lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: FLMJQBHJNDEDJH-XIFFEERXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11
Compound (SMILES): CCCCOc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C(=O)OC
InChIKey: JUTAMULBYLQJIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 464.78, ALogP 7.34, HBA 4, HBD 0, PSA 48.42, QED 0.27
Compound (SMILES): O=C(c1cnc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1)N1CCCCC1
InChIKey: MVBCVQCUGBLHOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 445.78, ALogP 7, HBA 2, HBD 0, PSA 33.2, QED 0.43
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIKey: BXGRLXRXUOGKTC-HDICACEKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.5, ALogP 4.87, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1
InChIKey: JHOTYHDSLIUKCJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 504.37, ALogP 4.13, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): COc1cc2nc(S)nc(O)c2cc1-c1cnco1
InChIKey: AYCWECRDGDJKFH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 275.29, ALogP 2.29, HBA 7, HBD 2, PSA 81.27, QED 0.55
Compound (SMILES): CCCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: XWQCEKPUKCEUCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 561.84, ALogP 8.37, HBA 3, HBD 1, PSA 51.22, QED 0.24
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(F)c3)CC2)nc2ccccc12
InChIKey: IESRGXWBZDJPLC-HDICACEKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 407.49, ALogP 3.99, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12
InChIKey: FAIMGWSOSCFGRU-IYBDPMFKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 425.48, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)CC2)nc2ccccc12
InChIKey: UGUPGQUFTPDBTH-IYBDPMFKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.39, ALogP 5.16, HBA 5, HBD 2, PSA 70.15, QED 0.55
Compound (SMILES): O=C(NN1CCCCC1)c1cnc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1
InChIKey: OVRQUZLLFSEDLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 460.79, ALogP 6.51, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): O=C(NN1CCCCC1)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1
InChIKey: MQPIPCZNBMMMNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 566.92, ALogP 8.09, HBA 4, HBD 1, PSA 54.46, QED 0.25
Compound (SMILES): CNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCC1CCCCC1
InChIKey: ZRPASWQEENKWNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 503.86, ALogP 7.69, HBA 3, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): Oc1ccc2oc3ncc(Cl)c(-c4ccccc4)c3c2c1
InChIKey: ZIQWKLHPPBMFJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration tested against Cyclin dependant kinase 1-cyclinB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.73, ALogP 5.01, HBA 3, HBD 1, PSA 46.26, QED 0.54
Compound (SMILES): CC(C)(N)c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1
InChIKey: CBJJSCYIXJYEAW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 339.44, ALogP 5.16, HBA 3, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): COc1cc2[nH]c(=S)n(C)c(=O)c2cc1-c1cnco1
InChIKey: FSSKEPZFXMWHPD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 289.32, ALogP 2.26, HBA 6, HBD 1, PSA 73.05, QED 0.73
Compound (SMILES): CCCC(=O)N[C@@H](C)c1ccc(S(=O)(=O)c2ccc(OC)cc2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: IDNXFVZPYHDCNJ-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 1173 nM (pChEMBL 5.929999828338623)
Descriptors: MW 531.65, ALogP 4.35, HBA 7, HBD 1, PSA 115.84, QED 0.41
Compound (SMILES): COc1cc2[nH]c(=S)n(CCc3ccccn3)c(=O)c2cc1-c1cnco1
InChIKey: GGRNCNHGMCMTCJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 380.43, ALogP 3.36, HBA 7, HBD 1, PSA 85.94, QED 0.53
Compound (SMILES): O=C(NCCF)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: NXWGDMWFMQMYHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 565.81, ALogP 7.93, HBA 3, HBD 1, PSA 51.22, QED 0.24
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)c(F)c3)cc12
InChIKey: WNFJTGITKNIPNM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TX synthase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.05, ALogP 8.78, HBA 2, HBD 1, PSA 42.23, QED 0.23
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4cnccn4)c(F)c3)cc12
InChIKey: KGSRJGJBFBOWRK-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 528.03, ALogP 7.57, HBA 4, HBD 1, PSA 68.01, QED 0.24
Compound (SMILES): Oc1ccc2oc3ncc(Br)c(-c4ccccc4)c3c2c1
InChIKey: ALIOQXGVNHUSRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration tested against Cyclin dependant kinase 1-cyclinB
Measurement: IC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 340.18, ALogP 5.12, HBA 3, HBD 1, PSA 46.26, QED 0.52
Compound (SMILES): CCCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCC1CCCCC1
InChIKey: HXIISXBVANMJQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 531.91, ALogP 8.47, HBA 3, HBD 1, PSA 51.22, QED 0.32
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H]2CC[C@@H](Nc3nc(N(C)C)c4ccccc4n3)CC2)c1
InChIKey: FTXAKSJEBVGKHR-HDICACEKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.56, ALogP 3.87, HBA 7, HBD 2, PSA 88.61, QED 0.57
Compound (SMILES): CNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1
InChIKey: WGPQQSBYSCRPJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.81, ALogP 7.31, HBA 3, HBD 1, PSA 51.22, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C(C)(C)C2=O)CC1
InChIKey: JFNKXGOEOQCXDM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.51, ALogP 2.78, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(=O)C3CC3)cc2)cc1
InChIKey: LPVKSDHKJGYFPD-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 10625 nM (pChEMBL 4.96999979019165)
Descriptors: MW 529.64, ALogP 3.96, HBA 7, HBD 1, PSA 115.84, QED 0.45
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(C#N)c3)CC2)nc2ccccc12
InChIKey: LNOMHNHLGYHPNB-KDURUIRLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.51, ALogP 3.72, HBA 6, HBD 2, PSA 93.94, QED 0.66
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: LMEABUVWBQNILW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 561.84, ALogP 8.37, HBA 3, HBD 1, PSA 51.22, QED 0.25
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIKey: BBOBQBOYMRDFSY-GADTUSCJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1A adrenergic receptor
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 608.74, ALogP 6.43, HBA 7, HBD 2, PSA 117.3, QED 0.12
Compound (SMILES): CN(C)c1nc(NC2CCC(NCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: PUTAQVRRQAPAQX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 538.41, ALogP 5.87, HBA 6, HBD 2, PSA 62.31, QED 0.39
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2-mediated prostaglandin biosynthesis using [1-14C]arachidonic acid
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 328.5, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): O=c1cnc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]1
InChIKey: KUIOUPFLVCDGMI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 3029 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.57, ALogP 4.58, HBA 5, HBD 2, PSA 86.78, QED 0.39
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-AWEZNQCLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +:inactive
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CN(C)C(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1
InChIKey: FBWFBRDKBXZJGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 511.84, ALogP 7.66, HBA 3, HBD 0, PSA 42.43, QED 0.27
Compound (SMILES): CN(C)C(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Cl
InChIKey: BOXSVNJFSMCVER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 440.16, ALogP 6.73, HBA 2, HBD 0, PSA 33.2, QED 0.42
Compound (SMILES): CCCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Cl
InChIKey: WCYFXIAPEXIKJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 454.18, ALogP 7.17, HBA 2, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(=O)C(C)(C)C)cc2)cc1
InChIKey: QJGPIDDPZBGDTJ-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 2309 nM (pChEMBL 5.639999866485596)
Descriptors: MW 545.68, ALogP 4.59, HBA 7, HBD 1, PSA 115.84, QED 0.44
Compound (SMILES): COC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCC1CCCCC1
InChIKey: KJCUASHIVJLXJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 504.84, ALogP 8.12, HBA 4, HBD 0, PSA 48.42, QED 0.32
Compound (SMILES): CCCCOc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C(N)=O
InChIKey: NETQVEVBNHBPTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.77, ALogP 6.65, HBA 3, HBD 1, PSA 65.21, QED 0.41
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1CSc2ccccc2O1
InChIKey: QAUVAHYHKLRJCQ-AWEZNQCLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 361.46, ALogP 3.23, HBA 6, HBD 1, PSA 48.95, QED 0.73
Compound (SMILES): C[C@@]1(O)C(=O)N(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)C(=O)N[C@@H]1O
InChIKey: CFECXSNWRXZHNR-APWZRJJASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.44, ALogP 0.9, HBA 7, HBD 3, PSA 105.58, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(=O)Nc3ccc(C)cc3)cc2)cc1
InChIKey: IPWKPSGOXRKLOH-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 594.71, ALogP 5.56, HBA 7, HBD 2, PSA 127.87, QED 0.26
Compound (SMILES): CCCCCCNC(=O)c1cnc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1
InChIKey: HSDHYQYLBBAZAZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 461.82, ALogP 7.69, HBA 2, HBD 1, PSA 41.99, QED 0.35
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)cc3)CC2)nc2ccccc12
InChIKey: ZICGUURZNAJJKQ-HDICACEKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 407.49, ALogP 3.99, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=C2CCCCC2)c2c[nH]cn2)c1
InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.47, ALogP 3.94, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): COC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1
InChIKey: UTWXABYUOACVIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 498.79, ALogP 7.74, HBA 4, HBD 0, PSA 48.42, QED 0.26
Compound (SMILES): CCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Cl
InChIKey: IAMWQMDLEVUITJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 496.27, ALogP 8.34, HBA 2, HBD 1, PSA 41.99, QED 0.25
Compound (SMILES): N=C(Nc1ccccc1)N1CCN(/C=C2/N=C(c3cccc4ccccc34)OC2=O)CC1
InChIKey: ADANDPMLNDAKNZ-OQKWZONESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 425.49, ALogP 3.65, HBA 5, HBD 2, PSA 81.02, QED 0.29
Compound (SMILES): CNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: FPBZDYQUXHBXBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 533.79, ALogP 7.59, HBA 3, HBD 1, PSA 51.22, QED 0.28
Compound (SMILES): CCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1
InChIKey: APOBSGRZASPDHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 511.84, ALogP 7.7, HBA 3, HBD 1, PSA 51.22, QED 0.28
Compound (SMILES): CN(C)c1nc(NC2CCN(C(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: AHAIAGUVLZQAPM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 538.37, ALogP 5.07, HBA 6, HBD 1, PSA 70.59, QED 0.49
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: RJEWWPFKTYWTSS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 607.76, ALogP 5.29, HBA 6, HBD 3, PSA 130.6, QED 0.15
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(Cl)c3)CC2)nc2ccccc12
InChIKey: PCMKFHUKCPUDQK-HDICACEKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 423.95, ALogP 4.5, HBA 5, HBD 2, PSA 70.15, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(=O)Cc3ccccc3)cc2)cc1
InChIKey: WPEHFDALSJCGER-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 579.7, ALogP 4.79, HBA 7, HBD 1, PSA 115.84, QED 0.29
Compound (SMILES): CN(C)c1nc(NC2CCN(Cc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: FFRCQBGVCKTCAM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 524.39, ALogP 5.43, HBA 6, HBD 1, PSA 53.52, QED 0.46
Compound (SMILES): COC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: YUWBNZDQMZVVJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 534.77, ALogP 8.02, HBA 4, HBD 0, PSA 48.42, QED 0.24
Compound (SMILES): O=C(NN1CCCCC1)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Cl
InChIKey: RPFZUITZBLTUOO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.24, ALogP 7.16, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(=O)Nc3ccc(F)cc3)cc2)cc1
InChIKey: FNBYSBXLKOEWKN-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 1758 nM (pChEMBL 5.75)
Descriptors: MW 598.67, ALogP 5.39, HBA 7, HBD 2, PSA 127.87, QED 0.26
Compound (SMILES): CCOC(=O)C1CCC(=O)N1CC(=O)CCN1CCN(c2ccccc2OC(C)C)CC1
InChIKey: WOLMQTMNCPQASG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 445.56, ALogP 2.11, HBA 7, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CCCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1
InChIKey: MHQZSJOVNZQMTO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 525.86, ALogP 8.09, HBA 3, HBD 1, PSA 51.22, QED 0.25
Compound (SMILES): CCOc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIKey: XBTPFPWYGMNPPA-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The value of binding constant measured against coagulation factor VII
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 508.62, ALogP 5.42, HBA 5, HBD 4, PSA 109.46, QED 0.15
Compound (SMILES): CCOc1ccc(CNc2ccc(C(=N)N)cc2)cc1OCC
InChIKey: KWXVDUACPKJCCN-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The value of binding constant measured against coagulation factor VII
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 313.4, ALogP 3.38, HBA 4, HBD 3, PSA 80.36, QED 0.52
Compound (SMILES): N[C@H](C(=O)N1CCc2ccccc2C1)C1CCCCC1
InChIKey: JZWIQUOOJPLTGM-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.39, ALogP 2.48, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): N[C@@H](Cn1c(=O)n(Cc2c(F)cccc2F)c(=O)n(-c2ccccc2F)c1=O)c1ccccc1
InChIKey: MWAZFHKPZKCATC-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory constant against cloned human Gonadotropin-releasing hormone receptor stably expressed in HEK293 cells was determined
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 468.44, ALogP 2.33, HBA 7, HBD 1, PSA 92.02, QED 0.47
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIKey: DOPKEMLQPPMASL-RHYYYUDTSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 453.37, ALogP 7.23, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): CC1=C[C@H]2Cc3nc(O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN(C)CCc1ccccc1
InChIKey: SJYHZXDSZRZBBS-QHWMMSMNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 417.6, ALogP 4.39, HBA 4, HBD 1, PSA 39.6, QED 0.71
Compound (SMILES): CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N(CC)CC)n1
InChIKey: BTLPXFFYNJUWKE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.43, ALogP 3.22, HBA 8, HBD 1, PSA 100.32, QED 0.54
Compound (SMILES): COc1cc2[nH]c(=O)n(CCc3ccncc3)c(=O)c2cc1-c1cnco1
InChIKey: XDNZADCTLJASQX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 364.36, ALogP 1.99, HBA 7, HBD 1, PSA 103.01, QED 0.58
Compound (SMILES): COc1cc2[nH]c(=O)n(CCc3c[nH]cn3)c(=O)c2cc1-c1cnco1
InChIKey: AEYVGIDBERTXDE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 353.34, ALogP 1.32, HBA 7, HBD 2, PSA 118.8, QED 0.56
Compound (SMILES): N#C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)C1CCCCC1
InChIKey: ZHYYQMNCEYNWNP-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.4, ALogP 2.37, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N[C@H](C(=O)N1CCc2ccccc2C1)c1ccccc1
InChIKey: MKOHGPTZXZDSJS-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 2.27, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): NC(CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: ZKIQFLSGMMYCGS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.58, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): CC1=C[C@H]2Cc3nc(O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN1CCN(Cc2cccnc2)CC1
InChIKey: FCOUCOHDHYPCAB-VYKTZEHYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 459.64, ALogP 3.43, HBA 6, HBD 1, PSA 55.73, QED 0.69
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](C)c1ccc(S(=O)(=O)c2ccc(OC)cc2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: NLYIVSFQUCCHBG-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 581.73, ALogP 4.15, HBA 8, HBD 1, PSA 132.91, QED 0.34
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2ccccc12
InChIKey: CYJMDICCNHFYPK-CALCHBBNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 434.5, ALogP 3.76, HBA 7, HBD 2, PSA 113.29, QED 0.45
Compound (SMILES): N[C@@H](Cn1c(=O)n(Cc2c(F)cccc2F)c(=O)n(-c2c(F)cccc2F)c1=O)c1ccccc1
InChIKey: XWRQGTUAMXHIDQ-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory constant against cloned human Gonadotropin-releasing hormone receptor stably expressed in HEK293 cells was determined
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 486.43, ALogP 2.47, HBA 7, HBD 1, PSA 92.02, QED 0.42
Compound (SMILES): Cc1cccc(CCCc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: HOIUHHWBBNYOJG-ISLYRVAYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.49, ALogP 5.85, HBA 2, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)n1
InChIKey: LFHJRXMMVKWQSM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.43, ALogP 3.94, HBA 8, HBD 3, PSA 117.9, QED 0.54
Compound (SMILES): Fc1ccc(N2CCc3ccccc3C2)cc1F
InChIKey: RTLGDLOKGBZEJQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.27, ALogP 3.53, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1cc2[nH]c(=S)n(CCc3ccncc3)c(=O)c2cc1-c1cnco1
InChIKey: BXARZKAEXHGXNX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.43, ALogP 3.36, HBA 7, HBD 1, PSA 85.94, QED 0.53
Compound (SMILES): COc1cc2[nH]c(=S)n(CCCn3ccnc3)c(=O)c2cc1-c1cnco1
InChIKey: NTEMWUWETOUAMH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 383.43, ALogP 3.01, HBA 8, HBD 1, PSA 90.87, QED 0.51
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CC[C@@H](Nc3nc(N(C)C)c4ccccc4n3)CC2)c1
InChIKey: XJARKGGVDJGJMK-KDURUIRLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 403.53, ALogP 4.16, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: WQTKIRMKFMOXDA-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 601.72, ALogP 4.41, HBA 8, HBD 1, PSA 132.91, QED 0.28
Compound (SMILES): N[C@@H](Cn1c(=O)n(Cc2c(F)cccc2F)c(=O)n(-c2ccc3nsnc3c2)c1=O)c1ccccc1
InChIKey: DFWBWPDCFNLQHE-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory constant against cloned human Gonadotropin-releasing hormone receptor stably expressed in HEK293 cells was determined
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 508.51, ALogP 2.19, HBA 10, HBD 1, PSA 117.8, QED 0.38
Compound (SMILES): CC1=C[C@H]2Cc3nc(O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(Cc1ccccc1)c1ccccc1
InChIKey: UHTNOJZILYHCCS-UZXRVZLOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 > 52000 nM (pChEMBL 4.283999919891357)
Descriptors: MW 479.62, ALogP 5.45, HBA 4, HBD 1, PSA 56.67, QED 0.49
Compound (SMILES): COc1cccc(CCCc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: VERBESGORYHQNN-ISLYRVAYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 402.49, ALogP 5.55, HBA 3, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N[C@@H](C)c2ccc(S(=O)(=O)c3ccc(OC)cc3S(=O)(=O)c3ccc(OC)cc3)cc2)cc1
InChIKey: PWLNYVPGRBVZJL-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 595.7, ALogP 4.87, HBA 8, HBD 1, PSA 125.07, QED 0.28
Compound (SMILES): COc1ccc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)cc1OC
InChIKey: BMQMRSICTKGCCO-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The value of binding constant measured against coagulation factor VII
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.5, ALogP 3.46, HBA 5, HBD 4, PSA 109.46, QED 0.31
Compound (SMILES): COc1cc(CNc2ccc(C(=N)N)cc2)ccc1OCc1ccccc1
InChIKey: YPLDWUAEABIXKN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 361.45, ALogP 4.17, HBA 4, HBD 3, PSA 80.36, QED 0.42
Compound (SMILES): COc1cc(CNc2ccc(C(=N)N)cc2)c(NS(C)(=O)=O)cc1OCc1ccccc1
InChIKey: CRFICMUDNBIMKL-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The value of binding constant measured against coagulation factor VII
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 454.55, ALogP 3.54, HBA 6, HBD 4, PSA 126.53, QED 0.27
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3F)CC2)nc2ccccc12
InChIKey: JJZSKQSMTGTKID-OKILXGFUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 443.47, ALogP 4.27, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): COc1cc2[nH]c(=O)n(CCn3ccnc3)c(=O)c2cc1-c1cnco1
InChIKey: DMNSWXVVPSFBHC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 353.34, ALogP 1.25, HBA 8, HBD 1, PSA 107.94, QED 0.58
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCc2ccccc2C1
InChIKey: XVQFBLXWWPWKBC-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.31, ALogP 1.32, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CC1=C[C@H]2Cc3nc(O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN(Cc1ccccc1)c1ccccc1
InChIKey: VQLMHRMGNLYMOU-ZRLKGHKBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 465.64, ALogP 5.92, HBA 4, HBD 1, PSA 39.6, QED 0.46
Compound (SMILES): Cc1cccc(CCCc2ccccc2CCC(=O)O)c1OCc1ccccc1
InChIKey: JRMRAELPCROHQV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 388.51, ALogP 5.77, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): COc1cc2[nH]c(=S)n(-c3cccnc3)c(=O)c2cc1-c1cnco1
InChIKey: UOKUVPKDXLNWDQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.38, ALogP 3.11, HBA 7, HBD 1, PSA 85.94, QED 0.57
Compound (SMILES): COc1cc2[nH]c(=S)n(Cc3ccncc3)c(=O)c2cc1-c1cnco1
InChIKey: VNFHNNMUYKQMPA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.4, ALogP 3.17, HBA 7, HBD 1, PSA 85.94, QED 0.56
Compound (SMILES): COc1cc2[nH]c(=O)n(CCN3CCOCC3)c(=O)c2cc1-c1cnco1
InChIKey: RDUJKVHWMHMDGI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 372.38, ALogP 0.69, HBA 8, HBD 1, PSA 102.59, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: VONCPMHORSQXFC-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 1923 nM (pChEMBL 5.71999979019165)
Descriptors: MW 615.75, ALogP 4.72, HBA 8, HBD 1, PSA 132.91, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIKey: JHBFDPVHAROGOC-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 670.61, ALogP 5.72, HBA 8, HBD 1, PSA 132.91, QED 0.23
Compound (SMILES): COc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1OCc1ccccc1
InChIKey: PVRUWGCKIMLDRQ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The value of binding constant measured against coagulation factor VII
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 634.76, ALogP 5.86, HBA 7, HBD 4, PSA 143.6, QED 0.09
Compound (SMILES): N#C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: DRTNSDSFUOMPIH-HKUYNNGSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 344.42, ALogP 2.51, HBA 3, HBD 2, PSA 85.91, QED 0.77
Compound (SMILES): NC(Cc1c[nH]c2ccccc12)Cn1c(=O)n(Cc2c(F)cccc2F)c(=O)n(-c2c(F)cccc2F)c1=O
InChIKey: GQYRIEWGMRMRQK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory constant against cloned human Gonadotropin-releasing hormone receptor stably expressed in HEK293 cells was determined
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 539.49, ALogP 2.82, HBA 7, HBD 2, PSA 107.81, QED 0.31
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1
InChIKey: KPXROINTWUXXMI-YUFDWGCQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 6313 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.47, ALogP 5.63, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIKey: BZQFHSCUHQMKPN-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 634.56, ALogP 6.17, HBA 7, HBD 1, PSA 115.84, QED 0.23
Compound (SMILES): COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)ccc1OCc1ccccc1
InChIKey: WGEGXJPYFSZDMU-IZLXSDGUSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The value of binding constant measured against coagulation factor VII
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 538.6, ALogP 4.65, HBA 6, HBD 5, PSA 146.76, QED 0.13
Compound (SMILES): COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)c(S(=O)(=O)c2ccccc2)cc1OCc1ccccc1
InChIKey: VMAJIKJVRRFMIB-SZAHLOSFSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The value of binding constant measured against coagulation factor VII
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 678.77, ALogP 5.49, HBA 8, HBD 5, PSA 180.9, QED 0.07
Compound (SMILES): COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)c(C(=O)Cc2ccccc2)cc1OCc1ccccc1
InChIKey: VTMDRMAPYBSBFM-MPQUPPDSSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The value of binding constant measured against coagulation factor VII
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 656.74, ALogP 6.08, HBA 7, HBD 5, PSA 163.83, QED 0.05
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1O
InChIKey: ZYHACJLUMNSJHB-JEWGOZGESA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 294.35, ALogP 4.05, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CC1=C[C@H]2Cc3nc(O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)Cc1ccccc1
InChIKey: NUHVLRQBSOESSQ-LZCXECNNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 417.55, ALogP 3.88, HBA 4, HBD 1, PSA 56.67, QED 0.77
Compound (SMILES): Cc1cccc(C2CC2c2ccccc2CCC(=O)O)c1OCc1ccccc1
InChIKey: UQFMMXIEBQVORL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 386.49, ALogP 5.86, HBA 2, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CCOc1ccc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)cc1OCC
InChIKey: UNPGSBXHFNJKSN-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The value of binding constant measured against coagulation factor VII
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.55, ALogP 4.24, HBA 5, HBD 4, PSA 109.46, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(=O)C(F)(F)F)cc2)cc1
InChIKey: MFYYUKISGBGOGR-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 557.57, ALogP 4.11, HBA 7, HBD 1, PSA 115.84, QED 0.44
Compound (SMILES): N[C@H](C(=O)N1CCCCC1)C1CCCCC1
InChIKey: VDESQGCBPRUBON-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 224.35, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/c1ccccc1OCc1ccccc1
InChIKey: ATFDWTPLOUXYOC-JLXBFWJWSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.42, ALogP 5.53, HBA 2, HBD 1, PSA 46.53, QED 0.45