lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)C1(O)CCC(F)(F)CC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: OKBSVQKIBXEOCI-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 512.9, ALogP 3.99, HBA 7, HBD 2, PSA 105.82, QED 0.5
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4)ncn3)cccc2s1
InChIKey: KEEDTGPFVPAURN-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 CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.4, ALogP 4.92, HBA 7, HBD 1, PSA 89.89, QED 0.49
Compound (SMILES): O=C(Nc1cc(Br)ccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: KLJBPOPFORASKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 515.39, ALogP 4.15, HBA 4, HBD 2, PSA 103.78, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)O)c1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: VLWDFMZBUNIJCT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 3.69, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIKey: VSJKLRGRUBVDOK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 500.96, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(O)cccc3C2)c1
InChIKey: GEBUDDVQSUDCAD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.93, ALogP 3.74, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): O=C1OC2(CCN(c3nc4cc5c(cc4[nH]3)OCO5)CC2)c2ccccc21
InChIKey: GPZACUUECXJTSU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 363.37, ALogP 2.96, HBA 6, HBD 1, PSA 76.68, QED 0.67
Compound (SMILES): O=C1OC2(CCN(c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)CC2)c2ccccc21
InChIKey: QFSGKVXEAUFSFC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 399.35, ALogP 3.55, HBA 6, HBD 1, PSA 76.68, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c1
InChIKey: GLWIPFBFVQOOGK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 426.47, ALogP 2.4, HBA 7, HBD 0, PSA 88.39, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c1
InChIKey: JDEXXQDVENFKPI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.47, ALogP 2.7, HBA 6, HBD 0, PSA 79.16, QED 0.57
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: LMTIBCIPVVPFGB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.89, ALogP 3.05, HBA 6, HBD 0, PSA 79.16, QED 0.55
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: FNYCDBJNXBYBCH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 464.44, ALogP 3.41, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): OCc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: DTTAJUIKFSBXFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.45, ALogP 4.43, HBA 7, HBD 2, PSA 96.81, QED 0.45
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: NCPSMBVBKJXJPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of MAP3K8 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.45, ALogP 4.03, HBA 7, HBD 2, PSA 119.67, QED 0.45
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: OEQLILQNMUXCHV-XFWGSAIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to mu opioid receptor in guinea pig forebrain
Measurement: Ki = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 343.42, ALogP 1.77, HBA 5, HBD 2, PSA 70, QED 0.86
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: SSOXZAQUVINQSA-BTJKTKAUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 240.35, ALogP 3.17, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2cc(CN3CCOCC3)ccn2)ncn1
InChIKey: KNPRFHFPAKZBIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of TEL fused Lck-mediated proliferation of TEL-Lck transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 527.03, ALogP 5.49, HBA 9, HBD 2, PSA 93.02, QED 0.29
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2ccc(CCN3CCOCC3)cn2)ncn1
InChIKey: QKOSSPWEUIPRQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of TEL fused Lck-mediated proliferation of TEL-Lck transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 541.06, ALogP 5.53, HBA 9, HBD 2, PSA 93.02, QED 0.27
Compound (SMILES): Cc1nc(Nc2cc(-n3c(Nc4c(C)cccc4Cl)nc4ccccc43)ncn2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZFGRQAXIHZXQBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of TEL fused Lck-mediated proliferation of TEL-Lck transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 571.09, ALogP 4.48, HBA 11, HBD 3, PSA 120.15, QED 0.25
Compound (SMILES): Cc1nc(NCCN2CCOCC2)cc(Nc2cc(-n3c(Nc4c(C)cccc4Cl)nc4ccccc43)ncn2)n1
InChIKey: SQUDMCTZEYADTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of TEL fused Lck-mediated proliferation of TEL-Lck transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 571.09, ALogP 5.11, HBA 11, HBD 3, PSA 117.94, QED 0.22
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2ncnc(NCCN3CCOCC3)c2C)ncn1
InChIKey: YBWMFEGKCNSVBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of TEL fused Lck-mediated proliferation of TEL-Lck transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 571.09, ALogP 5.11, HBA 11, HBD 3, PSA 117.94, QED 0.22
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2cc3c(cc21)CCNCC3
InChIKey: FVKXOARNHRLXBY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using N-N,diethyl-formamide as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 326.42, ALogP 2.57, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CNCC[C@H](c1cc(F)cc(F)c1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIKey: IJZRPGINHKPXPE-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 362.39, ALogP 4.08, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CNCC[C@H](c1ccccc1)N1C(=O)C(C)(C)c2ccccc21
InChIKey: SQCPLVXIAQOQFF-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 308.43, ALogP 3.66, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CNCC[C@@H](c1ccccc1)N1C(=O)C(C)(C)c2ccccc21
InChIKey: SQCPLVXIAQOQFF-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 308.43, ALogP 3.66, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CNCC[C@H](c1cccc(F)c1)N1C(=O)C2(CCCCC2)c2ccccc21
InChIKey: DWTJKIXZDHRVPT-HXUWFJFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 366.48, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CNCC[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2ccccc21
InChIKey: ILKQBHSHNTVIIC-HXUWFJFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 348.49, ALogP 4.59, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): COc1ccc2cc(-c3cccc(CI)c3)cc(CCNC(C)=O)c2c1
InChIKey: MWHAUAMXMYZVSK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 459.33, ALogP 5.13, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): COc1ccc2cc(-c3cccc(CN)c3)cc(CCNC(C)=O)c2c1
InChIKey: ZKRGPZYZEPQSIV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 348.45, ALogP 3.65, HBA 3, HBD 2, PSA 64.35, QED 0.71
Compound (SMILES): CNc1cccc(-c2cc(CCNC(C)=O)c3cc(OC)ccc3c2)c1
InChIKey: KJPNZAVCWIDJKT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 348.45, ALogP 4.24, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCC1CCN(C)CC1
InChIKey: CKWQDBSKPNIZBB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.62, ALogP 3.59, HBA 7, HBD 2, PSA 103.17, QED 0.62
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C)CC1
InChIKey: YGPSKVNTXPFUTN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.59, ALogP 3.2, HBA 7, HBD 2, PSA 103.17, QED 0.67
Compound (SMILES): CNC(=O)c1c(NCCC2CCCC2)nc(C#N)nc1OCC1CCN(C)CC1
InChIKey: ZEJPZPGMAWZAJD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.53, ALogP 2.42, HBA 7, HBD 2, PSA 103.17, QED 0.69
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)C)CC1
InChIKey: QAGVIYYHBWIDBH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 468.65, ALogP 3.98, HBA 7, HBD 2, PSA 103.17, QED 0.59
Compound (SMILES): COCCOCCOCCOCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
InChIKey: YFDIVQUPDDCXHL-SVBPBHIXSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of pig kidney m-calpain
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 623.74, ALogP 1.42, HBA 10, HBD 3, PSA 159.75, QED 0.11
Compound (SMILES): COCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
InChIKey: PMEQLUMDXFJNRY-SFTDATJTSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of pig kidney m-calpain
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 491.59, ALogP 1.37, HBA 7, HBD 3, PSA 132.06, QED 0.23
Compound (SMILES): COCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
InChIKey: YMTLBFZBIRMSQH-OALUTQOASA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of pig kidney m-calpain
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.53, ALogP 1.35, HBA 6, HBD 3, PSA 122.83, QED 0.31
Compound (SMILES): COCCOCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
InChIKey: BMGYTRONFSULEL-GOTSBHOMSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of pig kidney m-calpain
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 535.64, ALogP 1.38, HBA 8, HBD 3, PSA 141.29, QED 0.18
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1ccc2cc3c(cc21)CCNCC3
InChIKey: CEVYRUFPINJHBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using N-N,diethyl-formamide as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2cc3c(cc21)CCNCC3
InChIKey: UFAYJVYELGRGFE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using N-N,diethyl-formamide as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): COc1cccc(S(=O)(=O)n2ccc3cc4c(cc32)CCNCC4)c1
InChIKey: XPTXBBCZWWFNRD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using PPR substrate
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 356.45, ALogP 2.58, HBA 5, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccn1)n1ccc2cc3c(cc21)CCNCC3
InChIKey: HQMMZOJQYXBMCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using N-N,diethyl-formamide as substrate
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 327.41, ALogP 1.96, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=S(=O)(c1ccsc1)n1ccc2cc3c(cc21)CCNCC3
InChIKey: CZBRRHLYIHWSOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor expressed in HeLa cells assessed as 5HT-induced cAMP accumulation by chemiluminescence assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 332.45, ALogP 2.63, HBA 5, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): N[C@H](COc1cncc(-c2cc3ccncc3s2)c1)Cc1c[nH]c2ccccc12
InChIKey: GWJHMRBQEUHFOC-SFHVURJKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.51, ALogP 4.79, HBA 5, HBD 2, PSA 76.82, QED 0.43
Compound (SMILES): CNCC[C@@H](c1cccc(F)c1)N1C(=O)C2(CCCCC2)c2ccccc21
InChIKey: DWTJKIXZDHRVPT-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 366.48, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CNCC[C@@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2ccccc21
InChIKey: ILKQBHSHNTVIIC-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 348.49, ALogP 4.59, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): COc1ccc2cc(-c3cccc(N(C)C)c3)cc(CCNC(C)=O)c2c1
InChIKey: YRYMDLWIIIPERP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 362.47, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CCOC(=O)Nc1cccc(-c2cc(CCNC(C)=O)c3cc(OC)ccc3c2)c1
InChIKey: UEKXNAQNOCLRRQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 406.48, ALogP 4.76, HBA 4, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3ccccc3)cc(CCNC(C)=O)c2c1
InChIKey: YJZBNOXVCJWRGJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 319.4, ALogP 4.19, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): COc1ccc2cc(-c3ccccc3CO)cc(CCNC(C)=O)c2c1
InChIKey: WWCRUUZZXIRALU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 349.43, ALogP 3.69, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(CCO)CC1
InChIKey: PUFJEFSFBMWBSG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.62, ALogP 2.56, HBA 8, HBD 3, PSA 123.4, QED 0.5
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCNCC1
InChIKey: JGCPFQZBGQMKLG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG in HEK293 cells
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 426.57, ALogP 2.86, HBA 7, HBD 3, PSA 111.96, QED 0.61
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)NC(C)(C)C1
InChIKey: FDHGENAHJDLTJT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 468.65, ALogP 4.17, HBA 7, HBD 3, PSA 111.96, QED 0.57
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)=O)CC1
InChIKey: PRXXVYZRLGMRLX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.6, ALogP 3.12, HBA 7, HBD 2, PSA 120.24, QED 0.63
Compound (SMILES): COCCOCCOCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
InChIKey: TZHNSLKRJUXNIL-DQEYMECFSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of pig kidney m-calpain
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 579.69, ALogP 1.4, HBA 9, HBD 3, PSA 150.52, QED 0.14
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(Cl)c2cc3c(cc21)CCNCC3
InChIKey: KVICYPUXGNRQCI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using N-N,diethyl-formamide as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1cc(Cl)c2cc3c(cc21)CCNCC3
InChIKey: PMMKHGYQMNVMIC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using N-N,diethyl-formamide as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 395.31, ALogP 3.87, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): CN1CCc2cc3ccn(S(=O)(=O)c4cccc(Cl)c4)c3cc2CC1
InChIKey: AKBRLFXEFQHICT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using N-N,diethyl-formamide as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 374.89, ALogP 3.56, HBA 4, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): Cn1cc(S(=O)(=O)c2ccccc2)c2cc3c(cc21)CCNCC3
InChIKey: VQWUSTLVSKKFKL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using N-N,diethyl-formamide as substrate
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 340.45, ALogP 2.7, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CC2COc3ccccc3O2)CC1
InChIKey: IQDINXFLUAYBCC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human recombinant adrenergic alpha2B receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 340.42, ALogP 2.66, HBA 5, HBD 0, PSA 34.17, QED 0.85
Compound (SMILES): O=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
InChIKey: RNPCOHCWKNMBRI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human recombinant adrenergic alpha2B receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 488.59, ALogP 3.45, HBA 7, HBD 1, PSA 76.16, QED 0.52
Compound (SMILES): O=C(NCCN1CCN(CC2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
InChIKey: SJTUPIJPFNBFHK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human recombinant adrenergic alpha2B receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.56, ALogP 3.06, HBA 7, HBD 1, PSA 76.16, QED 0.54
Compound (SMILES): N#Cc1cccc(Oc2ncccc2C(=O)NCCN2CCCN(CC3COc4ccccc4O3)CC2)c1
InChIKey: YGAFMXXNJBOVBA-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human recombinant adrenergic alpha2B receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 513.6, ALogP 3.32, HBA 8, HBD 1, PSA 99.95, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1ccncc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: BRQGGNFXDOXIBW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 transfected in Flp-inTM-CHO
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.85, ALogP 3.37, HBA 3, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccsc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: OYAZNQWKGGEAGZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 transfected in Flp-inTM-CHO
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.89, ALogP 4.04, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): O=C(CNC(=O)C1CCCC1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZQSUXBCZQKUSDE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.88, ALogP 3.85, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CC(=O)NCC(=O)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: QIIVIPMIUSRDGT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.79, ALogP 2.68, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1
InChIKey: ABQNMOMAPSGPLD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 transfected in Flp-inTM-CHO
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 362.4, ALogP 3.46, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccccc3)CC2)cc1)C(=O)O
InChIKey: GMYIUNLDXMEBGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 395.5, ALogP 3.89, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIKey: SBLZEXLDNURADT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 429.94, ALogP 4.54, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIKey: SBLZEXLDNURADT-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 429.94, ALogP 4.54, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3cccc(Cl)c3)CC2)cc1)C(=O)O
InChIKey: IAJDNXGICCSUAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 429.94, ALogP 4.54, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): COc1ccc2cc(-c3cccc(CO)c3)cc(CCNC(C)=O)c2c1
InChIKey: BHDVJMSEODZSTD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 349.43, ALogP 3.69, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): COc1ccc2cc(-c3ccc(CO)cc3)cc(CCNC(C)=O)c2c1
InChIKey: ZFPVPOGVAGJIQY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 349.43, ALogP 3.69, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): CCC(=O)NCCc1cc(-c2cccc(CO)c2)cc2ccc(OC)cc12
InChIKey: XUNUQRPRCURIQA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 363.46, ALogP 4.08, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): CCCC(=O)NCCc1cc(-c2cccc(CO)c2)cc2ccc(OC)cc12
InChIKey: ABRICCKMWDDVJT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 377.48, ALogP 4.47, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): COc1ccc2cc(-c3cccc(CO)c3)cc(CCNC(=O)C3CCC3)c2c1
InChIKey: CIIZALZCWRDKFN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 389.5, ALogP 4.47, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCO
InChIKey: YQABUUDNACVDEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 1.85, HBA 7, HBD 3, PSA 120.16, QED 0.67
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CC2)CC3)nc(C#N)nc1OCCC1CCN(C)CC1
InChIKey: PFNHYFHJCWNICY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.59, ALogP 3.2, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCCC(C)C4)ncnc32)c(C)c1
InChIKey: CLQVVBPDAXJGBV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.43, ALogP 3.67, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): CC(C)(C)Nc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
InChIKey: IPSCUIDJZTXJJO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human recombinant adrenergic alpha2B receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.61, ALogP 2.87, HBA 7, HBD 2, PSA 78.96, QED 0.65
Compound (SMILES): CCCCOc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
InChIKey: OYOGQACTFBHTOD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human recombinant adrenergic alpha2B receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 468.6, ALogP 2.84, HBA 7, HBD 1, PSA 76.16, QED 0.54
Compound (SMILES): CCCCOc1cccc(C(=O)NCCN2CCCN(CC3COc4ccccc4O3)CC2)n1
InChIKey: RVIXAJHMKWFIKC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human recombinant adrenergic alpha2B receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.6, ALogP 2.84, HBA 7, HBD 1, PSA 76.16, QED 0.54
Compound (SMILES): O=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1
InChIKey: POCXNIFHHUXWMU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human recombinant adrenergic alpha2B receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 396.49, ALogP 1.66, HBA 6, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): Cc1ccccc1C(NC(=O)CNC(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: PFYPNHSILULSMN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 transfected in Flp-inTM-CHO
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.43, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Cc1cccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2)c1
InChIKey: KHTDXOMKTZIILK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 transfected in Flp-inTM-CHO
Measurement: EC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 376.43, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Cc1ccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: ARHIKEBQUQQYQG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.43, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1cccc(Cl)c1
InChIKey: GDLSKBDRIIJEHF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 transfected in Flp-inTM-CHO
Measurement: EC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 396.85, ALogP 4.11, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1nccs1
InChIKey: SYBPXZBWAAAJAX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.42, ALogP 2.92, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NCC1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: QLHPJXQAKQNIOE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.93, ALogP 4.62, HBA 3, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NCC1c2ccccc2CCc2ccccc21
InChIKey: WDADGFYGRSIPGG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.47, ALogP 3.6, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NCC1c2ccccc2COc2ccc(F)cc21
InChIKey: CRKSLOZUCXTFQG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.43, ALogP 3.54, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): NC(=O)c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-]
InChIKey: FHFLXKUKCSDMLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.21, ALogP 1.56, HBA 5, HBD 1, PSA 113.17, QED 0.39
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccccc3Cl)CC2)cc1)C(=O)O
InChIKey: VXPOGOZJNPRXID-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 429.94, ALogP 4.54, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)O
InChIKey: DORWILXWIYVQKT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 463.5, ALogP 4.91, HBA 4, HBD 1, PSA 59, QED 0.54
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1)C(=O)O
InChIKey: OKFKMKHSDAABJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 463.5, ALogP 4.91, HBA 4, HBD 1, PSA 59, QED 0.54
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccccc3C(F)(F)F)CC2)cc1)C(=O)O
InChIKey: WSRNUWPUHUILDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 463.5, ALogP 4.91, HBA 4, HBD 1, PSA 59, QED 0.54
Compound (SMILES): COCc1cccc(-c2cc(CCNC(C)=O)c3cc(OC)ccc3c2)c1
InChIKey: GRZRYDAHZHCAFE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 363.46, ALogP 4.34, HBA 3, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): COc1ccc2cc(-c3cccc(C=O)c3)cc(CCNC(C)=O)c2c1
InChIKey: UPVFDHUOFQXFQX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 347.41, ALogP 4.01, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): COC(=O)c1cccc(-c2cc(CCNC(C)=O)c3cc(OC)ccc3c2)c1
InChIKey: VADTZBHHWHUOCA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 377.44, ALogP 3.98, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): COc1ccc2cc(-c3cccc(C(=O)O)c3)cc(CCNC(C)=O)c2c1
InChIKey: FEMYGWCVZJKDNV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 363.41, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): COc1ccc2cc(-c3cccc(CBr)c3)cc(CCNC(C)=O)c2c1
InChIKey: RAMUUOBCITZZIE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 412.33, ALogP 5.09, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CCOC(=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C
InChIKey: DSAAXKNXXOMQNQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.35, ALogP 2.37, HBA 6, HBD 1, PSA 81.7, QED 0.84
Compound (SMILES): Cc1cccc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)c1
InChIKey: RMKFZACOOVWLAE-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human Plk2
Measurement: IC50 = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 329.4, ALogP 5.37, HBA 4, HBD 1, PSA 50.95, QED 0.55
Compound (SMILES): O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2ccccc2c1
InChIKey: FANYWVRVEKFHBJ-OWVAZHOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 333.34, ALogP -0.63, HBA 6, HBD 5, PSA 119.25, QED 0.51
Compound (SMILES): c1ccc(Oc2ncccc2COCCN2CCCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: AFRRMVBYOMNLHN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human recombinant adrenergic alpha2B receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.59, ALogP 4.24, HBA 7, HBD 0, PSA 56.29, QED 0.43
Compound (SMILES): c1ccc(Oc2ncccc2-c2noc(CN3CCCN(CC4COc5ccccc5O4)CC3)n2)cc1
InChIKey: YWALOGYVALOLTL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human recombinant adrenergic alpha2B receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.57, ALogP 4.27, HBA 9, HBD 0, PSA 85.98, QED 0.37
Compound (SMILES): CN1C(=O)c2ccccc2C(CNC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc21
InChIKey: HKIDSMNVQATMCD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.47, ALogP 3.09, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): N#Cc1cc([N+](=O)[O-])c2sc(C(N)=O)[n+]([O-])c2c1
InChIKey: FKRBAXZAJBBIAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant polo-like kinase 1 activity by SDS-PAGE
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.22, ALogP 0.41, HBA 6, HBD 1, PSA 136.96, QED 0.36
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccc(F)cc3)CC2)cc1)C(=O)O
InChIKey: KFVSCFDCFVZILC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 413.49, ALogP 4.03, HBA 4, HBD 1, PSA 59, QED 0.64
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccc(OC)cc3)CC2)cc1)C(=O)O
InChIKey: ZEQYJIZWUVJHMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.53, ALogP 3.9, HBA 5, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3cccc(OC)c3)CC2)cc1)C(=O)O
InChIKey: JRLWFORAFTYECE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 425.53, ALogP 3.9, HBA 5, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccccc3OC)CC2)cc1)C(=O)O
InChIKey: TUWOUVIQRZQVNZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 425.53, ALogP 3.9, HBA 5, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3cccc(N)c3)cc(CCNC(C)=O)c2c1
InChIKey: RUYDBTKHRKQOLY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 334.42, ALogP 3.78, HBA 3, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): COc1ccc2cc(-c3cccc(NC(C)=O)c3)cc(CCNC(C)=O)c2c1
InChIKey: PPJMVPWWJVCZKD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 7.54 nM (pChEMBL 8.119999885559082)
Descriptors: MW 376.46, ALogP 4.15, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): C[C@H](Nc1cc2c(-c3ccc4c(c3)OCO4)noc2cn1)c1ccccc1
InChIKey: DAAGOCSHXCDWDY-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human Plk2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 359.39, ALogP 4.79, HBA 6, HBD 1, PSA 69.41, QED 0.56
Compound (SMILES): C[C@H](Nc1cc2c(-c3cc(Cl)cc(CCC(N)=O)c3)noc2cn1)c1ccccc1
InChIKey: KVJXBCZPOFTDAU-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human Plk2
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 420.9, ALogP 5.13, HBA 5, HBD 2, PSA 94.04, QED 0.43