lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1
InChIKey: KTKGBEYRKDMODK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 616.64, ALogP -3.97, HBA 16, HBD 6, PSA 311.16, QED 0.1
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O
InChIKey: ODWSOTDOGQCHBR-IWGRKNQJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 644.7, ALogP -5.1, HBA 16, HBD 4, PSA 295.9, QED 0.16
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)O
InChIKey: UFLPIELGAQYNCT-DSITVLBTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 516.58, ALogP 4.18, HBA 5, HBD 3, PSA 130.16, QED 0.25
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O
InChIKey: FKYBDZSZSPXNKE-DSITVLBTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 522.62, ALogP 4.59, HBA 5, HBD 3, PSA 130.16, QED 0.24
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CNCC(=O)O)s1
InChIKey: DCIBBANBLKPKCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 366.38, ALogP -2.7, HBA 9, HBD 5, PSA 193.47, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: PPNPESCNXDPNPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 460.47, ALogP -2.19, HBA 8, HBD 5, PSA 207.64, QED 0.2
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)C1CCCCC1
InChIKey: NPCGZZIMQIFYNV-QFIPXVFZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.56, ALogP 3.95, HBA 5, HBD 3, PSA 130.16, QED 0.25
Compound (SMILES): N=C(N)c1ccc(NC(=O)NCC(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: GJJHHZZKVHQJHG-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 394.26, ALogP 2.72, HBA 3, HBD 5, PSA 120.1, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)CC(=O)O)c(Cl)c1Cl
InChIKey: MMKTUYALZCOBOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 984.68, ALogP -1.73, HBA 16, HBD 8, PSA 398.38, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2I)CC(=O)O)c(I)c1
InChIKey: LWTMFXMKOYGYAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 940.53, ALogP -0.43, HBA 12, HBD 6, PSA 278.06, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CNCC(=O)O)cc1
InChIKey: ZZGURGCFULMDNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 302.31, ALogP -0.95, HBA 6, HBD 3, PSA 135.79, QED 0.55
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CNCC(=O)O)cc2s1
InChIKey: HZYKIFUDWNXIGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.41, ALogP -0.46, HBA 9, HBD 3, PSA 157.91, QED 0.38
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CNCC(=O)O)cc2s1
InChIKey: URXCUZTXDKQVAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 344.37, ALogP -0.44, HBA 7, HBD 4, PSA 151.48, QED 0.55
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CC(=O)O)CC(=O)O
InChIKey: GOSAROOEMCXWBH-DHZHZOJOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 367.37, ALogP -2.97, HBA 9, HBD 3, PSA 185.25, QED 0.45
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CC(=O)O)CC(=O)O)s1
InChIKey: VYUSAGICSUDJAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 353.34, ALogP -2.4, HBA 9, HBD 4, PSA 192.88, QED 0.37
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CNCC(=O)O
InChIKey: MJNZXMLMXUTNDN-UXBLZVDNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 309.33, ALogP -2.77, HBA 8, HBD 3, PSA 156.74, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CC(=O)O)CC(=O)O)cc1Cl
InChIKey: CKKAEFNWXDGIJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 458.86, ALogP -1.96, HBA 8, HBD 5, PSA 227.26, QED 0.27
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CNCC(=O)O)s1
InChIKey: JPYHLGBJUXOXOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 295.3, ALogP -2.2, HBA 8, HBD 4, PSA 164.37, QED 0.43
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)c1ccccc1
InChIKey: QCULNIJPRYWHAE-QFIPXVFZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 476.51, ALogP 3.83, HBA 5, HBD 3, PSA 130.16, QED 0.26
Compound (SMILES): Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21
InChIKey: MOZPSIXKYJUTKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4A receptor isoform expressed in COS-7 cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 393.51, ALogP 1.6, HBA 6, HBD 1, PSA 80.64, QED 0.72
Compound (SMILES): COc1ccc(N(CC(=O)O)C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)cc1OC
InChIKey: ICSYECGTOPPYSA-QHCPKHFHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 536.56, ALogP 3.84, HBA 7, HBD 3, PSA 148.62, QED 0.2
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: JHACRDJKRXAJTL-GSDHBNRESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 530.6, ALogP 4.25, HBA 5, HBD 3, PSA 130.16, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)c(Br)c1
InChIKey: GICAXMYITQGXAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 366.19, ALogP -0.29, HBA 5, HBD 4, PSA 138.59, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)CC(=O)O)c(Br)c1
InChIKey: WKIUNFYDIARYQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 846.53, ALogP -0.11, HBA 12, HBD 6, PSA 278.06, QED 0.09
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2)s1
InChIKey: MVKNZYAQWZIGTD-QPLCGJKRSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 35.97 nM (pChEMBL 7.440000057220459)
Descriptors: MW 467.56, ALogP 4.14, HBA 7, HBD 1, PSA 101.71, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)c(F)c1
InChIKey: FBUPPVGGPZPNMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 305.29, ALogP -0.91, HBA 5, HBD 4, PSA 138.59, QED 0.54
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)C2=C(C(=O)[O-])CCC2)s1.[K+]
InChIKey: IYBVDYGNSNOZHQ-OQKDUQJOSA-M
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro ability to displace the specific binding of [125I]-A II from receptors in rat liver membrane(type 1 receptor)
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 501.57, ALogP 3.39, HBA 8, HBD 2, PSA 139.01, QED 0.4
Compound (SMILES): CCOC(=O)CCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCC)C(=O)OCC)cc1
InChIKey: KGBZTVGRZPTUOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase in humans
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 624.7, ALogP 2.33, HBA 14, HBD 3, PSA 214.84, QED 0.11
Compound (SMILES): CCOC(=O)CCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCC)C(=O)OCC)cc1
InChIKey: HPAONGVVQJFOPD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase in humans
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 638.73, ALogP 2.72, HBA 14, HBD 3, PSA 214.84, QED 0.1
Compound (SMILES): Nc1nc(N)c2nc(CN(CCCC(=O)O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: PFVCKANMRKIJMD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase in humans
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 526.51, ALogP 0.5, HBA 11, HBD 6, PSA 247.84, QED 0.18
Compound (SMILES): Nc1nc(N)c2nc(CN(CCCCCC(=O)O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: ANKACAMUKGRCBV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase in humans
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 554.56, ALogP 1.28, HBA 11, HBD 6, PSA 247.84, QED 0.14
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: HIEWXRBBSWGWST-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 493.3, ALogP -1.3, HBA 8, HBD 5, PSA 227.26, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)c(I)c1
InChIKey: UDKQWUMBUGHGPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 471.23, ALogP -0.65, HBA 6, HBD 4, PSA 167.1, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CNCC(=O)O)cc1Cl
InChIKey: NKSZINAVVZLLJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 400.82, ALogP -1.75, HBA 7, HBD 5, PSA 198.75, QED 0.35
Compound (SMILES): C[C@H]1c2c(ccc3c2[C@H](c2ccc(Cl)cc2)Oc2ccccc2-3)NC(C)(C)[C@@H]1O
InChIKey: NTYFVXJANQIJET-NGSRUVMCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 405.93, ALogP 6.16, HBA 3, HBD 2, PSA 41.49, QED 0.51
Compound (SMILES): CCOC(=O)CCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCC)C(=O)OCC)cc1
InChIKey: DYJIJCAZTZVUEJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase in humans
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 610.67, ALogP 1.94, HBA 14, HBD 3, PSA 214.84, QED 0.16
Compound (SMILES): CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChIKey: MLILORUFDVLTSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 302.37, ALogP 2.24, HBA 4, HBD 1, PSA 64.09, QED 0.89
Compound (SMILES): COC(=O)C(c1ccccc1)C1CCCCN1
InChIKey: DUGOZIWVEXMGBE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to bind stereoselectively and enantioselectively to the dopamine transporter (DAT); Value ranges from 34 - 83 nM
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
InChIKey: RUEYZSNXUIKMJQ-HMAPJEAMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 399.47, ALogP 6.26, HBA 3, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
InChIKey: JZSQQWIXOHEGHQ-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 385.48, ALogP 7.08, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
InChIKey: CDCHDCWJMGXXRH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.75, ALogP 3.27, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)c(I)c1
InChIKey: RHRCDSJEIBRFSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 413.19, ALogP -0.45, HBA 5, HBD 4, PSA 138.59, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)c(Cl)c1
InChIKey: ZWBNUROZPBZBOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.74, ALogP -0.4, HBA 5, HBD 4, PSA 138.59, QED 0.56
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2Cl)s1
InChIKey: ZUKXIXVNPIDHHS-RFBIWTDZSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 502, ALogP 4.8, HBA 7, HBD 1, PSA 101.71, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: DVZSSGATWOGFJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 534.54, ALogP -1.84, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: In vitro binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): COc1cccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: CBTBMXDDKMBGPY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 451.56, ALogP 6.38, HBA 3, HBD 0, PSA 21.7, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c1
InChIKey: AOABPBNIZWMCNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 534.54, ALogP -1.84, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: NRXFSELYAGCFBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.54, ALogP -1.84, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CNCC(=O)O)c1
InChIKey: OQFDWUPIYVICLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 287.3, ALogP -1.05, HBA 5, HBD 4, PSA 138.59, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CNCC(=O)O)c(Cl)c1Cl
InChIKey: WURWQHFWTUZOBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.27, ALogP -1.1, HBA 7, HBD 5, PSA 198.75, QED 0.36
Compound (SMILES): CN1C(=O)CC(c2ccccc2)C1=O
InChIKey: WLWFNJKHKGIJNW-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 189.21, ALogP 1.16, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: ZORQOONYDJHKIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 581.99, ALogP -1.83, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(F)c1
InChIKey: FHNZWFOGLWAHBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 565.53, ALogP -2.34, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: FZORYLRILGENBG-PSLXWICFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 437.46, ALogP 6.73, HBA 3, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: FZORYLRILGENBG-FATZIPQQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 437.46, ALogP 6.73, HBA 3, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(F)c1)Oc1ccccc1-3
InChIKey: FQYNXWLDJCLBQP-PSLXWICFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 387.45, ALogP 5.85, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: UXPSYGUJAVDXRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 379.78, ALogP -0.6, HBA 6, HBD 4, PSA 167.1, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)c(F)c1
InChIKey: HWALVHHVRAIXJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 363.32, ALogP -1.12, HBA 6, HBD 4, PSA 167.1, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)CC(=O)O)cc1Cl
InChIKey: XPBBBOAUIGIBER-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 827.68, ALogP -3.07, HBA 14, HBD 8, PSA 379.92, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: ZMYFLSKLOJVQBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 636.66, ALogP -1.24, HBA 14, HBD 4, PSA 245.42, QED 0.09
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: HVFXPRVDRFNNGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 592.6, ALogP -1.26, HBA 13, HBD 4, PSA 236.19, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: HZIBHMJTXCXCNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.55, ALogP -2.98, HBA 13, HBD 5, PSA 251.88, QED 0.09
Compound (SMILES): Cc1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: PGLBUHJZLUHDNP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.56, ALogP 6.68, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: GGGXMDDQIHPMRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter (SERT) using [125I]RTI-55
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 471.59, ALogP 7.53, HBA 2, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)cc1
InChIKey: UGNWWXDQKRKUHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 287.3, ALogP -1.05, HBA 5, HBD 4, PSA 138.59, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CNCC(=O)O
InChIKey: WVHGVHPTPWFFOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 287.3, ALogP -1.05, HBA 5, HBD 4, PSA 138.59, QED 0.53
Compound (SMILES): C[C@@H]1c2c(ccc3c2[C@H](c2ccc(Cl)cc2)Oc2ccccc2-3)NC(C)(C)[C@H]1O
InChIKey: NTYFVXJANQIJET-HMCSHOMXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 405.93, ALogP 6.16, HBA 3, HBD 2, PSA 41.49, QED 0.51
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2C(c2ccc(Cl)cc2)Oc2ccccc2-3)N1
InChIKey: DITXHXHXUDEFMA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.88, ALogP 6.71, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(=O)O)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: JTHIYDNBNYRAEL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 509.52, ALogP 1.82, HBA 10, HBD 3, PSA 166.13, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(N)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: WBHQSNZTNHUEAG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 331.38, ALogP 0.69, HBA 8, HBD 2, PSA 116.52, QED 0.71
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccc(N)cc3)n2C)n(CCC)c1=O
InChIKey: HKELGASCWOXSKD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 341.42, ALogP 1.97, HBA 7, HBD 1, PSA 87.84, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
InChIKey: JBRUCLKAHIYELE-IMJJTQAJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.46, ALogP 1.26, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)C(C)(C)C(=O)NO
InChIKey: FOCKEUBBGLJYBX-HOTGVXAUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.49, ALogP 1.65, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccncc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: JDPWNPWAQWVCNH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 466.5, ALogP 1.52, HBA 10, HBD 2, PSA 141.72, QED 0.38
Compound (SMILES): O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: LJYGXPCCGGSATE-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of tabun-inhibited human acetylcholinesterase assessed as dissociation constant
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 286.33, ALogP 0.97, HBA 4, HBD 2, PSA 72.94, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc([C@@H]3CN4CCC[C@H]4c4ccccc43)cc2)cc1
InChIKey: TZGYXJGJLVOBLN-DQEYMECFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 413.52, ALogP 5.62, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: IEUDFLVLULWXJM-BJKOFHAPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.5, ALogP 5.61, HBA 2, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): Cc1cc2c(cc1/C=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: VQEXOOIXMOCCAE-DHZHZOJOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation for RAR gamma receptor
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 348.49, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): c1ccc([C@H]2CN3CCCC[C@H]3c3ccccc32)cc1
InChIKey: RDHQAERKGRHFCB-MOPGFXCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 263.38, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cn1nc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1N
InChIKey: JFGTWQYXXFIVLG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 275.27, ALogP -1.06, HBA 8, HBD 2, PSA 116.52, QED 0.59
Compound (SMILES): CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]
InChIKey: ZMMJGEGLRURXTF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.41, ALogP 4.13, HBA 2, HBD 2, PSA 55.92, QED 0.33
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)n(C)n3)[nH]c2n(CC(C)C)c1=O
InChIKey: HJKKLUSNLZNJEQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 511.56, ALogP 2.76, HBA 9, HBD 2, PSA 128.83, QED 0.36
Compound (SMILES): COc1cc(OC)c(CNc2cnc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: RURZOOLNQASAMS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): O=c1cc(O)c2ccc(O)cc2o1
InChIKey: CYSRKZFPSNZSCS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BBVKWFPUAZBKNG-SFTDATJTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards Tachykinin receptor 3 using [125I]-[Mephe7] NKB as radioligand
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.54, ALogP 2.82, HBA 4, HBD 4, PSA 126.31, QED 0.42
Compound (SMILES): Cc1cc(-c2nc3cc(F)ccc3s2)ccc1N
InChIKey: IFWLHIIUGSEKKE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 258.32, ALogP 3.99, HBA 3, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): COc1cc(C(C)Nc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: XYFUGBCTVUPCML-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 370.41, ALogP 2.39, HBA 9, HBD 3, PSA 130.43, QED 0.6
Compound (SMILES): COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2
InChIKey: LVGKNESDSKGROR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.77, ALogP 4.12, HBA 6, HBD 1, PSA 82.06, QED 0.49
Compound (SMILES): O=c1c(C(c2ccc(C(c3c(O)oc4cc(O)ccc4c3=O)c3c(O)oc4cc(O)ccc4c3=O)cc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: ZFUNYSBCRGYOGS-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 810.68, ALogP 6.12, HBA 16, HBD 8, PSA 282.68, QED 0.09
Compound (SMILES): COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: FNHYWMRZQKRFLG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
InChIKey: XQFRJNBWHJMXHO-RRKCRQDMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.1, ALogP -1.22, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-KIGHRTHISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): NC1(C(=O)O)CC=C(P(=O)(O)O)C1
InChIKey: BXQQPSDBGNFWBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Inhibitory concentration on Human mGlu4 receptor expressed in recombinant mammalian cells by GTPgammaS binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.12, ALogP -0.38, HBA 3, HBD 4, PSA 120.85, QED 0.46
Compound (SMILES): NC1(C(=O)O)C=C(P(=O)(O)O)CC1
InChIKey: MBXQIYUXGGUXIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Inhibitory concentration on Human mGlu4 receptor expressed in recombinant mammalian cells by GTPgammaS binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.12, ALogP -0.38, HBA 3, HBD 4, PSA 120.85, QED 0.46
Compound (SMILES): CSc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: UJOZKCHRUXUTNB-QZTJIDSGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1Cl
InChIKey: MKONYSHULTYBAP-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C
InChIKey: ZMSVHSPBTBNKJJ-NTCAYCPXSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation for RAR gamma receptor
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 382.93, ALogP 6.95, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: KJHWRRVSXANANB-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1cc(OC)c(OC)cc1CNc1cnc2nc(N)nc(N)c2c1
InChIKey: OHPYNYOBOXXQQS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): COc1ccc(CN(C)c2cnc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: JEVMSWYIFZJASI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1Cl
InChIKey: MKONYSHULTYBAP-YJBOKZPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(Cl)ccc32)cc1
InChIKey: AYPHLNYJPXDWTG-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=c1c(C(c2ccc(/C=C/c3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: XVNOXZVEWFRQBY-CCEZHUSRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 514.53, ALogP 6.66, HBA 6, HBD 2, PSA 100.88, QED 0.25
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: MVNUXJNXEWKALY-SPEDKVCISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.52, ALogP 2.21, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): COc1ccc2c(c1)[C@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: YDMNMWIUPFFTAH-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: VCKXZWWZOWEZJW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.86, ALogP 5.21, HBA 6, HBD 2, PSA 108.74, QED 0.54
Compound (SMILES): COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-HKTJVKLFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): NC1(C(=O)O)C[C@@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-QWWZWVQMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-OALUTQOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Clc1cccc2c1[C@H](c1ccccc1)CN1CCC[C@H]21
InChIKey: WSCXBXLVTABYHD-DOTOQJQBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C=CCC(CC=C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: DFGIMYUXEBBKPA-PMACEKPBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 429.56, ALogP 2.77, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): C=CC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GKHRDWHFKKUYAX-KURKYZTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 389.5, ALogP 1.82, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): COc1cccc2c1[C@H](c1ccccc1)CN1CCC[C@H]21
InChIKey: CWVGOAPJKCIVGU-DLBZAZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): N[C@]1(C(=O)O)C[C@@H]1CP(=O)(O)O
InChIKey: RACNCOSUCJNQDH-NQXXGFSBSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 receptor expressed in HEK 293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 195.11, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N#Cc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: MEFHMLXHQQALTE-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 274.37, ALogP 3.84, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: NYIDPSGGLMYASF-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74