lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: WRSQDCNPGOEXAQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 483.46, ALogP 4.52, HBA 4, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): CC1(N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIKey: OCGBVLQLCRQMAB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 517.91, ALogP 5.17, HBA 4, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: JCZKKGZHOSBLBV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.98, ALogP 3.3, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CN(c1cccc(NC(=O)CN2C(=O)N(CC(=O)C(C)(C)C)c3ccccc3N(C3CCCCC3)C2=O)c1)c1nn[nH]n1
InChIKey: FBOPUWVLYGBEMF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in immature rat stomach assessed as pentagastrin-induced acid secretion
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 587.69, ALogP 4.72, HBA 8, HBD 2, PSA 147.73, QED 0.38
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: KZUCBEYDRUCBCS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.3, ALogP 3.39, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(N)cc3)cc1)CC2
InChIKey: IPGHATJIKSKXQN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.54, ALogP 4.14, HBA 5, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: GYKIUADIZSYZGZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 401.47, ALogP 4.45, HBA 4, HBD 1, PSA 75.48, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(SCC(=O)O)c2)C(=O)N(C2CCCCCC2)c2ccccc21
InChIKey: ODMAYKFSTPTMKE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in immature rat stomach assessed as pentagastrin-induced acid secretion
Measurement: Kd = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 594.73, ALogP 6.01, HBA 6, HBD 2, PSA 127.33, QED 0.27
Compound (SMILES): Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
InChIKey: DBQZASGDXHKXJF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 371.48, ALogP 4.12, HBA 3, HBD 2, PSA 58.36, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: JMEQSJIJVWFGMT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.52, ALogP 4.47, HBA 6, HBD 1, PSA 93.94, QED 0.39
Compound (SMILES): Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: PLXFRDQUOPPVHF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from A2A adenosine receptor (unknown origin) expressed in HEK cell membrane incubated for 60 mins at room temperature by NXT microplate scintillation counter analysis
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 247.3, ALogP 3.39, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: WNTHBRVKPVTIQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 526.41, ALogP 4.67, HBA 6, HBD 0, PSA 82.44, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ncc[nH]1
InChIKey: PFUVPVAVWLKTQT-VXKWHMMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically-stimulated mouse vas deferens contraction
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 447.54, ALogP 1.87, HBA 5, HBD 4, PSA 124.34, QED 0.46
Compound (SMILES): [O-][C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RPLSMILMVIUFAQ-VVWMKKEXSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat isomaltase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 254.3, ALogP -4.22, HBA 6, HBD 5, PSA 124.21, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCC2)cc1
InChIKey: AXIVEKSLVVRMNI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 52905 nM (pChEMBL 4.28000020980835)
Descriptors: MW 290.43, ALogP 3.09, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3N)cc1)CC2
InChIKey: TWOKPTYSAQWXIV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 431.54, ALogP 4.14, HBA 5, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4ncccc4c3)cc1)CC2
InChIKey: CQDVKUSRUIHSQR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 467.57, ALogP 5.11, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: SGQWLVLTMUGAHO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 401.47, ALogP 4.45, HBA 4, HBD 1, PSA 75.48, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CCC(=O)O)c2)C(=O)N(C2CCCCC2)c2ccccc21
InChIKey: DCDJQVPDQHYOFS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in immature rat stomach assessed as pentagastrin-induced acid secretion
Measurement: Kd = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 562.67, ALogP 5.46, HBA 5, HBD 2, PSA 127.33, QED 0.42
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(NC(=O)C2CCCC2)nc1-c1ccccc1
InChIKey: DJXZJUCLYUCBCO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of CPA-induced decrease in forskolin-stimulated cAMP production by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.44, ALogP 4.81, HBA 4, HBD 1, PSA 78.67, QED 0.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc(-c2ccccc2)c[nH]1
InChIKey: LKMAEHUMCHTBER-XCZPVHLTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-stimulated Hartley guinea pig contraction
Measurement: IC50 = 153.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 523.64, ALogP 3.54, HBA 5, HBD 4, PSA 124.34, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC1Cc2ccccc2C1
InChIKey: DDWRUPXWANOFLU-VMPREFPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically-stimulated mouse vas deferens contraction
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 497.64, ALogP 3.36, HBA 4, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): OCC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: CEVWULHGGQMGPD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 346.52, ALogP 3.15, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccnc3)cc1)CC2
InChIKey: MDBYETDBYDWXIF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.51, ALogP 3.95, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc1)CC2
InChIKey: OPEFHOQGDRRMFK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.52, ALogP 4.47, HBA 6, HBD 1, PSA 93.94, QED 0.39
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncn[nH]4)c4ccccc43)CC2)C(C)C)c1
InChIKey: QMBXCQBKMMLGAG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 518.66, ALogP 4.42, HBA 8, HBD 1, PSA 90.2, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1cc2ccccc2[nH]1
InChIKey: WOVWFYGUXKNNEL-XCZPVHLTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-stimulated Hartley guinea pig contraction
Measurement: IC50 = 208.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.61, ALogP 3.63, HBA 4, HBD 4, PSA 111.45, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2s1
InChIKey: AWMRTINMSUQIBM-ZCYQVOJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-stimulated Hartley guinea pig contraction
Measurement: IC50 = 129.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 514.65, ALogP 3.76, HBA 6, HBD 3, PSA 108.55, QED 0.36
Compound (SMILES): OCCN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SPYQWYTVWZBEHS-FSDSQADBSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase assessed as glucose release by Glucose B-test
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc4ccccc4cn3)cc1)CC2
InChIKey: RJSOUZKIJXBVSO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 467.57, ALogP 5.11, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12
InChIKey: FTVHWJZIFKOGPZ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.3, ALogP 1.64, HBA 5, HBD 1, PSA 62.91, QED 0.84
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CCc1ccccc1
InChIKey: ZENAMHIXXPKHSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 462.34, ALogP 5.46, HBA 4, HBD 0, PSA 48.3, QED 0.37
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CCCc1ccccc1
InChIKey: DOQRPWCYSAVGDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 476.37, ALogP 5.85, HBA 4, HBD 0, PSA 48.3, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2o1
InChIKey: JBEVAWMNEBELDV-ZCYQVOJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-stimulated Hartley guinea pig contraction
Measurement: IC50 = 169.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.58, ALogP 3.29, HBA 6, HBD 3, PSA 121.69, QED 0.38
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccccc1
InChIKey: AMNOMUYOEKCNPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 448.32, ALogP 5.27, HBA 4, HBD 0, PSA 48.3, QED 0.4
Compound (SMILES): OCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: AGFACLQFIYFFOI-DBRKOABJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat intestinal maltase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.33
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CC1CCCCC1
InChIKey: APSWQJGGHYCBBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 454.36, ALogP 5.8, HBA 4, HBD 0, PSA 48.3, QED 0.47
Compound (SMILES): O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIKey: QMUIAECUXMHILL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.38, ALogP 2.12, HBA 6, HBD 3, PSA 133.24, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cnc4ccccc4n3)cc1)CC2
InChIKey: OWDKQYZKJSCJLQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 468.56, ALogP 4.5, HBA 6, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C)cc3)cc1)CC2
InChIKey: YKXTXQJFMGBJLD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 549.67, ALogP 6.12, HBA 5, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(NC(=O)C2CCCC2)nc1-c1ccc2c(c1)OCO2
InChIKey: SYSUVQKHSMDCHY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from A2A adenosine receptor (unknown origin) expressed in HEK cell membrane incubated for 60 mins at room temperature by NXT microplate scintillation counter analysis
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.45, ALogP 4.54, HBA 6, HBD 1, PSA 97.13, QED 0.68
Compound (SMILES): O=C(O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CC1CCCCC1
InChIKey: RNYKZORPQQHVQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 440.34, ALogP 5.71, HBA 3, HBD 1, PSA 59.3, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4ccccc4c3)cc1)CC2
InChIKey: SNASXRQDKMDEGV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 466.58, ALogP 5.71, HBA 4, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): O=c1c2ccc(Br)cc2c(-c2ccccc2)c(CO)n1CC1CCCCC1
InChIKey: IEFDZKYOMOFCSV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 426.35, ALogP 5.5, HBA 3, HBD 1, PSA 42.23, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4ccccc34)cc1)CC2
InChIKey: IEXXWWLIVDRJDC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 466.58, ALogP 5.71, HBA 4, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc2c(c1)OCO2
InChIKey: GBQXIYDOPGLBKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 316.32, ALogP 2.99, HBA 6, HBD 1, PSA 94.05, QED 0.78
Compound (SMILES): OC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: PFYHYHZGDNWFIF-BXKVDMCESA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat sucrase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-MROZADKFSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as glucose release by Glucose B-test
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(Br)cc3)cc1)CC2
InChIKey: ITBQIBAPDGJXGN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 495.42, ALogP 5.32, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccccc1
InChIKey: JMXZSEAMWCKILY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 272.31, ALogP 3.26, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): OC[C@@H]1NC[C@H](O)[C@H]1O
InChIKey: OQEBIHBLFRADNM-YUPRTTJUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat sucrase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
InChIKey: FXDLPTVXBDPKOE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.41, ALogP 3.57, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(Br)c3)cc1)CC2
InChIKey: MCBGDRCVFPXMCN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 495.42, ALogP 5.32, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CC(=O)O)c2)C(=O)N(C2CCCCCC2)c2ccccc21
InChIKey: WWXMQBRXCZTGTK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in immature rat stomach assessed as pentagastrin-induced acid secretion
Measurement: Kd = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 562.67, ALogP 5.46, HBA 5, HBD 2, PSA 127.33, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)cc1)CC2
InChIKey: ATYXTVKHMLAWBZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells assessed as interference with calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 375.47, ALogP 4.63, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: IGXUIJCWJSVVRX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.5, ALogP 4.94, HBA 4, HBD 0, PSA 30.93, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3Br)cc1)CC2
InChIKey: IOPDQFLTYUGXTO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 495.42, ALogP 5.32, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): Cc1nc(-c2cccc(NC(=O)CN3C(=O)N(CC(=O)C(C)(C)C)c4ccccc4N(C4CCCCC4)C3=O)c2)cs1
InChIKey: CIOVKGNUGVLAMD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in immature rat stomach assessed as pentagastrin-induced acid secretion
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 587.75, ALogP 6.87, HBA 6, HBD 1, PSA 102.92, QED 0.32
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(/N=N/c4ccccc4)cc2)C3=O)c1
InChIKey: ZCTSXRRAYDSUNQ-NVQSTNCTSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin-mediated FS3 hydrolysis in human MDA-MB-435 cells by amplex red protocol
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 490.48, ALogP 5.85, HBA 6, HBD 2, PSA 128.5, QED 0.26
Compound (SMILES): O=C(O)/C=C\C(=O)NCc1ccccc1
InChIKey: BHWGQIYJCMMSNM-SREVYHEPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 205.21, ALogP 0.94, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])cc1)CC2
InChIKey: OZTAZMFFYFNCJK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 521.57, ALogP 4.48, HBA 8, HBD 1, PSA 112.4, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccnc4ccccc34)cc1)CC2
InChIKey: IXNDLQJURAGSQH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 467.57, ALogP 5.11, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CCCC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)C(=O)N(C2CCCCC2)c2ccccc21
InChIKey: RLKUXRWOAPPZQB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in immature rat stomach assessed as pentagastrin-induced acid secretion
Measurement: Kd = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 602.69, ALogP 5.57, HBA 7, HBD 2, PSA 148.92, QED 0.33
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1C3
InChIKey: DBEYVIGIPJSTOR-FHWLQOOXSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.46, ALogP 2.94, HBA 3, HBD 1, PSA 65.64, QED 0.82
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)C4c5ccccc5Oc5ccccc54)CC3)nc21
InChIKey: MXISJWFXBBXOJB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive-type inhibition of autotaxin-mediated pNP-TMP hydrolysis by Michaelis-Menten analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 570.63, ALogP 2.97, HBA 9, HBD 2, PSA 129.89, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
InChIKey: QEJZMMQJUXSSHX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.52, ALogP 5.09, HBA 3, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC
InChIKey: DFMNNXQUFBLCJT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 476.57, ALogP 4.57, HBA 6, HBD 1, PSA 69.26, QED 0.49
Compound (SMILES): CNc1cccc(NC(=O)CN2C(=O)N(CC(=O)C(C)(C)C)c3ccccc3N(C3CCCCC3)C2=O)c1
InChIKey: GKODGPCMRMTNFB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in immature rat stomach assessed as pentagastrin-induced acid secretion
Measurement: Kd = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 519.65, ALogP 5.48, HBA 5, HBD 2, PSA 102.06, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)C(=O)N(C2CCCCC2)c2ccccc21
InChIKey: AIQFACLFKVFQQI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in immature rat stomach assessed as pentagastrin-induced acid secretion
Measurement: Kd = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 574.64, ALogP 4.78, HBA 7, HBD 2, PSA 148.92, QED 0.41
Compound (SMILES): N#Cc1c(N)nc(-c2ccccc2)nc1-c1ccccc1
InChIKey: RVAUJCJDJMOIOL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.31, ALogP 3.26, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1
InChIKey: GMMMLQZLHXIAPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.62, ALogP 3.75, HBA 7, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: SQERRIVHBWCION-IWGRKNQJSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.48, ALogP 6.2, HBA 2, HBD 4, PSA 115.06, QED 0.21
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3cccc([N+](=O)[O-])c3)n2)ccc1O
InChIKey: CPOCVIRWKYNKLB-JMQWPVDRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.5, ALogP 5.55, HBA 8, HBD 2, PSA 119.88, QED 0.25
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccc(OC)cc2)CC1
InChIKey: DBJFBHNMHQIBDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 573.67, ALogP 4.15, HBA 8, HBD 1, PSA 88.93, QED 0.29
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: XITNJWUZFRCEAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccccc3)n2)ccc1O
InChIKey: QUOCIDQIFWYHLB-QHKWOANTSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of autophosphorylated alphaCaMK2 using GST-NR2A as substrate incubated for 1 min prior to substrate addition measured after 1 min in presence of EGTA
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 440.5, ALogP 5.64, HBA 6, HBD 2, PSA 76.74, QED 0.39
Compound (SMILES): C[C@@H]1N[C@H](C(=O)N(C)CC#N)C[C@@H]1C(=O)N(C)C
InChIKey: WSSUDCNBWLNBBU-GUBZILKMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 252.32, ALogP -0.58, HBA 4, HBD 1, PSA 76.44, QED 0.68
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3cc(F)ccc3c(=O)n2-c2ccc(OC)cc2)CC1
InChIKey: OBUBLVFQIMPZAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 573.67, ALogP 4.15, HBA 8, HBD 1, PSA 88.93, QED 0.29
Compound (SMILES): COc1cc(Nc2nn3c(N[C@H](CO)Cc4ccccc4)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
InChIKey: HVKVREKLPAMYHA-IBGZPJMESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.58, ALogP 3.48, HBA 9, HBD 4, PSA 136.03, QED 0.24
Compound (SMILES): O=C(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1
InChIKey: YBKCQCAJYCNQFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 567.59, ALogP 4.76, HBA 6, HBD 1, PSA 70.47, QED 0.31
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: LSBYSFJBFKEHKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 509.65, ALogP 4.22, HBA 6, HBD 1, PSA 70.47, QED 0.39
Compound (SMILES): Cc1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1C
InChIKey: NAMNOFGNKOBCKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 5874 nM (pChEMBL 5.230000019073486)
Descriptors: MW 495.63, ALogP 3.83, HBA 6, HBD 1, PSA 70.47, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3O)c2)cc1
InChIKey: ARMUMDQSBHKWPS-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.46, ALogP 5.39, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): C/C(=C/C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: GGUVRMBIEPYOKL-WMVCGJOFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 510.59, ALogP 5.64, HBA 6, HBD 2, PSA 101.66, QED 0.19
Compound (SMILES): CCN(CC)c1ccc2nc3c4cc(OCCCC(=O)O)ccc4c(=O)cc-3oc2c1
InChIKey: JQFPIXQCNKMBQH-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Binding affinity to bovine serum albumin
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.47, ALogP 4.54, HBA 6, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1
InChIKey: KOJCGDRJEPIJRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.64, ALogP 4.14, HBA 7, HBD 1, PSA 79.7, QED 0.32
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4cc(F)ccc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: JLBUARJMJJDHRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C\CC(CC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: FNYHAYNWVHCDNF-GDNBJRDFSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 380.36, ALogP 4.48, HBA 2, HBD 4, PSA 115.06, QED 0.35
Compound (SMILES): COc1cc(C=C(C(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: UBAXBJGMRVTJRB-LUZURFALSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 502.52, ALogP 4.78, HBA 8, HBD 3, PSA 122.52, QED 0.21
Compound (SMILES): COc1ccc(O[C@@H]2CCN(c3ncnc4cc(OC)c(OC)cc34)C2)cc1OC
InChIKey: LEVUGPXUDZVOIL-OAHLLOKOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 411.46, ALogP 3.32, HBA 8, HBD 0, PSA 75.17, QED 0.59
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)c(C4CC4)c3)c(I)c2)N1
InChIKey: HFNOBCLNQQFRAY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 590.15, ALogP 4.02, HBA 4, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)N1
InChIKey: HRXNUIDRDQCOBI-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 550.09, ALogP 3.14, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: LPSYBPXEZGCRHK-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 443.34, ALogP 2.89, HBA 5, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: YACYREUICRMBGB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 251.25, ALogP 2.12, HBA 6, HBD 1, PSA 82.24, QED 0.56
Compound (SMILES): Cc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: LOFMSGBJMJLFHW-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 564.12, ALogP 3.45, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CCc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: HCNAVNKQMIVZML-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 578.14, ALogP 3.71, HBA 4, HBD 3, PSA 87.66, QED 0.37
Compound (SMILES): COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: UPYGSQPRAHMDPD-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 429.31, ALogP 2.5, HBA 5, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): COc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: XWCKALNSQFREFM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 580.12, ALogP 3.15, HBA 5, HBD 3, PSA 96.89, QED 0.37
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccoc2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: ODCIIESFMJONKX-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 430.5, ALogP 3.38, HBA 6, HBD 3, PSA 117.87, QED 0.19
Compound (SMILES): O=C(Nc1nc2ccccc2n2nc(-c3ccco3)nc12)c1ccco1
InChIKey: SZACFGFCZCXEEA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.32, ALogP 3.38, HBA 7, HBD 1, PSA 98.46, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: YNEQATXCSOTUFM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.38, ALogP 3.72, HBA 6, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: GWCXAWLJUDTYNC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.41, ALogP 4.11, HBA 6, HBD 1, PSA 85.32, QED 0.49
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-NQIIRXRSSA-N
Target: 3-oxoacyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D6
Assay: Inhibition of FabG
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: JWJXVEFUJLKBBT-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 592.17, ALogP 4.27, HBA 4, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC3NC(=O)NC3=O)cc2Br)ccc1O
InChIKey: GDJGCPWBLBITAY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Effect on human TRbeta transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 498.17, ALogP 4.58, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Agonist activity at GST-labelled THRbeta ( 202 to 461 residues) (unknown origin) incubated for 2 hrs in presence SRC1-2 co-activator peptide by Alphascreen assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccoc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: AZBZCKBWCUKVAZ-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 416.47, ALogP 2.99, HBA 6, HBD 3, PSA 117.87, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: CKSGUYGGVBFTEX-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract by trypsin assay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 490.6, ALogP 4.94, HBA 5, HBD 3, PSA 104.73, QED 0.14
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4OC(F)(F)F)C3)c2cc1OC
InChIKey: IEQOYZRPRRCNMO-CYBMUJFWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of PDE3B
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 435.4, ALogP 4.2, HBA 7, HBD 0, PSA 65.94, QED 0.57
Compound (SMILES): c1coc(-c2nc3c(OCc4ccoc4)nc4ccccc4n3n2)c1
InChIKey: SSBDAIJNJZAUPA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 332.32, ALogP 3.71, HBA 7, HBD 0, PSA 78.59, QED 0.5
Compound (SMILES): CC(=O)Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: UZVPZEVIUXWHEK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 293.29, ALogP 2.5, HBA 6, HBD 1, PSA 85.32, QED 0.61
Compound (SMILES): C=CCc1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIKey: ZOGNBLKDKPCKGB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 268.31, ALogP 3.64, HBA 3, HBD 0, PSA 35.53, QED 0.47
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: KJRODMKCYYDVOU-VWLOTQADSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 476.57, ALogP 4.55, HBA 5, HBD 3, PSA 104.73, QED 0.15