lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CC[C@H]2c3c(ccc4ccoc34)CC[C@H]21
InChIKey: ASNREPVWGRJPSG-HUUCEWRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested in vitro for the inhibition of [3H]U-86170 binding to Dopamine receptor D3, expressed in cloned CHO cells
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 255.36, ALogP 3.95, HBA 2, HBD 0, PSA 16.38, QED 0.81
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: CUMBOXGUQYPUIW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 545.59, ALogP 1.47, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1.O=C(O)C(F)(F)F
InChIKey: WGXFBSOJEOBLFZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 546.57, ALogP 0.87, HBA 11, HBD 4, PSA 217.21, QED 0.18
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3Sc3ccccc3[C@H]2O1
InChIKey: KWUQZAPLAOREKL-FDMCOVCTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 311.45, ALogP 4.33, HBA 3, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(N)Cn1ccc2c1-c1cc(F)ccc1C2(C)C
InChIKey: NFNXSIFGAFXFGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 258.34, ALogP 3.28, HBA 2, HBD 1, PSA 30.95, QED 0.88
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cncn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: ODCOYKKSDZIOAU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 544.6, ALogP 2.08, HBA 9, HBD 4, PSA 191.43, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: ZTTPHOHMZZSTPO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 553.64, ALogP 4.03, HBA 6, HBD 4, PSA 160.72, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C2=NOC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)(C(F)(F)F)C2)c1.O=C(O)C(F)(F)F
InChIKey: LSXFDRMCGRNORI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 531.52, ALogP 3.35, HBA 6, HBD 4, PSA 160.72, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)-c1c(ccn1CC(C)N)C2
InChIKey: SODYJZFWKMYTAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 226.32, ALogP 2.71, HBA 2, HBD 1, PSA 30.95, QED 0.72
Compound (SMILES): CC(N)Cn1ccc2c1-c1cc(Br)ccc1C2
InChIKey: QJZZTZPYXNWSQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.19, ALogP 3.17, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCCCC2)C1
InChIKey: GOKWZHYWRXDYNW-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 433.98, ALogP 4.08, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): Cc1cccc2c1ccn2CC(C)N
InChIKey: YMEHSPLPRQDLLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 188.27, ALogP 2.3, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): COCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: OODAKTKIIRUJMM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 507.57, ALogP 2.43, HBA 7, HBD 4, PSA 169.95, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C2=NOC(CC(=O)O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: CTMXZTZVCLKXOL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 521.56, ALogP 2.26, HBA 7, HBD 5, PSA 198.02, QED 0.22
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3N(C)c3ccccc3[C@H]2O1
InChIKey: WSAMXDVPPULVBH-KCDYIMILSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 308.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3OCc3ccccc3[C@H]2O1
InChIKey: CEXVQARQHVKRBU-RMNMTYGKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 309.41, ALogP 3.75, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: BVEJPDGHRGSDRX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.55, ALogP 2.81, HBA 6, HBD 4, PSA 160.72, QED 0.32
Compound (SMILES): COc1cc(NC(=O)C2CCC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: NAIPHDYWZLQDLJ-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 441.96, ALogP 4.09, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: CPVZPPFHQBIJNB-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 427.93, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NN
InChIKey: ASXZGPYHDUXBHW-CCKFTAQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards Opioid receptor delta 1 was determined using [3H]-DAMGO or [3H]CTOP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 470.53, ALogP -1.4, HBA 7, HBD 7, PSA 188.67, QED 0.12
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: DQVARXSGNFBPMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 373.88, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: LDXQQYQLOMGASY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.88, ALogP 3.5, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): C=CC(=O)Nc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: WUDCFECOHMKQLS-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 413.91, ALogP 3.48, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CCC(=O)Nc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: APTCMKUWYITAOW-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 415.92, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COc1cc(NC(=O)C(C)C)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: KOGDZZNXDVXRTP-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.95, ALogP 3.95, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1[C@H]1OC(CN3CCOCC3)C[C@H]21
InChIKey: GPVDPKZTACUYNW-IPKCRJEZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 335.45, ALogP 3.54, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1cccc(CNCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: HANNICWFQHRKPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 359.9, ALogP 3.26, HBA 4, HBD 1, PSA 27.74, QED 0.77
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3COc3ccccc3[C@H]2O1
InChIKey: ZYRROKHYEJZYKQ-RMNMTYGKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 309.41, ALogP 3.75, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): OCCN1CCN(CC2C[C@@H]3c4ccccc4Cc4ccccc4[C@H]3O2)CC1
InChIKey: YZIDTWIJPIHTCE-BPAKYRGESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 378.52, ALogP 2.81, HBA 4, HBD 1, PSA 35.94, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@@H](N)Cc1ccccc1
InChIKey: NIQHZEXPDYAPRQ-FLXBVFITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards Opioid receptor delta 1 was determined using [3H]-DAMGO or [3H]CTOP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 617.71, ALogP -0.67, HBA 8, HBD 8, PSA 217.77, QED 0.11
Compound (SMILES): CNCC1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: RUKTXHCGSFMYLO-JCNKGUCWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 279.38, ALogP 3.42, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN1CCN(CC2C[C@@H]3c4ccccc4Cc4ccccc4[C@H]3O2)CC1
InChIKey: URZPDWAADSKBHJ-QENMJEOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.49, ALogP 3.45, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): c1ccc(C2CCN(CC3C[C@@H]4c5ccccc5Cc5ccccc5[C@H]4O3)CC2)cc1
InChIKey: NTBSVMCWAHSWAK-YLOCQQLVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 409.57, ALogP 6.08, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): COc1cccc(CCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: FKEVPZVICOXDLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 358.91, ALogP 4.49, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): COc1ccc(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: ZFCKHJJALHETHG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.3, ALogP 2.23, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: CPVZPPFHQBIJNB-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 427.93, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(F)c3O)nc2c1
InChIKey: PJDBBQFSBXNSTE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 270.27, ALogP 2.36, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): COc1cc(NC(=O)C2CCC2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: NAIPHDYWZLQDLJ-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.96, ALogP 4.09, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CN1CCN(CC2C[C@@H]3c4ccccc4Sc4ccccc4[C@H]3O2)CC1
InChIKey: DYRUSALPYKCZDY-RYLMWKJUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 366.53, ALogP 4.01, HBA 4, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCc1ccccc1
InChIKey: PBUKUIIGUHJHQN-OJSMNCEXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, MMP-9
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.65, ALogP 2.92, HBA 4, HBD 4, PSA 87.3, QED 0.36
Compound (SMILES): CCS(=O)(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: WZXODSOHISCQTI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 569.67, ALogP 2.22, HBA 8, HBD 4, PSA 194.86, QED 0.22
Compound (SMILES): COCCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: LDPPPZBGEMHMQE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 521.6, ALogP 2.82, HBA 7, HBD 4, PSA 169.95, QED 0.25
Compound (SMILES): CCS(=O)(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: BZIYVZRNNQOQKZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 570.65, ALogP 1.62, HBA 9, HBD 4, PSA 207.75, QED 0.22
Compound (SMILES): CCSCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: NVNZEKZNDFPKFK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 538.66, ALogP 2.94, HBA 8, HBD 4, PSA 173.61, QED 0.24
Compound (SMILES): COc1cccc(C(=O)CCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: SQNAJQXEBGOWSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 372.9, ALogP 4.13, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1cccc(C(=O)N(C)CCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: NXCDIYDHMQLALC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 387.91, ALogP 3.24, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: AUKXTTDRFKLJIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.94, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)ccc3O)nc2c1
InChIKey: PUEKXRUIRCAEIO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 331.17, ALogP 2.98, HBA 3, HBD 4, PSA 98.78, QED 0.43
Compound (SMILES): Cc1ccc(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: VPEKNUPXKQVCLF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Human Serine Protease Thrombin.
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 266.3, ALogP 2.53, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2C3CC4CC(C3)CC2C4)C1
InChIKey: UYRXOOUBRAEWNZ-OBBCFLIVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 472.03, ALogP 4.33, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCN1C(=O)c2ccccc2C1=O
InChIKey: SJEBBPDOLJCLQH-OJSMNCEXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, MMP-9
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 538.67, ALogP 1.98, HBA 6, HBD 4, PSA 124.68, QED 0.24
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(F)ccc3O)nc2c1
InChIKey: JOGOACSSLJEREC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 270.27, ALogP 2.36, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): Cc1ccc2ccn(CC(C)N)c2c1
InChIKey: FVBCIQGQIXRTHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 188.27, ALogP 2.3, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])ccc3O)nc2c1
InChIKey: XDLJIVLILSOHRM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 297.27, ALogP 2.13, HBA 5, HBD 4, PSA 141.92, QED 0.25
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4ccccc4)c3O)nc2c1
InChIKey: RUJOXQDERXMGDN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 362.82, ALogP 4.54, HBA 3, HBD 4, PSA 98.78, QED 0.32
Compound (SMILES): NC1=NCC2c3ccccc3Cc3ccccc3N12
InChIKey: WHWZLSFABNNENI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG expressed in mammalian cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 249.32, ALogP 2.47, HBA 3, HBD 1, PSA 41.62, QED 0.78
Compound (SMILES): Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1
InChIKey: SRUISGSHWFJION-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.53, ALogP 2.9, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(NC(=N)N)cc4c2C[C@@]3(O)C1C5
InChIKey: YMNSASVAVCIKSU-DMJBVAGSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor delta 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 2.1, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: QFRGLRMEOOMESR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 580.03, ALogP 2.13, HBA 10, HBD 4, PSA 204.32, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)C2)c1.O=C(O)C(F)(F)F
InChIKey: DARAPECOQQMDSM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 563.58, ALogP 1.61, HBA 10, HBD 4, PSA 204.32, QED 0.18
Compound (SMILES): Cc1cc(-c2ccccc2S(N)(=O)=O)ccc1NC(=O)C1(Cn2cnnn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: LFQYTJOKHWRPDK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.61, ALogP 1.78, HBA 10, HBD 4, PSA 204.32, QED 0.18
Compound (SMILES): CC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: GCVLEFZELCJDJX-JYBLDVITSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 498.63, ALogP 3.7, HBA 5, HBD 5, PSA 104.6, QED 0.27
Compound (SMILES): N/C(S)=N/CCC[C@H](N)C(=O)O
InChIKey: BKGWACHYAMTLAF-BYPYZUCNSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 191.26, ALogP -0.58, HBA 3, HBD 4, PSA 101.7, QED 0.2
Compound (SMILES): Cc1ccncc1-c1ncc(Cl)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HXDJUAFXVNSSAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 was measured by the inhibition of PGE-2 produced by microsomes from U937 cells at subsaturating arachidonic acid conc.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccncc2)cc1
InChIKey: FNGMSYDWBSGMPR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 was measured by the inhibition of PGE-2 produced by microsomes from U937 cells at subsaturating arachidonic acid conc.
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 344.82, ALogP 3.87, HBA 4, HBD 0, PSA 59.92, QED 0.72
Compound (SMILES): Cc1cnc(-c2cccnc2)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: KJUCYHRLQYDCLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 was measured by the inhibition of PGE-2 produced by microsomes from U937 cells at subsaturating arachidonic acid conc.
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 324.41, ALogP 3.52, HBA 4, HBD 0, PSA 59.92, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccnc2-c2cccnc2)cc1
InChIKey: UKAQGBBFNWGTGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 was measured by the inhibition of PGE-2 produced by microsomes from U937 cells at subsaturating arachidonic acid conc.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.38, ALogP 3.21, HBA 4, HBD 0, PSA 59.92, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2-c2cccnc2)cc1
InChIKey: DBYDCJSATBOJOK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 was measured by the inhibition of PGE-2 produced by microsomes from U937 cells at subsaturating arachidonic acid conc.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 378.38, ALogP 4.23, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): CC1(C)O[C@@H]2O[C@H]3C(CO)=NO[C@H]3[C@@H]2O1
InChIKey: PUAVIHWBWBQURE-YWIQKCBGSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of beta-galactosidase from Aspergillus oryzae
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 215.21, ALogP -0.39, HBA 6, HBD 1, PSA 69.51, QED 0.64
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: AYRBFDFQLSQIBI-DGPALRBDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Apparent dissociation constant for human growth factor receptor bound protein 2
Measurement: Kd = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 708.75, ALogP 3.08, HBA 6, HBD 7, PSA 225.22, QED 0.08
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: VTMJKPGFERYGJF-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of binding to rat mGluR1a (metabotropic glutamate receptor) expressed in HEK-293 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 195.17, ALogP 0.47, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)ccc1[C@H](N)C(=O)O
InChIKey: SGIKDIUCJAUSRD-QMMMGPOBSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1alpha expressed in syrian hamster AV-12 cells assessed as inhibition of quisqualate-induced phosphoinositide hydrolysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 209.2, ALogP 0.78, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): Cc1ncccc1-c1ncc(Cl)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HUQCYZLKBCHDRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 was measured by the inhibition of PGE-2 produced by microsomes from U937 cells at subsaturating arachidonic acid conc.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XIZSMQBWVQNHCA-NIRMQQKASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1210.5
Compound (SMILES): CN1CC[C@@H]2CN3CCc4cccc(c43)[C@@H]2C1
InChIKey: YASBOGFWAMXINH-TZMCWYRMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.34, ALogP 2.1, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCN1
InChIKey: ZKEXKWQUJJJULZ-GBXCKJPGSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue plasminogen activator
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 519.04, ALogP 2.3, HBA 5, HBD 3, PSA 116.84, QED 0.53
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PGGUOGKHUUUWAF-ROUUACIJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 362.47, ALogP 3.2, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIKey: FOHHNHSLJDZUGQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 500.43, ALogP 8.64, HBA 2, HBD 1, PSA 23.47, QED 0.28
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3O)cc1
InChIKey: GQVNYCJRZSTERX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.716 nM (pChEMBL 9.140000343322754)
Descriptors: MW 389.47, ALogP 3.64, HBA 5, HBD 2, PSA 59.95, QED 0.61
Compound (SMILES): O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: RMEDXOLNCUSCGS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.44, ALogP 3.68, HBA 4, HBD 1, PSA 58.1, QED 0.66
Compound (SMILES): CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: PVLJETXTTWAYEW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.5, ALogP 3.41, HBA 6, HBD 1, PSA 70.05, QED 0.52
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: TWAJXJHCRRIGAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 398.98, ALogP 5.37, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): CCCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(Cn3cnnn3)CC(c3cccc(C(=N)N)c3)=NO2)cc1.O=C(O)C(F)(F)F
InChIKey: NCMUDDSTWPVWFC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 587.67, ALogP 2.51, HBA 10, HBD 4, PSA 190.33, QED 0.15
Compound (SMILES): CNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(Cn3cnnn3)CC(c3cccc(C(=N)N)c3)=NO2)cc1.O=C(O)C(F)(F)F
InChIKey: NVXKPWLDUOJUIN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 559.61, ALogP 1.73, HBA 10, HBD 4, PSA 190.33, QED 0.18
Compound (SMILES): COc1cccc2c1CCN(CCN1CCN(c3ccc(Cl)cc3)CC1)C2=O
InChIKey: RSEPGIMWDIKONM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 399.92, ALogP 3.17, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): N=C(N)c1ccc2oc(-c3cccc(-c4ccccc4)c3O)cc2c1
InChIKey: PUICDTWHASVUFT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.37, ALogP 4.76, HBA 3, HBD 3, PSA 83.24, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccc(Cl)cc3)CC1)CCC2
InChIKey: WZKDDXSAKSUASX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 398.98, ALogP 5.37, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CCN1CCN(c3ccc(Cl)cc3)CC1)CC2
InChIKey: FLUICVJCLNQVDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.92, ALogP 3.17, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
InChIKey: JRSWIJZNNYKJTH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro inhibitory concentration against AT1 receptor from human adrenal tissues.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 736.24, ALogP 7.05, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): CN(C)C[C@@H]1C[C@H]2c3ccccc3Cc3ccccc3[C@@H]2O1
InChIKey: ACTVOFFLDWZANE-VDGAXYAQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIKey: QXRSDHAAWVKZLJ-PVYNADRNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1A7
Assay: Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.69, ALogP 4.48, HBA 8, HBD 2, PSA 109.25, QED 0.45
Compound (SMILES): Cc1cc(Br)c(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: XKCHOMIJYLHXLI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 345.2, ALogP 3.29, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: IOTNAIBDHBSLIU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro inhibitory concentration against AT1 receptor from human adrenal tissues.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 752.7, ALogP 7.57, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): N=C(Nc1cccc(CN)c1)c1cccs1
InChIKey: FODVLWUSSFCSRG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition against endothelial Nitric Oxide Synthase(eNOS)
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 231.32, ALogP 2.64, HBA 3, HBD 3, PSA 61.9, QED 0.56
Compound (SMILES): N=C(Nc1cccc(CN)c1)c1ccco1
InChIKey: OBEVPGRULCCSQA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition against endothelial Nitric Oxide Synthase(eNOS)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 215.26, ALogP 2.18, HBA 3, HBD 3, PSA 75.04, QED 0.54
Compound (SMILES): N=C(N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: OXMFRRNLCDTMRQ-UKRMFAJRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor delta 1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.57, ALogP 3.05, HBA 5, HBD 5, PSA 118.59, QED 0.3
Compound (SMILES): CN(C)C[C@@H]1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-PWIZWCRZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): N=C(N)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: ISHJXLVOCGMUTE-GZCZAXCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor delta 1
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 456.55, ALogP 2.86, HBA 5, HBD 5, PSA 118.59, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(NCCN1CCN(c3ccc(Cl)cc3)CC1)CCC2
InChIKey: MFLTUPXICJHQFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 399.97, ALogP 4.14, HBA 4, HBD 1, PSA 27.74, QED 0.79
Compound (SMILES): COc1cccc(C(=O)NCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: AECUHGGFVKDBMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 387.91, ALogP 3.29, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccc4ccccc4c3O)nc2c1
InChIKey: JGJHMYSBPBDONZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 3.37, HBA 3, HBD 4, PSA 98.78, QED 0.34
Compound (SMILES): COc1cccc(C(=O)CCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: IIDSZIJSGYZPAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 386.92, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])cc(-c4ccccc4)c3O)cc2c1
InChIKey: VGQFBYXDHFTAHX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 372.38, ALogP 4.4, HBA 4, HBD 4, PSA 129.03, QED 0.18
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])cc(Br)c3O)cc2c1
InChIKey: YCMUIWWODVYRLS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 375.18, ALogP 3.5, HBA 4, HBD 4, PSA 129.03, QED 0.24
Compound (SMILES): COc1cccc(C(=O)NCCCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: WHRQYYUJQYMCLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 415.97, ALogP 4.07, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c(O)c1
InChIKey: WCAHISANJALHOR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.4, ALogP 3.07, HBA 4, HBD 4, PSA 102.02, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2cccnc2)cc1
InChIKey: CUVUXNULRBGYON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 was measured by the inhibition of PGE-2 produced by microsomes from U937 cells at subsaturating arachidonic acid conc.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 344.82, ALogP 3.87, HBA 4, HBD 0, PSA 59.92, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccccn2)cc1
InChIKey: QIIVYFCKLOBDST-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 was measured by the inhibition of PGE-2 produced by microsomes from U937 cells at subsaturating arachidonic acid conc.
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 344.82, ALogP 3.87, HBA 4, HBD 0, PSA 59.92, QED 0.72
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(Cc1ccc2c(c1)OCO2)NCC3
InChIKey: MALJSBPAAUAUNQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 306.36, ALogP 3.33, HBA 3, HBD 2, PSA 46.28, QED 0.76
Compound (SMILES): COc1cccc(CC2NCCc3c2[nH]c2ccccc32)c1
InChIKey: GVVVUTQKKBTPEY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.38, ALogP 3.61, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: JINJZWSZQKHCIP-UFGQHTETSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Compound was tested for inhibitory concentration against Influenza sialidase type B
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 291.26, ALogP -3.07, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): COc1cccc(C(=O)CCCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: NMIDBRJGNPMELY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 400.95, ALogP 4.91, HBA 4, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): OC[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: HEBKCHPVOIAQTA-SCDXWVJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 152.15, ALogP -2.95, HBA 5, HBD 5, PSA 101.15, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1
InChIKey: USFUFHFQWXDVMH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.36, ALogP 3.59, HBA 4, HBD 2, PSA 58.95, QED 0.76