lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cncc1C(c1ccc(C#N)cc1)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: WQCSBRZKGIGNTL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 429.53, ALogP 5.22, HBA 5, HBD 0, PSA 68.64, QED 0.45
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cncnc1
InChIKey: CSRYTZCLFTYZLS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 70.96 nM (pChEMBL 7.150000095367432)
Descriptors: MW 331.2, ALogP 4.07, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): Clc1ccc(C(=C2CN=CNC2)c2ccc(Cl)cc2)cc1
InChIKey: IUBVPBBAHSKDPN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 317.22, ALogP 4.43, HBA 2, HBD 1, PSA 24.39, QED 0.87
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)cc(Br)c2ccccc12
InChIKey: KQOHKQXMRPXPAM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.45, ALogP 4.78, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(C)c3)CC2)cc(Br)c2ccccc12
InChIKey: ILVSPFZMTPGFNW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 482.42, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3C)CC2)cc(Br)c2ccccc12
InChIKey: ZIVBQUNYSGOUKO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 482.42, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Cn1cncc1CN(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: KVWMCWMRPHPVTC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 530.46, ALogP 6.69, HBA 4, HBD 0, PSA 65.16, QED 0.29
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)CC2CCCCC2)c1C
InChIKey: XFVRGRHYQOBYLX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 562.69, ALogP 6.34, HBA 7, HBD 1, PSA 118.54, QED 0.25
Compound (SMILES): CC(C)(C)c1snc(O)c1C[C@H](N)C(=O)O
InChIKey: FHWOAQCPEFTDOQ-LURJTMIESA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic glutamate receptor AMPA 1 (GluR1o)
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 244.32, ALogP 1.1, HBA 5, HBD 3, PSA 96.44, QED 0.74
Compound (SMILES): N[C@@H](CC1=CCCCc2onc(O)c21)C(=O)O
InChIKey: HJEPOXZLPHUVFE-ZETCQYMHSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic glutamate receptor AMPA 1 (GluR1o)
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 238.24, ALogP 0.9, HBA 5, HBD 3, PSA 109.58, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1
InChIKey: ZINLARKOVIPOJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 1A receptor in human cloned receptors in HEK 293 cells using [3H]8-OH-DPAT
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.03, ALogP 4.42, HBA 6, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@H]2C1
InChIKey: DVALOPXWVWHIHY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 1A receptor in HEK293 cells, using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 492.07, ALogP 4.96, HBA 6, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): Cc1cccc(N2CCCC(=O)N2)c1
InChIKey: QUZPQHKSCMJQCK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 190.25, ALogP 1.63, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Clc1cccc(CCNc2nc3ccccc3n3cncc23)c1
InChIKey: HMOUKEXHAQHNFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 322.8, ALogP 4.19, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): c1ccc2c(c1)nc(NC1CC1)c1cncn12
InChIKey: JSEDRNQDPWAEJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 224.27, ALogP 2.46, HBA 4, HBD 1, PSA 42.22, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cc3ccccc3o2)cc1
InChIKey: NRHIQVOTOADHAI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.37, ALogP 3.95, HBA 5, HBD 1, PSA 91.12, QED 0.56
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(Cl)cc2)CC1
InChIKey: JHULRWOTZPYWRZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.97, ALogP 5.49, HBA 4, HBD 0, PSA 61.92, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: QVLCAQOXXBVBFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.35, ALogP 3.03, HBA 5, HBD 1, PSA 91.12, QED 0.78
Compound (SMILES): CCc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: UEMFMDKLHCIEME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 429.85, ALogP 4.42, HBA 4, HBD 1, PSA 77.98, QED 0.67
Compound (SMILES): Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: OBKZBCUTXVLFQO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 415.82, ALogP 4.17, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): OC(c1cncnc1)(C1CCCC1)C1CC1
InChIKey: VRSPSLQTXNZHSM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 218.3, ALogP 2.26, HBA 3, HBD 1, PSA 46.01, QED 0.85
Compound (SMILES): CCCCCN(C(=O)c1cccs1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: TZHUWRKXUZDHNI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 589.73, ALogP 6.2, HBA 9, HBD 0, PSA 98.8, QED 0.18
Compound (SMILES): COCCOCCN(C(=O)c1ccccc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: RSEJWJRTJQUANC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 615.69, ALogP 4.61, HBA 10, HBD 0, PSA 117.26, QED 0.18
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4ccccn4)C(=O)c4ccco4)cc3c2=O)cc1
InChIKey: QUDFJDQDHRVREY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 594.64, ALogP 5.14, HBA 10, HBD 0, PSA 124.83, QED 0.24
Compound (SMILES): CCCCNC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(C)=O)C(=O)N12
InChIKey: IFPUOYZVZSPICU-ACRUOGEOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 581.56, ALogP 0.13, HBA 7, HBD 5, PSA 194.68, QED 0.18
Compound (SMILES): CCCNC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(C)=O)C(=O)N12
InChIKey: FIIDBKYVWFNQKJ-UFYCRDLUSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 567.54, ALogP -0.26, HBA 7, HBD 5, PSA 194.68, QED 0.24
Compound (SMILES): CCNC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(C)=O)C(=O)N12
InChIKey: XTEQBWJFOMITGP-FHWLQOOXSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 553.51, ALogP -0.65, HBA 7, HBD 5, PSA 194.68, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@H]3C[C@H](C(=O)O)c4ccccc43)N2C1=O
InChIKey: ZRSSYTCHISOZBJ-LROMGURASA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 685.63, ALogP 0.65, HBA 8, HBD 6, PSA 231.98, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H]3C[C@@H](C(=O)O)c4ccccc43)N2C1=O
InChIKey: ZRSSYTCHISOZBJ-NRWDCXGPSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 685.63, ALogP 0.65, HBA 8, HBD 6, PSA 231.98, QED 0.19
Compound (SMILES): OC(c1ccc(F)cc1)(c1ccc(F)cc1)c1cncnc1
InChIKey: ZXIWEXVCJCBPLE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 529.66 nM (pChEMBL 6.28000020980835)
Descriptors: MW 298.29, ALogP 3.04, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): Cn1cncc1C[C@@H](NCc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: ADDOXKIOPBTSEG-SSEXGKCCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibitory activity against farnesyl transferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 500.61, ALogP 4.36, HBA 6, HBD 1, PSA 97.74, QED 0.41
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2cccc(Br)c2C1
InChIKey: YVEFIJBLZSDDSI-DBNFJDLDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 899.89, ALogP 2.06, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2o1.O=C(O)C(F)(F)F
InChIKey: QFYJREBHHIAAGF-DKTLSSGOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin(FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 661.76, ALogP 3.18, HBA 7, HBD 5, PSA 194.8, QED 0.05
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)c2cc3ccccc3n2C)c1C
InChIKey: AOOKNPITEDSSNB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 595.68, ALogP 6.18, HBA 8, HBD 1, PSA 123.47, QED 0.22
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)Cc2ccccc2)c1C
InChIKey: CJGRNBWHDOSFES-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 556.64, ALogP 5.62, HBA 7, HBD 1, PSA 118.54, QED 0.25
Compound (SMILES): OC(c1cncnc1)(c1cccs1)c1cccs1
InChIKey: JDOOHSDQFZOEPN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 274.37, ALogP 2.88, HBA 5, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4ccccn4)C(=O)c4ccncc4)cc3c2=O)cc1
InChIKey: FLSISKDSSXJVNN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 605.66, ALogP 4.94, HBA 10, HBD 0, PSA 124.58, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(C)=O)C(=O)N12)C(=O)NC
InChIKey: KJBLQNIDTMESRP-UWMFPGJHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 652.64, ALogP -0.5, HBA 8, HBD 6, PSA 223.78, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2csc3ccccc23)cc1
InChIKey: KHTBPJNKFSTZEM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 423.44, ALogP 4.42, HBA 5, HBD 1, PSA 77.98, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)c2ccccc2)c1C
InChIKey: KMOYVJSVLLXFQU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 542.62, ALogP 5.69, HBA 7, HBD 1, PSA 118.54, QED 0.27
Compound (SMILES): CCCc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: QRKZQUVRIYTZSI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.42, ALogP 4.3, HBA 4, HBD 1, PSA 77.98, QED 0.62
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)CC(F)(F)F)c1C
InChIKey: TWNPZFARHUKPBV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 548.54, ALogP 5.33, HBA 7, HBD 1, PSA 118.54, QED 0.32
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2/C=C/c2ccccc2)c1C
InChIKey: UNZAVPNCBSRDCV-OUKQBFOZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 497.58, ALogP 6.58, HBA 6, HBD 1, PSA 98.23, QED 0.25
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1cc(Br)c2ccccc2c1O
InChIKey: KOUYXAYVESBRAY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.37, ALogP 3.86, HBA 4, HBD 2, PSA 55.81, QED 0.62
Compound (SMILES): CCCC1C(=O)N2C=CSC2N(CCC)C1=O
InChIKey: ZCJARWHHTYLYBI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 254.35, ALogP 1.99, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4cccnc4)C(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: QKLNRPZOAWUKDW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 604.67, ALogP 5.54, HBA 9, HBD 0, PSA 111.69, QED 0.22
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4ccccn4)C(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: ACBOMCMCGRRIIN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 604.67, ALogP 5.54, HBA 9, HBD 0, PSA 111.69, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)NC3CCc4ccccc43)N2C1=O
InChIKey: SAZHZYWFOUCQJC-MSMMDESQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 641.62, ALogP 1.02, HBA 7, HBD 5, PSA 194.68, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)Nc3cccc4ccccc34)N2C1=O
InChIKey: NNTWLSYHHZVTFH-QKDODKLFSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 651.61, ALogP 2.01, HBA 7, HBD 5, PSA 194.68, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3)cc2-c2ccc(F)cc2)cc1
InChIKey: AUDIKJKYMGBIIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 470.91, ALogP 4.23, HBA 5, HBD 2, PSA 107.08, QED 0.45
Compound (SMILES): Cc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DGBHRXLUVJFCMS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.38, ALogP 2.5, HBA 4, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nccc2-c2ccc(F)cc2)cc1
InChIKey: YUOCGDSBLSSNGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 2.33, HBA 4, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)ccc2ccccc12
InChIKey: BONDCIXLHQKYHM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.5, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): NC(C(=O)O)c1cc(O)no1
InChIKey: IRJCBFDCFXCWGO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 158.11, ALogP -0.54, HBA 5, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: QWZJQZBFJWDVON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 436.24, ALogP 4.51, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)CC1
InChIKey: QKWMLWIDWFIZHY-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 351.35, ALogP 1.56, HBA 5, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO
InChIKey: NOFOAYPPHIUXJR-APNQCZIXSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha assessed as incorporation of [alpha-32P]dCTP up to 1mM preincubated for 30 mins by whatman DE81 paper binding assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.49, ALogP 2.09, HBA 4, HBD 4, PSA 80.92, QED 0.62
Compound (SMILES): OC(c1ccccc1)(c1cncnc1)c1cccs1
InChIKey: PLFWOOFJYROEPE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 268.34, ALogP 2.82, HBA 4, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): Cc1ccc(C(O)(c2cncnc2)C2CCCCC2)cc1
InChIKey: YGESZCHALQQWDV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 282.39, ALogP 3.6, HBA 3, HBD 1, PSA 46.01, QED 0.94
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3Cl)CC2)cc(Br)c2ccccc12
InChIKey: OSSGYBFCUFQSTI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 502.84, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1cc(Br)c2ccccc2c1
InChIKey: MPSBVAIRNBRYCN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.37, ALogP 4.15, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): CCOc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Br)c2ccccc12
InChIKey: NIWKHEZQCOEGDD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 482.42, ALogP 4.55, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccnc2)cc1
InChIKey: VFPHVBJYKBFMQF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.34, ALogP 2.6, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: TVMQFKKTJYSQOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.37, ALogP 1.42, HBA 5, HBD 2, PSA 121.07, QED 0.73
Compound (SMILES): COC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: PKWCCVDFVVBIGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.38, ALogP 2.11, HBA 6, HBD 1, PSA 104.28, QED 0.7
Compound (SMILES): CCC1C(=O)N(CC(C)C)C2Sc3ccccc3N2C1=O
InChIKey: QRRDXYLTRSOOEM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 304.42, ALogP 2.93, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)c2cncnc2)cc1
InChIKey: FOQIAMHLCXUKND-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 315.2, ALogP 4.96, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)c1cncnc1
InChIKey: PJYRZTDRBOVVTN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 262.31, ALogP 2.76, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): COc1ccc(C(O)(c2cncnc2)c2ccc(C)c(C)c2)cc1C
InChIKey: MDUBKATZDOTXNA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1399.59 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.42, ALogP 3.69, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)CCc2ccccc21
InChIKey: OWFGMURBYHPNJK-SDNWHVSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry assay
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 268.74, ALogP 4.55, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): COC(=O)c1ccc(CN(C(=O)c2ccccc2)c2ccc3ncn(Cc4ccc(-c5ccccc5-c5nnnn5C)cc4)c(=O)c3c2)cc1
InChIKey: FSHLHARKLSDZEH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 661.72, ALogP 5.94, HBA 10, HBD 0, PSA 125.1, QED 0.17
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4ccc(O)cc4)C(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: ADFOXNCBBGJEFZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 619.69, ALogP 5.85, HBA 9, HBD 1, PSA 119.03, QED 0.23
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(CC(=O)c4ccco4)C(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: PWPRVHILSMCPLW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 621.66, ALogP 5.43, HBA 10, HBD 0, PSA 129.01, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: NUNBRHVOPFWRRG-LJXGPVSSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]- DAGO from opioid receptor mu in rat brain membrane
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@]1(N)CCc2cc(O)ccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: CGXNXLAZEVZEJK-JQESVBDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinities against Opioid receptor delta 1 of rat brain using [3H]p-Cl-Phe4-DPDPE as radioligand.
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCc1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: HZWRXQPRPXDZQL-NSPIFIKESA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 331.36, ALogP 3.76, HBA 2, HBD 2, PSA 63.32, QED 0.85
Compound (SMILES): NC(C/C=C(\c1ccc2ccccc2c1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
InChIKey: KHBPXJDDMDEKQT-WWIHJBQESA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 353.37, ALogP 4.35, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): CC(C)c1ccc(/C(=C\C[C@H](N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: LVXOGLBFCLZVBY-GIXOGKNWSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 345.39, ALogP 4.32, HBA 2, HBD 2, PSA 63.32, QED 0.82
Compound (SMILES): NC(C/C=C(\c1ccccc1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
InChIKey: NLDOUCRZUCWEEN-FNXZNAJJSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 303.31, ALogP 3.2, HBA 2, HBD 2, PSA 63.32, QED 0.89
Compound (SMILES): O=C(N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: FZJKKJISIIXCAF-UIOOFZCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in CHO Cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.53, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): S=C(Nc1ccccc1)N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: DVDRYWOHNCAVBU-UIOOFZCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in CHO Cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.62, ALogP 5.27, HBA 2, HBD 2, PSA 27.3, QED 0.54
Compound (SMILES): O=C(O[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JMCHMBYLNMYYFC-UIOOFZCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in CHO Cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.52, ALogP 5.14, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): c1ccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: ZNUJWZLCROWJAJ-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 383.54, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)NCC(C)(C)C)N2C1=O
InChIKey: GYJGKSXLFCKDHP-ACRUOGEOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 595.59, ALogP 0.38, HBA 7, HBD 5, PSA 194.68, QED 0.25
Compound (SMILES): CC[C@@H](C)CNC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(C)=O)C(=O)N12
InChIKey: SYDLBIZKWQCNRO-SEPFQZFQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 595.59, ALogP 0.38, HBA 7, HBD 5, PSA 194.68, QED 0.22
Compound (SMILES): CCCCCNC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(C)=O)C(=O)N12
InChIKey: TZRGIFZYVSBSHA-FKBYEOEOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 595.59, ALogP 0.52, HBA 7, HBD 5, PSA 194.68, QED 0.17
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccccc2)cc1.[Na+]
InChIKey: ARTMCBICQGWUCB-UWRQUICRSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.41, ALogP 4.04, HBA 2, HBD 2, PSA 63.32, QED 0.85
Compound (SMILES): CCc1ccc(/C(=C\C[C@H](N)C(=O)[O-])c2ccc(F)cc2F)cc1CC.[Na+]
InChIKey: BMYVNYCMELICFK-MOGPUMLJSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 359.42, ALogP 4.32, HBA 2, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): CCc1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1CC.[Na+]
InChIKey: BMYVNYCMELICFK-WWIHJBQESA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 359.42, ALogP 4.32, HBA 2, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccccc2)Cc2ccccc21
InChIKey: ITHXOKQJEXLMKO-GXDHUFHOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 220.27, ALogP 3.51, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@]1(N)CCc2cc(O)ccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: CGXNXLAZEVZEJK-VFGMNGPMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinities against Opioid receptor delta 1 of rat brain using [3H]p-Cl-Phe4-DPDPE as radioligand.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCN(C(=O)c1ccc(F)cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: GYASOWYJAOSJFP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 573.63, ALogP 5.5, HBA 8, HBD 0, PSA 98.8, QED 0.24
Compound (SMILES): CCCCCN(C(=O)c1ccc([S+](C)[O-])cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: AKFWPKUOGSKYLT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 645.79, ALogP 5.88, HBA 9, HBD 0, PSA 121.86, QED 0.13
Compound (SMILES): Clc1cccc(Cl)c1Nc1nc2ccccc2n2cncc12
InChIKey: JNYLGLSHFBYKCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 329.19, ALogP 4.93, HBA 4, HBD 1, PSA 42.22, QED 0.57
Compound (SMILES): Brc1cccc(Br)c1Nc1nc2ccccc2n2cncc12
InChIKey: KJELRAXBPNVDBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.09, ALogP 5.15, HBA 4, HBD 1, PSA 42.22, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CO)cc2)cc1
InChIKey: ICRSYPPLGADZKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 93300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 397.38, ALogP 2.7, HBA 5, HBD 2, PSA 98.21, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DVWHCFFOQZQHTQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 410.42, ALogP 3.27, HBA 5, HBD 1, PSA 81.22, QED 0.72
Compound (SMILES): N[C@@H](C/C=C(\c1ccc2ccccc2c1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
InChIKey: KHBPXJDDMDEKQT-MOGPUMLJSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 353.37, ALogP 4.35, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): NC(C/C=C(\c1cccc(-c2ccccc2)c1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
InChIKey: JWPUCSSGUKZUQZ-YLFUTEQJSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 379.41, ALogP 4.87, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): O=C(O)CCCC[C@@H]1SCC2C1N(Cc1cccc(Br)c1)C(=O)N2Cc1cccc(Br)c1
InChIKey: NDLRMDXVGOEAPH-QKDPSFTKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease enzyme.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 582.36, ALogP 6.15, HBA 3, HBD 1, PSA 60.85, QED 0.29
Compound (SMILES): O=C(O)CCc1cccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: GLGCGDNKOCLHIH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of human TP receptor expressed in QBI-HEK 293A cells assessed as IP3 metabolite level after 1 hr by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 393.89, ALogP 3.19, HBA 3, HBD 2, PSA 83.47, QED 0.79
Compound (SMILES): CC(O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)O)c3)C3C2CS[C@H]3CCCCCO)c1
InChIKey: YAVVBUPIJGQGPK-JNGAMRDOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease enzyme.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 498.69, ALogP 4.64, HBA 5, HBD 3, PSA 84.24, QED 0.31
Compound (SMILES): CC(O)C(N)C(=O)O
InChIKey: AYFVYJQAPQTCCC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): CCCCCN(C(=O)c1ccccc1OC)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: INEYSTJLYVRRLJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 613.72, ALogP 6.15, HBA 9, HBD 0, PSA 108.03, QED 0.16
Compound (SMILES): CCCCN(C(=O)c1ccc(O)cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: AGAKGDNXFKHLQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 585.67, ALogP 5.45, HBA 9, HBD 1, PSA 119.03, QED 0.24
Compound (SMILES): Fc1cccc(F)c1Nc1nc2ccccc2n2cncc12
InChIKey: FUZJGAPDXJCDCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 296.28, ALogP 3.9, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): Fc1cccc(Nc2nc3ccccc3n3cncc23)c1
InChIKey: QSIBLIDMYWVSFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 278.29, ALogP 3.77, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1O
InChIKey: WHUIENZXNGAHQI-GKZDNZBASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.87, ALogP 5.26, HBA 4, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: BPZBEIHSHWNWTE-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.53, ALogP 4.59, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(CCCC[C@@H]1SCC2C1N(Cc1cccc(Br)c1)C(=O)N2Cc1cccc(Br)c1)OCc1cccc(Br)c1
InChIKey: SAVACZFYSMTPOB-JWAPEYQUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease enzyme.
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 751.38, ALogP 8.57, HBA 4, HBD 0, PSA 49.85, QED 0.11
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: LVACOVVOTCZAIW-JVVMDBNWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 770.9, ALogP -0.69, HBA 8, HBD 10, PSA 297.46, QED 0.03