lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: YIRWGCANORBOOM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 427.61, ALogP 4.39, HBA 5, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
InChIKey: FOHZGCHKLPIBBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 347.42, ALogP 4.16, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)o1
InChIKey: PMMLSQFPBFKLHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of purified human p38alpha
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.43, ALogP 5.14, HBA 5, HBD 1, PSA 91.81, QED 0.52
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: BRKDRAMGEIRGGU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 411.57, ALogP 3.84, HBA 5, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1
InChIKey: PLVGDGRBPMVYPB-FDUHJNRSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to human vasopressin V1a receptor
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 494.59, ALogP 2.04, HBA 6, HBD 1, PSA 104.98, QED 0.66
Compound (SMILES): CCC1NC(N)=Nc2ccc(Cl)c(Cl)c21
InChIKey: ZRMFHWUDQQZCJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 244.12, ALogP 2.99, HBA 3, HBD 2, PSA 50.41, QED 0.8
Compound (SMILES): CC1NC(N)=Nc2ccc(Cl)c(Cl)c21
InChIKey: DWIXBLOYUJIYNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 230.1, ALogP 2.6, HBA 3, HBD 2, PSA 50.41, QED 0.72
Compound (SMILES): CNC1=Nc2cccc(Cl)c2C(C)N1
InChIKey: OVCRQVHRSLIVTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 209.68, ALogP 2.21, HBA 3, HBD 2, PSA 36.42, QED 0.69
Compound (SMILES): C[C@H]1CCCN1CCc1ccc2ccccc2c1
InChIKey: PSTMOSWQMHZABO-AWEZNQCLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at histamine H4 receptor by [35S]GTP-gamma-S binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 239.36, ALogP 3.87, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: CYDMQBQPVICBEU-XRNKAMNCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: HZRDBNNJLUYHJA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 413.59, ALogP 4.09, HBA 5, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CCC1NC(N)=Nc2cccc(Cl)c21
InChIKey: MICIQKQOEFSTDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 209.68, ALogP 2.34, HBA 3, HBD 2, PSA 50.41, QED 0.75
Compound (SMILES): CC1NC(N)=Nc2cccc(Cl)c21
InChIKey: XFMPGBXLGWZMQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 195.65, ALogP 1.95, HBA 3, HBD 2, PSA 50.41, QED 0.67
Compound (SMILES): C[C@@H]1NC(NCC(F)F)=Nc2cccc(Cl)c21
InChIKey: JDPGHZDOBUGUDU-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human 5HT1D receptor
Measurement: Ki = 1437.4 nM (pChEMBL 5.840000152587891)
Descriptors: MW 259.69, ALogP 2.85, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1cccc(Cl)c1
InChIKey: NWKCIVHGGAEYQL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 399.92, ALogP 3.77, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1N1CCN(C)CC1
InChIKey: KPNDZYJBDZIKBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): C[C@@H]1NC(N)=Nc2cccc(Cl)c21
InChIKey: XFMPGBXLGWZMQP-YFKPBYRVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 195.65, ALogP 1.95, HBA 3, HBD 2, PSA 50.41, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: NTOOJLUHUFUGQI-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.46, ALogP 2.99, HBA 7, HBD 4, PSA 155.66, QED 0.27
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1cccc(OC)c1
InChIKey: XQRFKDJVDZKQDO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 397.52, ALogP 3.37, HBA 5, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): CC1NC(NCC(F)F)=Nc2c(Cl)ccc(Cl)c21
InChIKey: XHZPPFKLWGSAMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor
Measurement: Ki = 366.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Cl)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: NTHJOVDURNHHQP-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity against human P2Y4 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 428.85, ALogP 3.69, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: KINIBOSGQKLOIT-UHFFFAOYSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.85, ALogP 3.69, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XGZZHZMWIXFATA-UEZBDDGYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): COc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: REACUBXXZFBLMO-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34
Compound (SMILES): COc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: UKZVMBMYDRZSBX-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at N-terminal HA epitope-tagged human P2Y2 receptor C278S mutant expressed in human 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34
Compound (SMILES): NC1=Nc2cccc(Cl)c2CN1
InChIKey: UDUQYNVUNNDSEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293-EBNA cells
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): NC1=Nc2ccc(Cl)c(Cl)c2CN1
InChIKey: VBKOTIVQMCTTAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293-EBNA cells
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 216.07, ALogP 2.04, HBA 3, HBD 2, PSA 50.41, QED 0.7
Compound (SMILES): CC(C)Oc1cccc2c1N=C(NCC(F)F)NC2C
InChIKey: ADOGGHZNEGBRNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 283.32, ALogP 2.98, HBA 4, HBD 2, PSA 45.65, QED 0.89
Compound (SMILES): COc1c(Cl)ccc2c1C(C)NC(NCC(F)F)=N2
InChIKey: PZVDYPMNMHJRDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 289.71, ALogP 2.86, HBA 4, HBD 2, PSA 45.65, QED 0.9
Compound (SMILES): C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
InChIKey: BBLGCDSLCDDALX-LKGBESRRSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to full-length human LXRalpha by surface plasmon resonance assay
Measurement: Kd = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 415.57, ALogP 5.46, HBA 5, HBD 2, PSA 71.81, QED 0.39
Compound (SMILES): Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: SKVZAVBUTKYIAK-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1C.[Na+]
InChIKey: ZMXRETZYSNXXLP-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: KFVUSZPWUZBAPF-AGQYDFLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 434.49, ALogP 3.06, HBA 8, HBD 0, PSA 101.27, QED 0.51
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: RAEJZLUTUUNZSA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.92, ALogP 3.77, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COc1cccc2c1N=C(NCC(F)F)NC2C
InChIKey: NWEWYDOUXVOLQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 255.27, ALogP 2.2, HBA 4, HBD 2, PSA 45.65, QED 0.87
Compound (SMILES): Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: RHIIBCBXFYNAOU-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Cc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JUUHQEFCLDKFAL-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: LYHWJPDKQGCMKY-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3CN(C4CCOCC4)C[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: XJIWJTAALOWWFJ-RASJINCSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to MC1R
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 638.3, ALogP 4.96, HBA 6, HBD 1, PSA 68.36, QED 0.4
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: XJIWJTAALOWWFJ-UKAHRKLESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as accumulation of cAMP production
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 638.3, ALogP 4.96, HBA 6, HBD 1, PSA 68.36, QED 0.4
Compound (SMILES): c1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: LWADKIHYDIYKDX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 235.29, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-YFKPBYRVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): C[C@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-RXMQYKEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor
Measurement: Ki = 1704 nM (pChEMBL 5.769999980926514)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CC1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: SBAQYPMYNRQKBF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 434.37, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: LIKZXCROQGHXTI-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 394.41, ALogP 3.03, HBA 6, HBD 3, PSA 126.56, QED 0.36
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: NZBRXUBKIJFZOJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 436.38, ALogP 4.67, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CC1NC(NCC(F)F)=Nc2cccc(Cl)c21
InChIKey: JDPGHZDOBUGUDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 259.69, ALogP 2.85, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)c1
InChIKey: BVGHDOMJGHGNCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 < 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 413.48, ALogP 4.96, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): CC1NC(N)=Nc2c(Cl)ccc(Cl)c21
InChIKey: NTQGRGIDSHBSJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 230.1, ALogP 2.6, HBA 3, HBD 2, PSA 50.41, QED 0.72
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: UIQMVEYFGZJHCZ-SSTWWWIQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of specific binding of [3H]3-PPP to sigma receptor in Guinea pig brain membranes
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 311.38, ALogP 1.75, HBA 4, HBD 2, PSA 52.93, QED 0.82
Compound (SMILES): C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-NZVBXONLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): COc1cc(Cl)c(C)c2c1N=C(N)NC2C
InChIKey: VZZRHPWRULQIJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 239.71, ALogP 2.27, HBA 4, HBD 2, PSA 59.64, QED 0.79
Compound (SMILES): COc1c(Cl)ccc2c1C(C)NC(N)=N2
InChIKey: JBVXDZODHTVXQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 225.68, ALogP 1.96, HBA 4, HBD 2, PSA 59.64, QED 0.77
Compound (SMILES): CNC1=Nc2c(OC(C)C)cccc2C(C)N1
InChIKey: PGMNDAZLZGOWHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 233.31, ALogP 2.34, HBA 4, HBD 2, PSA 45.65, QED 0.82
Compound (SMILES): CC(C)Oc1cccc2c1N=C(N)NC2C
InChIKey: CWVMKYZWIKCBIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 219.29, ALogP 2.08, HBA 4, HBD 2, PSA 59.64, QED 0.8
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIKey: PKOLTBBFTJODIG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell-based IPKA assay
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 653.83, ALogP 6.52, HBA 7, HBD 2, PSA 99.15, QED 0.17
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: HBSKTTXZUZBHRU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.6, ALogP 4.15, HBA 5, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CNC1=Nc2ccc(Cl)c(Cl)c2C(C)N1
InChIKey: QZNXPVYAMUSJAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 244.13, ALogP 2.86, HBA 3, HBD 2, PSA 36.42, QED 0.74
Compound (SMILES): COc1cccc2c1N=C(N)NC2C
InChIKey: SCKPQZMXGISHHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 191.23, ALogP 1.31, HBA 4, HBD 2, PSA 59.64, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(OCc2ccccc2)cc1
InChIKey: URXBXRUUVSTMJM-QGZVFWFLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at histamine H4 receptor by [35S]GTP-gamma-S binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.43, ALogP 4.29, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: NCTDWZFQXDIUEY-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 417.55, ALogP 5.12, HBA 3, HBD 3, PSA 69.56, QED 0.4
Compound (SMILES): Cc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SOHFVFXITPDEDK-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 274.35, ALogP 2.39, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): COc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MLUHDVSELBSKPI-MHWRWJLKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 290.34, ALogP 2.09, HBA 4, HBD 1, PSA 81.75, QED 0.88
Compound (SMILES): CN(C)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PAQQGWPGFHHBBN-GZTJUZNOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 303.39, ALogP 2.15, HBA 4, HBD 1, PSA 75.76, QED 0.88
Compound (SMILES): Cc1cc(=O)oc2cc(N)ccc12
InChIKey: GLNDAGDHSLMOKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 175.19, ALogP 1.68, HBA 3, HBD 1, PSA 56.23, QED 0.49
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: PZOXHDZLMHAWOO-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.52, ALogP 4.7, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IJEQJCKQAKELNC-OQLLNIDSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 305.32, ALogP 1.99, HBA 5, HBD 1, PSA 115.66, QED 0.53
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: FILCWTJCNLYKQZ-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.97, ALogP 5.36, HBA 4, HBD 3, PSA 78.79, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2)cc1
InChIKey: OPUFYXLEFFRGSQ-XNTDXEJSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 260.32, ALogP 2.08, HBA 3, HBD 1, PSA 72.52, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(F)cc2)cc1
InChIKey: BKZPDMSMFWCHPI-CXUHLZMHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 278.31, ALogP 2.22, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-OSJVMJFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibitory concentration against Glucocorticoid receptor
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): Cc1c(Br)c(=O)oc2c(Br)c(O)c(O)cc12
InChIKey: ZIDMZBIYZNIQPJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.96, ALogP 3.04, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12
InChIKey: MSOLROYRAHCJNK-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P67874
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.96, ALogP 3.33, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1
InChIKey: IMYPSTHZBIWMNA-NBEIKUQISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transactivation expressed in human HePG2 cells
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.45, ALogP 4.14, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC
InChIKey: WUBFAXNVDMCVIO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.94, ALogP 7.1, HBA 5, HBD 1, PSA 69.68, QED 0.28
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)[nH]2)nc1
InChIKey: TUASFNZQWJGIHZ-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 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
InChIKey: UVSWWUWQVAQPJR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 368.52, ALogP 3.5, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCn2ccnc2)C1
InChIKey: WSAIXODWUJAFGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells at pH 8 by wash-resistant binding method
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 319.43, ALogP 2.31, HBA 7, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCn2cccc2)C1
InChIKey: XVMMXCXQMIWYSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells at pH 6 by wash-resistant binding method
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.45, ALogP 2.92, HBA 6, HBD 0, PSA 43.18, QED 0.74
Compound (SMILES): c1ccc(CCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VQEIGNPANOHOSZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-PTZ from sigma1 receptor in Hartley guinea pig brain
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 294.44, ALogP 3.44, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Cc1cc(=O)oc2cc3c([N+](=O)[O-])c(O)ccc3cc12
InChIKey: LDFBABFNEAVJKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 271.23, ALogP 2.87, HBA 5, HBD 1, PSA 93.58, QED 0.32
Compound (SMILES): Cc1ccc(-c2oc3ccccc3c(=O)c2O)cc1
InChIKey: QAHZLNKOVIYDGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccn1
InChIKey: NHRWXABMYGAAGY-VWGUVZQXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 277.96 nM (pChEMBL 6.559999942779541)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cn3nc(C(F)(F)F)c4ccc(c2c43)N1C
InChIKey: CYRPAUWSHGGREB-NHYWBVRUSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]PDBu from PKCgamma C1A domain
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 394.4, ALogP 2.44, HBA 5, HBD 2, PSA 69.87, QED 0.7
Compound (SMILES): Cc1nn2cc3c4c(ccc1c42)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C3
InChIKey: IYKCWOIZNVHUMI-GUYCJALGSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]PDBu from PKCgamma C1B domain
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 340.43, ALogP 1.73, HBA 5, HBD 2, PSA 69.87, QED 0.75
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1
InChIKey: IIBBFGMVMNZMGA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(-c4ccccc4)ccc23)C1(C)C
InChIKey: YMSCAKAZSHMHCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.58, ALogP 6.6, HBA 3, HBD 0, PSA 31.23, QED 0.44
Compound (SMILES): COC(=O)c1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIKey: JAIPFCNJVNJMDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 397.52, ALogP 4.72, HBA 5, HBD 0, PSA 57.53, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: VXHMITAKWYIILS-FDXPNMITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 942.13, ALogP 2.66, HBA 9, HBD 9, PSA 256.95, QED 0.05
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cn3ncc4ccc(c2c43)N1C
InChIKey: UWDSNDOLVCLEJW-BBRMVZONSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]PDBu from PKCgamma C1B domain
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 326.4, ALogP 1.42, HBA 5, HBD 2, PSA 69.87, QED 0.75
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12
InChIKey: GPGOCTLAUAHUQO-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of His-tagged N-terminal FTO (unknown origin)
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(CN)ccc23)C1(C)C
InChIKey: UDXLKGUOQBNFSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.52, ALogP 4.39, HBA 4, HBD 1, PSA 57.25, QED 0.8
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(C#N)ccc23)C1(C)C
InChIKey: LJZLIPSTUBWUJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 364.49, ALogP 4.8, HBA 4, HBD 0, PSA 55.02, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XHJXRHNUFXHMEV-REAJPLCASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 1079.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: AWLKNBWKVMBAKT-FDXPNMITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 943.11, ALogP 3.08, HBA 10, HBD 8, PSA 254.15, QED 0.05
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(-c4ccccc4)cc23)C1(C)C
InChIKey: AVZZJQBTDOHRFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.58, ALogP 6.6, HBA 3, HBD 0, PSA 31.23, QED 0.44
Compound (SMILES): CC(=O)CCCCC[C@H](NC1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: KQYOQEZNUIXORM-AIBWNMTMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.63, ALogP 4.69, HBA 6, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): CCCCCCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: JNEZPOFKGHMQAC-XSLAGTTESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5 receptor high affinity state by solid phase assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 538.65, ALogP -1.65, HBA 7, HBD 8, PSA 218.84, QED 0.08
Compound (SMILES): COC(=O)c1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: WXNGKWCJSFHFSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.52, ALogP 4.72, HBA 5, HBD 0, PSA 57.53, QED 0.54
Compound (SMILES): COCc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: FRSWCIYESSAJBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 383.53, ALogP 5.08, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccc1
InChIKey: JTROBHIBXSVMKT-ZENJXJHVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 385.84 nM (pChEMBL 6.409999847412109)
Descriptors: MW 446.55, ALogP 2.75, HBA 5, HBD 3, PSA 82.03, QED 0.67
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(CO)cc23)C1(C)C
InChIKey: QCHYCIPXDVXRRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.51, ALogP 4.43, HBA 4, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-RCWTZXSCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5 receptor high affinity state by solid phase assay
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): O=C(OCc1ccccc1)c1cn2c(=O)n(Cc3ccccc3)c(=O)cc2s1
InChIKey: PLBINCOCFGQAJM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.44, ALogP 2.93, HBA 7, HBD 0, PSA 69.78, QED 0.49
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(CN)cc23)C1(C)C
InChIKey: IRTBNEISJSBZBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.52, ALogP 4.39, HBA 4, HBD 1, PSA 57.25, QED 0.8
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(C#N)cc23)C1(C)C
InChIKey: ZZTPACIJHCBASD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 364.49, ALogP 4.8, HBA 4, HBD 0, PSA 55.02, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCBr)cc23)C1(C)C
InChIKey: OGLYPVVVWXXRJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.48, ALogP 6.49, HBA 4, HBD 0, PSA 40.46, QED 0.23
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCO)cc23)C1(C)C
InChIKey: XKZHZNUJAKUQJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.59, ALogP 5.08, HBA 5, HBD 1, PSA 60.69, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHZACAASEFWFDZ-KFIZHRIMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 849.99, ALogP 0.01, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-NAKRPEOUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5 receptor high affinity state by solid phase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc(NS(C)(=O)=O)c23)C1(C)C
InChIKey: IMVPJCWCKUNHSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.6, ALogP 3.21, HBA 6, HBD 1, PSA 80.64, QED 0.66
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2C(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WUPNBGOBZWSAPY-RUPCYPOASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 884.01, ALogP 0.77, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: PHFUCJXOLZAQNH-OTMOLZNZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.75, ALogP 7.66, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(CNS(=O)(=O)c3ccccc3)on2)cc1
InChIKey: GHLQJCUCOQSQFJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.39, ALogP 2.83, HBA 5, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc(N)c23)C1(C)C
InChIKey: XCBYGYHHTWZKKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.51, ALogP 3.42, HBA 5, HBD 1, PSA 60.49, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc2c1c(C(=O)C1C(C)(C)C1(C)C)cn2CCN1CCOCC1
InChIKey: OCDPRZTVUBXJND-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 3.8, HBA 5, HBD 1, PSA 63.57, QED 0.73