lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: NSHSCDMDDQNBOD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 367.92, ALogP 4.05, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCCC2
InChIKey: WNWQLKAZJLNDJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.57, ALogP 5.7, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1cc(Cl)c(Cl)cc1-2
InChIKey: ZYRMHZFAQSGJFM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 282.13, ALogP 2.84, HBA 4, HBD 2, PSA 72.03, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: NFQSGQYZCZHRHW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Tested for inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 241.29, ALogP 2.15, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): Oc1nc(NCc2ccccc2)nc2ccc3c(Br)cccc3c12
InChIKey: JFDKEPQCKTUVRK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.25, ALogP 4.86, HBA 4, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): Cc1nc(O)c2c(ccc3ccc(Br)cc32)n1
InChIKey: WCQXCXDTQWDBHZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 289.13, ALogP 3.56, HBA 3, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: STQWWORVIGBLOE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-2-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 308.34, ALogP 2.68, HBA 3, HBD 2, PSA 71.19, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: HWOWPGLTTSFLOQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 2.67, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): CC1Cc2nc(N)nc(O)c2-c2cc(Cl)ccc21
InChIKey: YPAWQKKOSJEAHA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 261.71, ALogP 2.74, HBA 4, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): Brc1c(Nc2ncc[nH]2)ccc2nccnc12
InChIKey: FJXZFBTUCZEINA-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.12, ALogP 2.86, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): O=C(CCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccc2c(c1)NCCCC2
InChIKey: CVBWSHNUOYZVMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 421.54, ALogP 5.22, HBA 5, HBD 1, PSA 75.48, QED 0.38
Compound (SMILES): Cc1cccc(CN2CCC(CCC(=O)c3ccc4c(c3)NCCCC4)CC2)c1
InChIKey: AIMKJRZZZYKDOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 390.57, ALogP 5.62, HBA 3, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CGLZSUIRHPCPLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.91, ALogP 3.64, HBA 5, HBD 0, PSA 51.54, QED 0.64
Compound (SMILES): CCN1C(=O)C2(CCN(C)CC2)OC1=S
InChIKey: FGMFPQUYYBEYEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound tested in vitro for displacement of [3H]quinuclidinyl benzilate from rat cerebellum membrane expressing muscarinic M2 receptor
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 228.32, ALogP 0.61, HBA 4, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CN1Cc2cc(C(=O)Nc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIKey: OPUQBUMGBDMYAS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.4, ALogP 2.04, HBA 5, HBD 4, PSA 127.42, QED 0.54
Compound (SMILES): N=C(N)c1cccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)c1
InChIKey: ACRAUDAJHFBUBH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): CC1(C)Cc2nc(N)nc(O)c2-c2ccccc21
InChIKey: XGYYLFXUQJGOAU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.29, ALogP 2.27, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): O=C(CCC1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)NCCCC2
InChIKey: MXJGEZDRKZVRGW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 410.99, ALogP 5.96, HBA 3, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): O=C(CCC1CCN(Cc2ccc(F)cc2)CC1)c1ccc2c(c1)NCCCC2
InChIKey: QFWCNFLCMOTBIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 394.53, ALogP 5.45, HBA 3, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CCOc1ccc(-c2oc3cc(OCC)cc(OCC)c3c(=O)c2OCC)c(OCC)c1
InChIKey: JVGSHXMDRPGOQM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 442.51, ALogP 5.45, HBA 7, HBD 0, PSA 76.36, QED 0.39
Compound (SMILES): CCOC(=O)C(C)(C)c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: NQTRMKQQZOHULE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 391.47, ALogP 4.46, HBA 5, HBD 2, PSA 98.29, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)OCC(Cc1ccc(C(C)(C)C)cc1)CN(O)/C(S)=N/Cc1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YBPJABXYZLIILW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 581.78, ALogP 5.42, HBA 6, HBD 3, PSA 108.3, QED 0.11
Compound (SMILES): C#Cc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: MSPDOIDTGBVYAT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.25, ALogP 2.05, HBA 4, HBD 2, PSA 72.03, QED 0.46
Compound (SMILES): O=C(CCC1CCN(Cc2cccc(F)c2)CC1)c1ccc2c(c1)NCCCC2
InChIKey: DPOHSBUWIGXUGW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 394.53, ALogP 5.45, HBA 3, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(N)nc21
InChIKey: KHPCBZYTDJCPHW-GITKWUPZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 296.29, ALogP -2.01, HBA 10, HBD 5, PSA 165.56, QED 0.42
Compound (SMILES): CCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: RQRWFALEMPRRCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.54, ALogP 4.94, HBA 3, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3=Cc4ccc(C(=O)O)cc4OC3)ccc21
InChIKey: NOHAYALABUMJRK-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards Retinoic acid receptor beta
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 362.47, ALogP 5.67, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(O)cc32)n1
InChIKey: WPKWPICWYRCHKM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 227.22, ALogP 1.78, HBA 5, HBD 3, PSA 92.26, QED 0.51
Compound (SMILES): Cc1cccc2c1ccc1nc(N)nc(O)c12
InChIKey: DEMHXDKQZQKYCS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 225.25, ALogP 2.38, HBA 4, HBD 2, PSA 72.03, QED 0.58
Compound (SMILES): Cc1cc2nc(N)nc(O)c2c2ccccc12
InChIKey: WBCBIFZAKMWASR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 225.25, ALogP 2.38, HBA 4, HBD 2, PSA 72.03, QED 0.58
Compound (SMILES): CN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: WYYLCRHWQCODSD-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 407.43, ALogP 1.72, HBA 5, HBD 4, PSA 127.42, QED 0.51
Compound (SMILES): CN1Cc2cc(C(=O)NCCc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIKey: GIAPXKSBPIKYHI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.46, ALogP 1.76, HBA 5, HBD 4, PSA 127.42, QED 0.48
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCCCN2
InChIKey: RFJFEUOWKIHAMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 376.54, ALogP 5.31, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: PASOFFRBGIVJET-OFBQIVOGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2cnc(N)nc21
InChIKey: VULPIDXRASQDGN-LUQPRHOASA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): C#Cc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: KDMWCHIEXCZAPJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 237.26, ALogP 1.51, HBA 4, HBD 2, PSA 72.03, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: RQXPDMRHSBINFY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 227.27, ALogP 1.84, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): CNc1nc(O)c2c(n1)CCc1ccccc1-2
InChIKey: QMJPVUCPZIBSGS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Tested against thymidylate synthase (TS) in E. coli at 64.8 uM
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.27, ALogP 1.99, HBA 4, HBD 2, PSA 58.04, QED 0.78
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3COc4cc(C(=O)O)ccc4C3)ccc21
InChIKey: IHDJKLZRJCYNNI-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards Retinoic acid receptor beta
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.49, ALogP 5.45, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): Cc1cc(C)c2ccc3nc(N)nc(O)c3c2c1
InChIKey: VLRQZZCQFUBRDA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.28, ALogP 2.69, HBA 4, HBD 2, PSA 72.03, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2/C=C1/CC1CO
InChIKey: BOCARSGZHMZWCE-KXFIGUGUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by triplicate assay at high (~1 pfu/cell) multiplicity of injection (moi)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.23, ALogP 0.26, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): CN1Cc2cc(C(=O)N3CCN(c4ccncc4)CC3)ccc2NC(CC(=O)O)C1=O
InChIKey: XBGMACJUNQNMBD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.47, ALogP 1.27, HBA 6, HBD 2, PSA 106.08, QED 0.76
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(C)cc1)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: KNCYWVRUUBOHGE-RRFJBIMHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibitory activity against tumor necrosis factor alpha (TNF-alpha) production in LPS-stimulated human PBMCs
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 379.46, ALogP 0.47, HBA 5, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): Nc1nc(O)c2ncn(/C=C3/CC3CO)c2n1
InChIKey: BGLCIGGDZYNYIQ-DJWKRKHSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by triplicate assay at high (~1 pfu/cell) multiplicity of injection (moi)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.23, ALogP -0.03, HBA 7, HBD 3, PSA 110.08, QED 0.67
Compound (SMILES): CCN(CC)CCOCCNC(=O)C1(c2ccccc2)CCCC1
InChIKey: ODTXZWOEYDRFEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.49, ALogP 2.97, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Clc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIKey: SVXFOLMQBCUDSL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase c-Src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.78, ALogP 4.23, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIKey: CEYLERMRBKSAND-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase c-Src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.89, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): Clc1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1
InChIKey: XOWGESNQLHDSON-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase c-Src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.75, ALogP 4.51, HBA 3, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: WCYJVRQPVHPWLQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 312.76, ALogP 3.32, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): COc1ccc(C2=Cc3ccc(C(=O)O)cc3OC2)cc1C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: HCERSGNVDIKWSP-PSAKPEQJSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards Retinoic acid receptor beta
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 416.52, ALogP 5.79, HBA 3, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CCN(CC)CCOCNC(=O)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: WEHSOOUZRJEYJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.38, ALogP 4.63, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCN(CC)CCOCCNCC1(c2ccccc2)CCCC1
InChIKey: PESNTRMDYRWEBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki = 1697 nM (pChEMBL 5.769999980926514)
Descriptors: MW 318.5, ALogP 3.45, HBA 3, HBD 1, PSA 24.5, QED 0.63
Compound (SMILES): Cc1c(-c2ccccc2)[nH]c2ncnc(Nc3cccc(Cl)c3)c12
InChIKey: SUHVLNRNLVTOCF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase c-Src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.81, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIKey: IVQMCCDVGIYFDZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase c-Src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.23, ALogP 4.34, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(Cl)c3)c2c1C
InChIKey: WXJDWBDGDSXEFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 272.74, ALogP 3.97, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(F)c3)c2c1C
InChIKey: QQBKALJLRAEGBT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase c-Src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.28, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
InChIKey: UPSPUYADGBWSHF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 257.29, ALogP 2.19, HBA 3, HBD 1, PSA 59.3, QED 0.85
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: MOODLLAARDEUNJ-GRYCIOLGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibitory activity against tumor necrosis factor alpha (TNF-alpha) production in LPS-stimulated human PBMCs
Measurement: IC50 = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 345.44, ALogP 0.04, HBA 5, HBD 5, PSA 127.76, QED 0.31
Compound (SMILES): O=C(O)c1ccc2c(c1)OCC(c1ccc(O)c(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c1)=C2
InChIKey: HOSPAGARPOGDKT-RWGYUTSKSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards Retinoic acid receptor beta
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 402.49, ALogP 5.49, HBA 3, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc3c(C)cc(Oc4ccc(C(=N)N)cc4)nc3c2)cc1
InChIKey: DMBWVWSYVUFQKW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 367.45, ALogP 5.6, HBA 3, HBD 2, PSA 71.99, QED 0.36
Compound (SMILES): CCOC(=O)/C=C(\C)c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: KNKTVUFYEBQQAX-WYMLVPIESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 389.46, ALogP 4.59, HBA 5, HBD 2, PSA 98.29, QED 0.28
Compound (SMILES): C/C(=C\C(=O)O)c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: TWRHMDJPLBCLMU-ZRDIBKRKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 361.4, ALogP 4.11, HBA 4, HBD 3, PSA 109.29, QED 0.36
Compound (SMILES): CCOC(=O)C1(c2ccc3c(C)cc(Oc4ccc(C(=N)N)cc4)nc3c2)CCCC1
InChIKey: XCVKPLFBAXRCKB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin in human plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.51, ALogP 4.99, HBA 5, HBD 2, PSA 98.29, QED 0.33
Compound (SMILES): CCCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: VCGNGVUFQSTPML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 390.57, ALogP 5.33, HBA 3, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CCCCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: OXEYNPROGKVXDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 404.6, ALogP 5.72, HBA 3, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): Cc1cccc(Nc2ncnc3[nH]c(C)c(C)c23)c1
InChIKey: AHLNGYPZYMUEFB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase c-Src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.63, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): CC1=CC(N)=NCC1C
InChIKey: XSBPJMLMXBSYJN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase expressed in Sf-21 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 124.19, ALogP 0.94, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(C2=Cc3ccc(C(=O)O)cc3OC2)ccc1O
InChIKey: UQCXBXLOSYAUCJ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards Retinoic acid receptor beta
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 324.38, ALogP 4.32, HBA 3, HBD 2, PSA 66.76, QED 0.86
Compound (SMILES): Nc1nc(O)c2c(ccc3ccccc32)n1
InChIKey: ZMIUJNZPUYHCIH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 211.22, ALogP 2.07, HBA 4, HBD 2, PSA 72.03, QED 0.56
Compound (SMILES): Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1
InChIKey: JCYZMTMYPZHVBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.35
Compound (SMILES): Nc1nc(O)c2c(ccc3c(I)cccc32)n1
InChIKey: SILDNISDKNZJHT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.12, ALogP 2.68, HBA 4, HBD 2, PSA 72.03, QED 0.49
Compound (SMILES): CCOc1cc(OCC)c2c(=O)c(OCC)c(-c3ccccc3)oc2c1
InChIKey: YMQQPRDUZIXHBJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 354.4, ALogP 4.66, HBA 5, HBD 0, PSA 57.9, QED 0.62
Compound (SMILES): O=P(O)(O)OC1COC(O)C(O)C1O
InChIKey: MVBSAFHMRREWNO-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Compound was tested for inhibition of human phosphomannose isomerase (PMI)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 230.11, ALogP -2.47, HBA 6, HBD 5, PSA 136.68, QED 0.33
Compound (SMILES): COc1cccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN4)CC2)c1
InChIKey: OQUGQBUZOCXPCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 378.52, ALogP 4.54, HBA 4, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Cc1[nH]c2ncnc(Nc3ccccc3)c2c1C
InChIKey: CGSZHEPJBCJZLG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase c-Src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.32, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): Cc1c(CCN2CCOCC2)c2ccccc2n1C(=O)c1cccc2ccccc12
InChIKey: FKFDKPAJXHDYTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at CB2 receptor
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 398.51, ALogP 4.67, HBA 4, HBD 0, PSA 34.47, QED 0.5
Compound (SMILES): CCCN1CCCC(c2ccc(C)c(C)c2)C1
InChIKey: WKCUEEXFTZSNLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, low affinity site
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-KMKOMSMNSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): COc1ccc(C)cc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: RAWLZBUZFGOUJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat hypocampus membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BJSDNVVWJYDOLK-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 426.9, ALogP 3.7, HBA 5, HBD 0, PSA 60.77, QED 0.64
Compound (SMILES): C=C1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: YVKWMORDCBVMMB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 using [3H]-SCN 23390 in rat brain
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.87, ALogP 4.46, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-n3cnc(Cl)c3Cl)cc2)c2ccccc2)c1
InChIKey: BKUDGMPUAUOPSY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 480.36, ALogP 5.22, HBA 5, HBD 3, PSA 106.02, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl
InChIKey: FSFZRNZSZYDVLI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.36, ALogP 4.83, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2cc(Cl)c(-n3cccc3)cc2Cl)c2ccccc2)c1
InChIKey: HVUHZPALQDNSEC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 479.37, ALogP 5.83, HBA 4, HBD 3, PSA 93.13, QED 0.23
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(N)=O
InChIKey: CAJHISVZIBKHHS-NGTAMTFRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Concentration producing half-maximal inhibition of specific binding of [3H]senktide to Tachykinin receptor 3 in the guinea pig cerebral cortex
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 907.08, ALogP -0.84, HBA 10, HBD 10, PSA 332.97, QED 0.04
Compound (SMILES): C/C=C/CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(N)=O
InChIKey: BDESPKAEHLWLOL-UVFDDTEOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Concentration producing half-maximal inhibition of specific binding of [3H]senktide to Tachykinin receptor 3 in the guinea pig cerebral cortex
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 905.07, ALogP -1.06, HBA 10, HBD 10, PSA 332.97, QED 0.04
Compound (SMILES): CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIKey: SBJLJOFPWOYATP-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Sus scrofa
UniProt: Q95254
Assay: Inhibition against pig growth hormone secretagogue (GHS) receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 509.61, ALogP 3.63, HBA 6, HBD 3, PSA 129.89, QED 0.35
Compound (SMILES): COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIKey: OHMJKMNGYYWCHB-HVMBLDELSA-N
Target: Vesicular glutamate transporter 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TSF2
Assay: Evaluated for competitive inhibition against Vesicular glutamate transporter (VGLUT), and Ki value was reported.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 904.89, ALogP 6.07, HBA 18, HBD 8, PSA 377.88, QED 0.04
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12
InChIKey: HKGWQUVGHPDEBZ-OLZOCXBDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.3, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1
InChIKey: GLXQEUGDWMYWCC-AREMUKBSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in an RBL-2H3 cell lysate
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 493.01, ALogP 4.35, HBA 5, HBD 2, PSA 86.18, QED 0.29
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c2ccccc2)c1
InChIKey: ASNZDVQVMZCLKA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 442.52, ALogP 3.97, HBA 4, HBD 3, PSA 108.51, QED 0.38
Compound (SMILES): O=C1CCCC(OC(=O)C2CC2)=C1Cl
InChIKey: TVSQPGAHTWMEFK-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of pig liver HPPD using 4-hydroxyphenylpyruvic acid as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 214.65, ALogP 2.14, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: YABWOCJHKKFQIN-PQFXGCPVSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound was evaluated for its inhibitory activity against Leucyl-tRNA synthetase from staphylococcus aureus WCUH29
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.55, ALogP -2.94, HBA 9, HBD 6, PSA 222.22, QED 0.19
Compound (SMILES): O=C(OCc1ccccc1)C1=C(c2ccccc2)S[C@@H]2CC(=O)N12
InChIKey: OWVAIAZQGXAHIO-MRXNPFEDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human leukocyte elastase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.4, ALogP 3.4, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CC=CC3)cc2)c1
InChIKey: AQHKNARBXVSNNB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 364.41, ALogP 2, HBA 4, HBD 3, PSA 108.51, QED 0.41
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1
InChIKey: SNRIVEIAFDKVBJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 2.61, HBA 4, HBD 3, PSA 108.51, QED 0.53
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIKey: NLOCDDJRDVHJMJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 366.42, ALogP 2.22, HBA 4, HBD 3, PSA 108.51, QED 0.54
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: IC50 = 1219.9 nM (pChEMBL 5.909999847412109)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FQZSMTSTFMNWQF-UHFFFAOYSA-N
Target: Platelet glycoprotein VI (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCN6
Assay: Antagonist activity at GP6 receptor in human platelet rich plasma assessed as inhibition of collagen-induced platelet aggregation preincubated for 5 mins followed by collagen addition measured after 5 mins by turbidimetric method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 420.9, ALogP 4.59, HBA 6, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: ZLZAQRXUIHKUAH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 534.59, ALogP 3.11, HBA 8, HBD 3, PSA 161, QED 0.23
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Br)c2ccccc2)c1
InChIKey: JQEDQFVSJTUJPM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 579.48, ALogP 4.81, HBA 5, HBD 4, PSA 148.36, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: HDXFGBFIEQUETL-IVWWPFAYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound was evaluated for its inhibitory activity against Leucyl-tRNA synthetase from staphylococcus aureus WCUH29
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 489.55, ALogP -2.94, HBA 9, HBD 6, PSA 222.22, QED 0.19
Compound (SMILES): CC(C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: XQLMQZYDYIYOIJ-JTWKAETMSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound was evaluated for its inhibitory activity against Leucyl-tRNA synthetase from staphylococcus aureus WCUH29
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 475.52, ALogP -3.33, HBA 9, HBD 6, PSA 222.22, QED 0.2
Compound (SMILES): Oc1ccc(-c2ccccc2)cc1
InChIKey: YXVFYQXJAXKLAK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Dissociation constant for Matrix Metalloprotease-3 (MMP-3)
Measurement: Kd = 280000 nM (pChEMBL 3.549999952316284)
Descriptors: MW 170.21, ALogP 3.06, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): O=C1CCCC(OC(=O)C2CC2)=C1Br
InChIKey: MVAYTKSMICMNOT-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of pig liver HPPD using 4-hydroxyphenylpyruvic acid as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 259.1, ALogP 2.3, HBA 3, HBD 0, PSA 43.37, QED 0.71
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c2ccccc2)c1
InChIKey: DMOGGQFWJPSOIQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 518.57, ALogP 4.18, HBA 5, HBD 4, PSA 148.36, QED 0.2
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1
InChIKey: IXBONMLTFOLTCS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 500.58, ALogP 4.04, HBA 5, HBD 4, PSA 148.36, QED 0.21
Compound (SMILES): N=C(N)c1cccc(OCCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: XENSYFUMBBUYNK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 438.51, ALogP 2.69, HBA 5, HBD 4, PSA 148.36, QED 0.32
Compound (SMILES): N=C(N)c1ccc(O)c(OCC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIKey: JUEBXTMZTWBXDU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 382.42, ALogP 1.93, HBA 5, HBD 4, PSA 128.74, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(N)=O
InChIKey: FHHJIELOJQJHCG-JNRWAQIZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Concentration producing half-maximal inhibition of specific binding of [3H]senktide to Tachykinin receptor 3 in the guinea pig cerebral cortex
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 869.06, ALogP -1.85, HBA 11, HBD 10, PSA 329.89, QED 0.05
Compound (SMILES): CCCNC1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against dopamine receptor D2 in calf corpus striatum using [3H]spiperone as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: YOMSYVFQYBPECD-TYTHOBKFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity measured in CHO cells stably transfected with the human endothelin B receptor
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 967.14, ALogP 2.39, HBA 9, HBD 12, PSA 326.89, QED 0.02
Compound (SMILES): CC(C)=C1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: HYAGQWNRZOZWBC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding activity against Dopamine receptor D1 in rat brain, using [3H]SCH-23390 as the radioligand
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 364.92, ALogP 5.24, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): O=C(O)c1cc(O)c2cccc(O)c2n1
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 205.17, ALogP 1.34, HBA 4, HBD 3, PSA 90.65, QED 0.65
Compound (SMILES): Cn1ccc2ccc3c4[nH]c5c(CCCN[C@H]6CC[C@H](O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIKey: SDUWPCYMTHMQAZ-WGSAOQKQSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGF-beta type II receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 494.6, ALogP 4.68, HBA 5, HBD 4, PSA 99.15, QED 0.21
Compound (SMILES): C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1
InChIKey: NFDFQCUYFHCNBW-SCGPFSFSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.34, ALogP 4.6, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): CC1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-PSWPWZSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for its antagonist activity against mu receptor using DAMGO as radioligand in isolated guinea pig ileum
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1
InChIKey: VQHITFFJBFOMBG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated as inhibition constant for dopamine D-4 receptor
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 292.39, ALogP 3.07, HBA 4, HBD 1, PSA 30.87, QED 0.81
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIKey: IVIQHHCTWSXXCT-WENCNXQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of specific binding at tachykinin receptor 1
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 495.58, ALogP 6.02, HBA 4, HBD 3, PSA 96.36, QED 0.25
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIKey: BNQHZDZAQDLXCJ-PSXMRANNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of Opioid receptor kappa1 binding to guinea pig brain membranes, using 1 nM [3H]- U69,593 as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 795.75, ALogP 9.14, HBA 7, HBD 4, PSA 135.68, QED 0.05