lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cc(F)cc(F)c3)C3CC3)c(=O)c2=O)c1O
InChIKey: YRIRIKSPUSIVKI-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 441.43, ALogP 3.28, HBA 6, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: DXBQPSXDZNXQGA-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.43, ALogP 4.15, HBA 6, HBD 3, PSA 98.74, QED 0.27
Compound (SMILES): CC(C)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: ALECVXATYUKGSG-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 493.46, ALogP 4.4, HBA 6, HBD 3, PSA 98.74, QED 0.26
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)cc(C(F)(F)F)c1
InChIKey: UHZCIPYCPVDQCJ-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 475.47, ALogP 4.32, HBA 6, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): Cc1cc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)cc(C(F)(F)F)c1
InChIKey: ZJLFQXYLVPMCDG-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 489.49, ALogP 4.57, HBA 6, HBD 3, PSA 98.74, QED 0.33
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)cc(F)c1
InChIKey: DGSTVEUFOUOBHT-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 425.46, ALogP 3.44, HBA 6, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): Cc1cc(F)cc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)c1
InChIKey: HCIWYJBNOIJKCC-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 439.49, ALogP 3.69, HBA 6, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)cc(C#N)c1
InChIKey: BPLMGFVUJVLECU-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 432.48, ALogP 3.18, HBA 7, HBD 3, PSA 122.53, QED 0.39
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(C#N)c1
InChIKey: QFSLICNALFVZTG-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 436.44, ALogP 3.01, HBA 7, HBD 3, PSA 122.53, QED 0.38
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: ILEJORXRDPNPIM-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.44, ALogP 3, HBA 6, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccc(F)c1
InChIKey: DRBFDAYBUUMUHY-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.43, ALogP 3.14, HBA 6, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: DNCAZYRLRMTVSF-JTQLQIEISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.2, ALogP 0.64, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): NC(C(=O)O)(C1CC(C(=O)O)C1)C1c2ccccc2Sc2ccccc21
InChIKey: CGCILUGPSJODKY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGlu1 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.44, ALogP 3.18, HBA 4, HBD 3, PSA 100.62, QED 0.77
Compound (SMILES): C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc3ccccc3c2)C1
InChIKey: CVIRWLJKDBYYOG-MJGOQNOKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGlu1 receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 278.35, ALogP 3.89, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): Cc1c(C2=CCC(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1F
InChIKey: UGYUKHCPVLGRRG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGlu1 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 357.43, ALogP 3.16, HBA 5, HBD 0, PSA 63.91, QED 0.79
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(OC)cc23)cc1
InChIKey: XPJOMFBGKIABQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGlu1 receptor
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 281.32, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)sc2nc3ccc(N)cc3n12
InChIKey: VWOMTTIMBHBPBI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGlu1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.44, ALogP 3.5, HBA 5, HBD 2, PSA 72.42, QED 0.71
Compound (SMILES): Cc1nc2cc(C(C)C)c(-c3ccc(Cl)c(OCC4CC4)c3)cc2c(=O)[nH]1
InChIKey: JERXWDBVRYWKDD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.89, ALogP 5.46, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: JFRYYGVYCWYIDQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as blockade of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.33, ALogP 3.87, HBA 4, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2ncccc2Cl)CCN1c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIKey: ABWOTHSYSVRTCD-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 383.93, ALogP 4.62, HBA 4, HBD 1, PSA 48.05, QED 0.7
Compound (SMILES): Cc1cccnc1N1CCN(c2nc3ccc(C(C)(C)C)cc3[nH]2)[C@H](C)C1
InChIKey: UUIISAMAMAOUDS-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 363.51, ALogP 4.28, HBA 4, HBD 1, PSA 48.05, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIKey: TYXYMIGPNNOUKK-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 417.48, ALogP 4.99, HBA 4, HBD 1, PSA 48.05, QED 0.64
Compound (SMILES): CCN(CCCN(C)C)CCN1CCN(Cc2cccc3ccccc23)C1=C(C#N)C#N
InChIKey: YJCGJSSCXUXQOQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat striatal membrane
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 430.6, ALogP 3.49, HBA 6, HBD 0, PSA 60.54, QED 0.54
Compound (SMILES): N#CC(C#N)=C1N(CCCN2CCCCC2)CCN1Cc1cccc2ccccc12
InChIKey: SHRSGQGHSIIIOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat striatal membrane
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 399.54, ALogP 4.09, HBA 5, HBD 0, PSA 57.3, QED 0.68
Compound (SMILES): N#CC(C#N)=C1N(CCN2CCCCC2)CCN1CCN1CCCCC1
InChIKey: SYKKKUJXCSTHEJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat striatal membrane
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 356.52, ALogP 1.83, HBA 6, HBD 0, PSA 60.54, QED 0.68
Compound (SMILES): N#CC(C#N)=C1N(CCCN2CCCCC2)CCN1CCN1CCCCC1
InChIKey: LDPQSPZEXBLIKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat striatal membrane
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 370.55, ALogP 2.22, HBA 6, HBD 0, PSA 60.54, QED 0.64
Compound (SMILES): N#CC(C#N)=C1N(CCCCN2CCCCC2)CCN1CCN1CCCCC1
InChIKey: JUQMYGBMXZMRHX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat striatal membrane
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 384.57, ALogP 2.61, HBA 6, HBD 0, PSA 60.54, QED 0.47
Compound (SMILES): N#CC(C#N)=C1N(CCCN2CCCCC2)CCN1CCCN1CCCCC1
InChIKey: PZBOEBLXMXAJNX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat striatal membrane
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 384.57, ALogP 2.61, HBA 6, HBD 0, PSA 60.54, QED 0.6
Compound (SMILES): N#CC(C#N)=C1N(CCCCN2CCCCC2)CCN1CCCN1CCCCC1
InChIKey: COOASCUEVDEWSX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 398.6, ALogP 3, HBA 6, HBD 0, PSA 60.54, QED 0.44
Compound (SMILES): N#CC(C#N)=C1N(CCCCN2CCCCC2)CCN1CCCCN1CCCCC1
InChIKey: CZGMBUJTYUNBDO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 412.63, ALogP 3.39, HBA 6, HBD 0, PSA 60.54, QED 0.4
Compound (SMILES): CC1CCCN1CCN1CCN(CCN2CCCCC2)C1=C(C#N)C#N
InChIKey: BQWBRQKHFWLAJX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat striatal membrane
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 356.52, ALogP 1.83, HBA 6, HBD 0, PSA 60.54, QED 0.68
Compound (SMILES): CC1CCCN1CCN1CCN(CCN2CCCC2C)C1=C(C#N)C#N
InChIKey: HLHVJNKYUMTXDA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat striatal membrane
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 356.52, ALogP 1.83, HBA 6, HBD 0, PSA 60.54, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCN1CCN(CCN2CCC[C@H]2C)C1=C(C#N)C#N
InChIKey: HLHVJNKYUMTXDA-QZTJIDSGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat striatal membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 356.52, ALogP 1.83, HBA 6, HBD 0, PSA 60.54, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCN1CCN(CCN2CCC[C@@H]2C)C1=C(C#N)C#N
InChIKey: HLHVJNKYUMTXDA-HDICACEKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat striatal membrane
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 356.52, ALogP 1.83, HBA 6, HBD 0, PSA 60.54, QED 0.68
Compound (SMILES): C[C@H]1CCCN1CCN1CCN(CCN2CCC[C@@H]2C)C1=C(C#N)C#N
InChIKey: HLHVJNKYUMTXDA-ROUUACIJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat striatal membrane
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 356.52, ALogP 1.83, HBA 6, HBD 0, PSA 60.54, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1
InChIKey: GDGUOCFTHNGPBK-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 268.65, ALogP 3.27, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(Oc2cccnc2)c1
InChIKey: OJACUCXUGGOJND-PCUGXKRQSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential by whole-cell patch clamp assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 362.4, ALogP 4.9, HBA 3, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): NCC1(Cc2nnn[nH]2)CCCCC1
InChIKey: OHNKRFQIDUFFNJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from alpha-2delta calcium channel in pig brain membrane
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 195.27, ALogP 0.65, HBA 4, HBD 2, PSA 80.48, QED 0.74
Compound (SMILES): CCN(CCCCCC(=O)N1CCC(C2CCN(C(=O)CCCCCN(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC
InChIKey: ZKOHODJSCICEFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 691.01, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.13
Compound (SMILES): CCN(CCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIKey: DQFITZQWLBZWPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 706.97, ALogP 9.41, HBA 6, HBD 2, PSA 83.14, QED 0.07
Compound (SMILES): COc1ccc2c(c1)c(CCOC(=O)c1ccc(Cl)cc1)c(C)n2Cc1ccc(Br)cc1
InChIKey: CAEBFYCJQYXHGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 512.83, ALogP 6.82, HBA 4, HBD 0, PSA 40.46, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)c1ccc(Cl)cc1)c(C)n2Cc1ccc(Br)cc1
InChIKey: MQQQZZQXRFMAFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.85, ALogP 6.4, HBA 3, HBD 1, PSA 43.26, QED 0.31
Compound (SMILES): C/C(=N/OCc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)O
InChIKey: QEUVZONAQNSVKR-JMIUGGIZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.21, ALogP 4.71, HBA 4, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
InChIKey: KHPKQFYUPIUARC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.73, ALogP 4.16, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CCOc1cccc(OCC)c1-c1ccc(C(C)C(=O)O)cc1F
InChIKey: TZOMOHQHOGZCPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 332.37, ALogP 4.48, HBA 3, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): c1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4
InChIKey: VZTUKBKUWSHDFM-CYBMUJFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.31, ALogP 2.83, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): COc1c2c3c(c4c1OCO4)-c1ccccc1C[C@H]3NCC2
InChIKey: TYZKUSBTFHNPMV-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 295.34, ALogP 2.83, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): Oc1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4
InChIKey: LTSPCGWFQLHECP-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 281.31, ALogP 2.53, HBA 4, HBD 2, PSA 50.72, QED 0.78
Compound (SMILES): COc1c(O)c2c3c(c1OC)CCN(C)C3Cc1ccccc1-2
InChIKey: BIIHCZLUQVXIQY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 311.38, ALogP 3.16, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): COc1cccc2c1-c1c3c(cc4c1C(C2)N(C)CC4)OCO3
InChIKey: SKQCMMAAFNFEPY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.18, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1cc2c3c(c1OC)-c1c(ccc(O)c1O)CC3N(C)CC2
InChIKey: FNHRMNVLZGCBIE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.83
Compound (SMILES): COc1c(O)c2c3c(nccc3c1OC)C(C)(C)c1cc(O)ccc1-2
InChIKey: CUEIWVZJOPCMPT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 337.38, ALogP 3.97, HBA 5, HBD 2, PSA 71.81, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(O)cc3c1[C@H](C2)N(C)CC3
InChIKey: OUTYMWDDJORZOH-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CN1CCc2cc3c(c4c2C1Cc1cccc(O)c1-4)OCO3
InChIKey: IKMXUUHNYQWZBC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 295.34, ALogP 2.87, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): COc1ccccc1CNCCCNCCCNCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIKey: NLCQQMLZYJKGLV-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 577.8, ALogP 5.26, HBA 6, HBD 5, PSA 101.24, QED 0.05
Compound (SMILES): CCCN1CCc2cc(SC)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XVYZJYSSEQUGFX-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 341.48, ALogP 4.35, HBA 4, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): CN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: HQCQVUAWYQYIHX-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 343.43, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.68
Compound (SMILES): CCCN1CCc2cc(F)cc3c2[C@H]1Cc1cccc(OC=O)c1-3
InChIKey: XSLIKTVGDRTDPM-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.38, ALogP 3.89, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(C)=O)c1-3
InChIKey: DDXVSTOHMBOXGN-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]SCH23390 from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 4.14, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: JGCVBGVDWQJTDF-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]SCH23390 from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 5.31, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: PVYSPGIMGUUTAL-DIPNUNPCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 601.96, ALogP 11.95, HBA 3, HBD 0, PSA 29.54, QED 0.07
Compound (SMILES): C#CCN[C@@H]1CCc2cc(Cl)c(OC(=O)N(C)CCC)cc21
InChIKey: WOQRKVSECROGOP-OAHLLOKOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 320.82, ALogP 3.39, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21
InChIKey: LHXOCOHMBFOVJS-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as H2O2 production by Amplex Red reagent-based assay
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CCc3ccccc3F)cc(-c3nccs3)n2)o1
InChIKey: OECFCZUHCVYOCI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at adenosine A2A receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.46, ALogP 4.88, HBA 6, HBD 1, PSA 80.91, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)COc3ccccc3F)cc(-c3nccs3)n2)o1
InChIKey: OUSRTLFULTUCSU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 410.43, ALogP 4.33, HBA 7, HBD 1, PSA 90.14, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)COc3ccccc3)cc(-c3nccs3)n2)o1
InChIKey: AIBOKCZKYWCPKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 392.44, ALogP 4.19, HBA 7, HBD 1, PSA 90.14, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)COc3cccc(F)c3)cc(-c3nccs3)n2)o1
InChIKey: RAECGVDQYJTWQW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.43, ALogP 4.33, HBA 7, HBD 1, PSA 90.14, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)COc3ccc(F)cc3)cc(-c3nccs3)n2)o1
InChIKey: CLEOXYQMBIUOPG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.43, ALogP 4.33, HBA 7, HBD 1, PSA 90.14, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)COc3cccc(C#N)c3)cc(-c3nccs3)n2)o1
InChIKey: BTRDGDNHKGWPRJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 417.45, ALogP 4.06, HBA 8, HBD 1, PSA 113.93, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)COc3cccc(Cl)c3)cc(-c3nccs3)n2)o1
InChIKey: AGJUEHKKCLPMSY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.89, ALogP 4.84, HBA 7, HBD 1, PSA 90.14, QED 0.47
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(I)c(O)c(OC)c3-2)CCN1C
InChIKey: YCBIBKGMUXWRRT-LBPRGKRZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.28, ALogP 3.47, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc(-c3nccs3)nc(-c3ccc(C)o3)n2)cc1
InChIKey: WLQRARSNWWFZFK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 406.47, ALogP 4.49, HBA 7, HBD 1, PSA 90.14, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)c(Br)c3c1[C@H](C2)N(C)CC3
InChIKey: UBIRBSHOBFFLDX-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 434.33, ALogP 4.24, HBA 5, HBD 0, PSA 40.16, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(F)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: OJFQBKZROTVGHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 421.43, ALogP 4, HBA 7, HBD 1, PSA 95.07, QED 0.51
Compound (SMILES): C#CCN1CCN(Cc2ccnc3c(O)cccc23)CC1
InChIKey: HRUPXSFFRGFAGL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 281.36, ALogP 1.69, HBA 4, HBD 1, PSA 39.6, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)c(I)c3c1[C@H](C2)N(C)CC3
InChIKey: VORDXXSSORDUOI-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 481.33, ALogP 4.08, HBA 5, HBD 0, PSA 40.16, QED 0.62
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(C#N)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IMNOAYWUEQMUEH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.45, ALogP 3.74, HBA 8, HBD 1, PSA 118.86, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(O)c(Br)c3c1[C@H](C2)N(C)CC3
InChIKey: OVHSYOZHNXMGQC-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.3, ALogP 3.93, HBA 5, HBD 1, PSA 51.16, QED 0.82
Compound (SMILES): O=C(COc1cccc(F)c1)Nc1cc(-c2nccs2)nc(-c2ccccn2)n1
InChIKey: QBFLDEDJGUPRBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 407.43, ALogP 3.82, HBA 7, HBD 1, PSA 89.89, QED 0.52
Compound (SMILES): C#CCN(C)Cc1ccnc2c(O)cccc12
InChIKey: KFOAJSBPMTZFPO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 226.28, ALogP 2.01, HBA 3, HBD 1, PSA 36.36, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(O)c(I)c3c1[C@H](C2)N(C)CC3
InChIKey: BJVUGLIHJZKICR-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.3, ALogP 3.77, HBA 5, HBD 1, PSA 51.16, QED 0.7
Compound (SMILES): N#Cc1cccc(OCC(=O)Nc2cc(-c3nccs3)nc(-c3ccccn3)n2)c1
InChIKey: GYOCQXVVGOKQNM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 414.45, ALogP 3.55, HBA 8, HBD 1, PSA 113.68, QED 0.51
Compound (SMILES): C#CCNCc1ccnc2c(O)cccc12
InChIKey: LMUABKDFRGUGMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 212.25, ALogP 1.66, HBA 3, HBD 2, PSA 45.15, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IGEDPAQDLDJKOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 460.54, ALogP 3.93, HBA 8, HBD 1, PSA 98.31, QED 0.43
Compound (SMILES): CCNCc1cccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c1
InChIKey: JBRWEJMXORBYNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 460.54, ALogP 3.97, HBA 8, HBD 2, PSA 107.1, QED 0.39
Compound (SMILES): CN1CCc2ccc3c4c2[C@@]1(C)Cc1cccc(c1-4)C3
InChIKey: AHBOSRZKKHTKEU-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 261.37, ALogP 3.52, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CCN(C)Cc1cccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c1
InChIKey: DIUIGJUQYDIXDX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 474.57, ALogP 4.32, HBA 8, HBD 1, PSA 98.31, QED 0.39
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN4CCOCC4)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IAGBEEXFLABXGI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 502.58, ALogP 3.7, HBA 9, HBD 1, PSA 107.54, QED 0.39
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: RFVFHMYNJHWNDI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 432.48, ALogP 3.32, HBA 8, HBD 2, PSA 121.09, QED 0.46
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cc(F)cc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: XHZNAIPWEJMXIP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 478.53, ALogP 4.07, HBA 8, HBD 1, PSA 98.31, QED 0.41
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cc(F)cc(CN4CCCC4)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: ZLNPFHQZLBUZIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 504.57, ALogP 4.6, HBA 8, HBD 1, PSA 98.31, QED 0.37
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cc(F)cc(CN4CCOCC4)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: UAMWVBDBNFYGKK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 520.57, ALogP 3.84, HBA 9, HBD 1, PSA 107.54, QED 0.37
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CCN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: BIBQUPCUOFIXEG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 474.57, ALogP 3.97, HBA 8, HBD 1, PSA 98.31, QED 0.39
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CCN4CCOCC4)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: FLJKEYOWOUCFNJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 516.6, ALogP 3.74, HBA 9, HBD 1, PSA 107.54, QED 0.36
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3ccccc3CN(C)C)nc(-c3ccc(C)o3)n2)n1
InChIKey: XDIDHYHAQWZUJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 460.54, ALogP 3.93, HBA 8, HBD 1, PSA 98.31, QED 0.43
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c(CN(C)C)c1
InChIKey: JRSBOEXRHWTTLU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 474.57, ALogP 4.24, HBA 8, HBD 1, PSA 98.31, QED 0.41
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c(CN(C)C)c1
InChIKey: DDKRPWSDORFUBF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.56, ALogP 3.94, HBA 9, HBD 1, PSA 107.54, QED 0.38
Compound (SMILES): COc1cccc(CN(C)C)c1OCC(=O)Nc1cc(-n2nc(C)cc2C)nc(-c2ccc(C)o2)n1
InChIKey: VXQXNOLFVCYRIO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 490.56, ALogP 3.94, HBA 9, HBD 1, PSA 107.54, QED 0.38
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3ccccc3CCN3CCOCC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: NJNUNXVUFLFRNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 516.6, ALogP 3.74, HBA 9, HBD 1, PSA 107.54, QED 0.36
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3ccc(CN(C)C)cc3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IPVNHQWAYBEVDL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 460.54, ALogP 3.93, HBA 8, HBD 1, PSA 98.31, QED 0.43
Compound (SMILES): COc1cc(CN(C)C)ccc1OCC(=O)Nc1cc(-n2nc(C)cc2C)nc(-c2ccc(C)o2)n1
InChIKey: VDDMGPIPCZFWJX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 490.56, ALogP 3.94, HBA 9, HBD 1, PSA 107.54, QED 0.38
Compound (SMILES): COc1cc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)ccc1CN(C)C
InChIKey: GIBQHQPXEUZCCB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 490.56, ALogP 3.94, HBA 9, HBD 1, PSA 107.54, QED 0.38
Compound (SMILES): CN1CCc2ccc3[nH]c(=O)c4cccc5c4c3c2[C@H]1C5
InChIKey: GTFWUPYRBYXCRC-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: In vitro binding affinity towards cloned rat 5-hydroxytryptamine 7 receptor using [3H]5-HT as radioligand
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 276.34, ALogP 2.77, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): Cc1cc(C)nc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)n1
InChIKey: VWYLETALEOIPPS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 433.47, ALogP 3.27, HBA 9, HBD 1, PSA 120.85, QED 0.49
Compound (SMILES): CN1CCc2ccc3c(=O)[nH]c4cccc5c4c3c2[C@H]1C5
InChIKey: DTLGJDYEVFKDLJ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: In vitro binding affinity towards cloned rat 5-hydroxytryptamine 7 receptor using [3H]5-HT as radioligand
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 276.34, ALogP 2.77, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): Cc1cc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc(C)n1
InChIKey: HZUKSEBFKWBMBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 432.48, ALogP 3.88, HBA 8, HBD 1, PSA 107.96, QED 0.49
Compound (SMILES): CN1CCc2cc(O)cc3c2C1Cc1ccccc1C3
InChIKey: DZTLMFHPOVENDL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 265.36, ALogP 3.07, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCN1CCc2cc(O)cc3c2C1Cc1ccccc1C3
InChIKey: XNGLEHIRBWHLJU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.38, ALogP 3.46, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCN1CCc2cc(O)cc3c2C1Cc1ccccc1C3
InChIKey: KMEPUUUVCKDMTI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 293.41, ALogP 3.85, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Oc1cc2c3c(c1)Cc1ccccc1CC3NCC2
InChIKey: ZCATUTKNMGBMKU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 251.33, ALogP 2.73, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): COc1cc2c3c(c1)Cc1ccccc1CC3N(C)CC2
InChIKey: DPVDARXFSLMHTA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 279.38, ALogP 3.37, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCN1CCc2cc(OC)cc3c2C1Cc1ccccc1C3
InChIKey: CCZKGWXXNVIVTK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 293.41, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2C1Cc1ccccc1C3
InChIKey: TZROCAJLBPLZRY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 307.44, ALogP 4.15, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1cc2c3c(c1)Cc1ccccc1CC3NCC2
InChIKey: UPQALQKAFGLXPY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.36, ALogP 3.03, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1C3
InChIKey: RGAYRBZKAXNILT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 281.36, ALogP 2.77, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CCN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1C3
InChIKey: CUNRTIQBXJTHDC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 295.38, ALogP 3.16, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CCCN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1C3
InChIKey: DOVBELPPXZSOPX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.41, ALogP 3.55, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Oc1cc2c3c(c1O)Cc1ccccc1CC3NCC2
InChIKey: SVRDMCXMTWERHI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 267.33, ALogP 2.43, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): COc1cc2c3c(c1OC)Cc1ccccc1CC3N(C)CC2
InChIKey: ATYFXYUBZIBMKL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 309.41, ALogP 3.38, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cc2c3c(c1OC)Cc1ccccc1CC3N(Cc1ccccc1)CC2
InChIKey: JFSITZSZKVIEHK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 385.51, ALogP 4.95, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): CCCN1CCc2cc(OC)c(OC)c3c2C1Cc1ccccc1C3
InChIKey: NKKUZNDFNOKSJF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 337.46, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1cc2c3c(c1OC)Cc1ccccc1CC3NCC2
InChIKey: JNAQRWLPUGNYTB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 295.38, ALogP 3.04, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): C=C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIKey: VLCGYUMYXVRSKX-NCZFFCEISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant farnesyltransferase (mFTase) in scintillation proximity assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 394.34, ALogP 4.8, HBA 4, HBD 3, PSA 113.29, QED 0.25
Compound (SMILES): C=C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: LCLOQXIAVGWVEU-RFRQLJORSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant farnesyltransferase (mFTase) in scintillation proximity assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 462.46, ALogP 6.52, HBA 4, HBD 3, PSA 113.29, QED 0.14
Compound (SMILES): C=CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: XXIULZBGQZCKHZ-NJFMWZAGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant farnesyltransferase (mFTase) in scintillation proximity assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 476.49, ALogP 6.91, HBA 4, HBD 3, PSA 113.29, QED 0.16