREVCDTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in human brain cortical membranes
Measurement: Ki = 1447 nM (pChEMBL 5.840000152587891)
Descriptors: MW 202.26, ALogP 2.6, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): Cc1cc(O)c2ccc(N)nc2n1
InChIKey: FPRARRWNHBXCFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 175.19, ALogP 1.23, HBA 4, HBD 2, PSA 72.03, QED 0.63
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Selectivity against Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 527.67, ALogP 5.99, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: ZYVVHWBUHYZJFE-UPVQGACJSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C gamma C1a domain
Measurement: Ki = 6321 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)O[C@H](CO)C2
InChIKey: MVQGUYKZTHVOEH-UPVQGACJSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]-PDBu from protein kinase C gamma-C1B domain
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CCCCCCCCCCCN1c2ccccc2C[C@@H](CO)OC(=O)[C@@H]1C(C)C
InChIKey: NFRKACJUZYOBMM-UPVQGACJSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]-PDBu from protein kinase C gamma-C1B domain
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.61, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CN(C)c1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: BEMRWFAUJDRLIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in human brain cortical membranes
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 265.32, ALogP 3.07, HBA 4, HBD 1, PSA 49.25, QED 0.77
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(O)cc1
InChIKey: PLAOAGFXNCEZMZ-UKTHLTGXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by ELISA-based kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: BHMZJUVAVWRNLN-QXMHVHEDSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for inhibitory effect against phosphorylation of [methyl-3H]dThd by HSV-1 Thymidine kinase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.53, ALogP 4.41, HBA 4, HBD 1, PSA 64.09, QED 0.33
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OCC(O)CN(C)C)cc2)n1
InChIKey: VCPXSBULBDYRLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 418.5, ALogP 3.14, HBA 8, HBD 2, PSA 87.81, QED 0.45
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CCCOc1c(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cnn1-c1ccccn1
InChIKey: QXVGJSQBMXLJEN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro binding affinity towards trypsin was determined
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 456.62, ALogP 4.91, HBA 9, HBD 2, PSA 102.7, QED 0.22
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKI8
Assay: Binding constant for TLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): Cc1ncc(CO)c(C=O)c1O
InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 167.16, ALogP 0.4, HBA 4, HBD 2, PSA 70.42, QED 0.63
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Br
InChIKey: RMGWEAQQLIKPLW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for baculovirus-expressed Retinoic acid receptor RAR beta
Measurement: Kd = 17374 nM (pChEMBL 4.760000228881836)
Descriptors: MW 482.32, ALogP 5.73, HBA 3, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCN(CCO)CCOCCn1cc2c2ccccc21
InChIKey: YZCCPMVBDYCXOW-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKC-beta II mediated IL-8 release from HEK293 cells by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 528.61, ALogP 2.5, HBA 8, HBD 2, PSA 97.96, QED 0.39
Compound (SMILES): CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1
InChIKey: DQVPZOKGUAQGTM-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 524.67, ALogP 2.97, HBA 7, HBD 1, PSA 65.75, QED 0.36
Compound (SMILES): CC1CCC(OC(=O)Cc2ccncc2)CC1
InChIKey: NKAHXGOZOPYCMD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 233.31, ALogP 2.75, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): O=C(Cc1ccncc1)OC1=CC2CCC1C2
InChIKey: PFEGXRRLJGZVRH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 229.28, ALogP 2.48, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)Cc1ccncc1)C2
InChIKey: NSQKKDPESVFIHD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 273.38, ALogP 3.38, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1C(OC(=O)Cc2ccncc2)CC2CC1C2(C)C
InChIKey: FYHFPSGWNXSFBI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-ZIYNGMLESA-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 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RBUKOAKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): c1ccc(CNc2ncnc3ccccc23)cc1
InChIKey: FVWANTDQRFSCAL-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 235.29, ALogP 3.24, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO
InChIKey: FMVHVRYFQIXOAF-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.23
Compound (SMILES): COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 326.44, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-MOPGFXCFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: SJGVXVZUSQLLJB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as blockade of acid-induced receptor activation by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.32, ALogP 4.58, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C(CCl)c1ccccc1
InChIKey: IMACFCSSMIZSPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 154.6, ALogP 2.11, HBA 1, HBD 0, PSA 17.07, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChIKey: PREBVFJICNPEKM-YDWXAUTNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.33, ALogP 3.35, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: ITMJPTIFWLPIOL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity at human CCK2 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 561.64, ALogP 5.33, HBA 4, HBD 2, PSA 102.06, QED 0.3
Compound (SMILES): CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1
InChIKey: UXKZMYMPEYJJKA-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 511.63, ALogP 3.06, HBA 7, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): CN1CCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCCOCC1
InChIKey: QUTRBEMNJLJANB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKC-beta II mediated IL-8 release from HEK293 cells by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.36
Compound (SMILES): Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: JCSGFHVFHSKIJH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-KCZVDYSFSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: SFDFKLDQKSPRHB-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: HJTVQHVGMGKONQ-LUZURFALSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 338.36, ALogP 3.36, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@H](C)C1
InChIKey: DZIVFTSZIVQCKX-BWKNWUBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Mu opioid receptor using [35S]GTP-gamma-S, binding assay in guinea pig caudate membranes blocked with 6000 nM CTAP
Measurement: Kd = 3604 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): N=C(N)NCCCCNC(=N)N
InChIKey: HGMDNMBBCKDWTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 172.24, ALogP -1.27, HBA 2, HBD 6, PSA 123.8, QED 0.18
Compound (SMILES): CN1CCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: JHWNRWTWKSNTOD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.63, ALogP 3.06, HBA 7, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): CCN1CCOCCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: FNTXTLNLTQPVBJ-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: MMMVHDBARFPCLX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.43, ALogP 3.91, HBA 5, HBD 4, PSA 116.78, QED 0.31
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)cc(Nc3ncccn3)c2c1
InChIKey: CSWQJKHBMACTGB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 411.47, ALogP 3.37, HBA 6, HBD 5, PSA 142.8, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: VCYDEUCPMLCHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D (unknown origin) assessed as inhibition constant
Measurement: Ki > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 272.35, ALogP 2.33, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3cccc(OC4CCCC4)c3)cc3ccc(C(=N)N)cc23)co1
InChIKey: ONSBFNASIDWXPA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 531.63, ALogP 5.75, HBA 6, HBD 3, PSA 135.48, QED 0.2
Compound (SMILES): N=C(N)c1ccc2cccc(Nc3ncccn3)c2c1
InChIKey: GRQLDCHTDNYVQI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 263.3, ALogP 2.66, HBA 4, HBD 3, PSA 87.68, QED 0.5
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Br)cc4)CC3)c2cc1OC
InChIKey: QTFMMQSMBKZHLY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (VEGFR-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.34, ALogP 3.76, HBA 6, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](N)C2)cc1
InChIKey: PHNZBVSSQHIXIP-AWEZNQCLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human Histamine H1 receptor (For compound 11)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 262.35, ALogP 1.69, HBA 4, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: RUJUSCZEDDAGAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C3C(c4ccc(Cl)cc4)CC4CCC3N4C)on2)cc1
InChIKey: AUXUFNHAVGIVDC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: GJIUZUFTZYRFFF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 456.55, ALogP 4.93, HBA 3, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AZBFJRKVMWGATI-WCJDZCQJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of Forskolin-Stimulated Adenylyl Cyclase in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1319.59
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccccc1-3
InChIKey: KGVGNTCIQIYLQU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity was determined on Human androgen receptor (hAR) using progesterone as radioligand.
Measurement: Ki = 1856 nM (pChEMBL 5.730000019073486)
Descriptors: MW 353.47, ALogP 6.44, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)cc1)Oc1ccccc1-3
InChIKey: NTXRXSSTKKNELF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity was determined on Human androgen receptor (hAR) using progesterone as radioligand.
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 367.49, ALogP 6.75, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory concentration required to inhibit serotonin transporter 5-HTT was determined by using [3H]paroxetine radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: CTCHAYJBEBAVDT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity was determined on Human androgen receptor (hAR) using progesterone as radioligand.
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 421.46, ALogP 7.46, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(F)c1)Oc1ccccc1-3
InChIKey: WNRXXFMGMKLIHP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity was determined on Human androgen receptor (hAR) using progesterone as radioligand.
Measurement: Ki = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC[N+](C)(C)c1cccc(O)c1.[Cl-]
InChIKey: BXKDSDJJOVIHMX-UHFFFAOYSA-N
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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Br)c1)Oc1ccccc1-3
InChIKey: YPUGASLTKIAOPT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity was determined on Human androgen receptor (hAR) using progesterone as radioligand.
Measurement: Ki = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 432.36, ALogP 7.21, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(C)cc(Br)c1)Oc1ccccc1-3
InChIKey: BDYFDDGUXXUNJN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity was determined on Human androgen receptor (hAR) using progesterone as radioligand.
Measurement: Ki = 3499 nM (pChEMBL 5.460000038146973)
Descriptors: MW 446.39, ALogP 7.51, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Br)cc1)Oc1ccccc1-3
InChIKey: POYMYRFGHYKMSL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity was determined on Human androgen receptor (hAR) using progesterone as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.36, ALogP 7.21, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CCCCCCCCCCc1cccc2c1C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: OYPYXQXNEBSSGB-URXFXBBRSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from protein kinase C Delta-C1A domain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)c(F)c1)Oc1ccccc1-3
InChIKey: NTYALJAURYTROE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity was determined on Human androgen receptor (hAR) using progesterone as radioligand.
Measurement: Ki = 1581 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.48, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccccc1-3
InChIKey: MMQYPFTZXJAWGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity was determined on Human androgen receptor (hAR) using progesterone as radioligand.
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 401.94, ALogP 7.4, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(Cl)c1)Oc1ccccc1-3
InChIKey: GAUXDXUKQPFNPK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity was determined on Human androgen receptor (hAR) using progesterone as radioligand.
Measurement: Ki = 5831 nM (pChEMBL 5.230000019073486)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): CCCc1cc(O)c2ccc(C)nc2n1
InChIKey: JAFFZYFREVCDTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 202.26, ALogP 2.6, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Selectivity against Epidermal growth factor receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 527.67, ALogP 5.99, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: ZYVVHWBUHYZJFE-UPVQGACJSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C gamma C1b domain
Measurement: Ki = 17574 nM (pChEMBL 4.75)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)O[C@H](CO)C2
InChIKey: MVQGUYKZTHVOEH-UPVQGACJSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from protein kinase C Delta-C1A domain
Measurement: Ki = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CCCCCCCCCCCN1c2ccccc2C[C@@H](CO)OC(=O)[C@@H]1C(C)C
InChIKey: NFRKACJUZYOBMM-UPVQGACJSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from protein kinase C Delta-C1A domain
Measurement: Ki = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 403.61, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CN(C)c1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: BEMRWFAUJDRLIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 265.32, ALogP 3.07, HBA 4, HBD 1, PSA 49.25, QED 0.77
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(O)cc1
InChIKey: PLAOAGFXNCEZMZ-UKTHLTGXSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: BHMZJUVAVWRNLN-QXMHVHEDSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory concentration against HSV-1 TK (WT) catalyzed [3H]-GCV phosphorylation
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.53, ALogP 4.41, HBA 4, HBD 1, PSA 64.09, QED 0.33
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O94921
Assay: Binding constant for PFTK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Br
InChIKey: RMGWEAQQLIKPLW-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for baculovirus-expressed Retinoic acid receptor RAR gamma
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.32, ALogP 5.73, HBA 3, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1
InChIKey: DQVPZOKGUAQGTM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 524.67, ALogP 2.97, HBA 7, HBD 1, PSA 65.75, QED 0.36
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-ZIYNGMLESA-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 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CaM-KKbeta
Measurement: Ki = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RBUKOAKNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): c1ccc(CNc2ncnc3ccccc23)cc1
InChIKey: FVWANTDQRFSCAL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.29, ALogP 3.24, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO
InChIKey: FMVHVRYFQIXOAF-DOFZRALJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.23
Compound (SMILES): COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 326.44, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-MOPGFXCFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: SJGVXVZUSQLLJB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as blockade of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 345.32, ALogP 4.58, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C(CCl)c1ccccc1
InChIKey: IMACFCSSMIZSPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 154.6, ALogP 2.11, HBA 1, HBD 0, PSA 17.07, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChIKey: PREBVFJICNPEKM-YDWXAUTNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Anti-oxidant activity in DPPH radicak scavenging assay; n=3-4
Measurement: IC50 = 36370 nM (pChEMBL 4.440000057220459)
Descriptors: MW 308.33, ALogP 3.35, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: ITMJPTIFWLPIOL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 561.64, ALogP 5.33, HBA 4, HBD 2, PSA 102.06, QED 0.3