lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc21
InChIKey: INGXCNVWWKKWOO-LJQANCHMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity against human Vasopressin V2 receptor expressed in HeLa cells was determined
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 454.01, ALogP 5.38, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CCc1cc(NCc2nc3c(OC)cccc3o2)c(O)nc1C
InChIKey: JHOYPXHAYKICQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 313.36, ALogP 3.42, HBA 6, HBD 2, PSA 80.41, QED 0.75
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCC(c3ccccc3)CC2)c1
InChIKey: PJRQMRHTTDMHGX-UUDCSCGESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 574.72, ALogP 5.89, HBA 7, HBD 3, PSA 112.49, QED 0.19
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)c1
InChIKey: YCCITMOQBVGYFE-UUDCSCGESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 605.74, ALogP 4.84, HBA 9, HBD 3, PSA 124.96, QED 0.19
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCN(c3ccc(C)cc3)CC2)c1
InChIKey: SMJLNIGKMMYLNJ-UUDCSCGESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 589.74, ALogP 5.14, HBA 8, HBD 3, PSA 115.73, QED 0.2
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: NDHCIVDQMADVBJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I](BH)-CCK-8 binding to cholecystokinin type A receptor in rat pancreatic acini; Inactive
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.48, ALogP 2.25, HBA 6, HBD 3, PSA 141.88, QED 0.42
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCS(=O)(=O)CC1
InChIKey: LJEDLWDKKPCLSE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 565.66, ALogP 1.97, HBA 10, HBD 1, PSA 140.99, QED 0.45
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3ccnn3)ccc12
InChIKey: WQYZLVLXRMCDBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 388.48, ALogP 3.99, HBA 7, HBD 0, PSA 77.97, QED 0.32
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3cncn3)ccc12
InChIKey: QMYIPNLWNUVDLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.48, ALogP 3.99, HBA 7, HBD 0, PSA 77.97, QED 0.32
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3cccn3)ccc12
InChIKey: CVWJETXAKUXGNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 387.49, ALogP 4.6, HBA 6, HBD 0, PSA 65.08, QED 0.31
Compound (SMILES): CCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: STLYVHJSLUNUAD-GUDVDZBRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 1 enriched rat brain microsome preparation.
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 360.54, ALogP 5.57, HBA 3, HBD 2, PSA 49.69, QED 0.63
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NC1CCCCCCC1
InChIKey: QHKWOTFRZJWVNH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 394.9, ALogP 3.53, HBA 3, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NC1CCCCCC1
InChIKey: HKEMPECXDJVBST-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 80300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 380.87, ALogP 3.14, HBA 3, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): CCCCC(CC)CNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: ACLQSJUIELMEPI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 396.92, ALogP 3.64, HBA 3, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): CCC(CC)(CC)CCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: BKLLKPJWIZCXKY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.94, ALogP 4.03, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1ccnn1
InChIKey: LOTPDBQLRIRHPY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 499.54, ALogP 2.53, HBA 10, HBD 1, PSA 134.32, QED 0.41
Compound (SMILES): CCCCCCN1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: YWZUYEWFBPKKSJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 399.51, ALogP 1.46, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: FSZXSLLSWUIASA-MOHRDBLISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y1 receptor on SK-N-MC human neuroblastoma cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 4267.74
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCCCC4)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: PRIYYGPQKYVTFA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 527.39, ALogP 3.34, HBA 8, HBD 3, PSA 143.38, QED 0.45
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: DNSUFPJFKSCBRT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of isolated human BuChE
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 446.5, ALogP 4.57, HBA 6, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCCN2CCC(c3ccccc3OC)CC2)c1
InChIKey: UOCGAYIFCNPMRN-CCFHIKDMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 590.72, ALogP 5.51, HBA 8, HBD 3, PSA 121.72, QED 0.19
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCCN2CCC(c3ccccc3)CC2)c1
InChIKey: RUWSRYAWUBPMPO-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 560.7, ALogP 5.5, HBA 7, HBD 3, PSA 112.49, QED 0.21
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)C1CC2CCCCC2CN1
InChIKey: WAFAESIQVGUZCU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 88800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 406.91, ALogP 3.04, HBA 4, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3cnnc3)ccc12
InChIKey: ZPNNFNAVPNXDGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 388.48, ALogP 3.99, HBA 7, HBD 0, PSA 77.97, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GPXBRNIRVKHDIH-GJQPXJDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 1)
Measurement: Kd = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 2449.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: RXHAZNCKNKJCIW-JSKXWRJWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand
Measurement: Kd = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 2415.85
Compound (SMILES): CCc1cc(NCc2ccco2)c(O)nc1C
InChIKey: ZBEYXZDTUARVJO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 232.28, ALogP 2.86, HBA 4, HBD 2, PSA 58.29, QED 0.85
Compound (SMILES): CCc1cc(NCc2c[nH]c3ccccc23)c(O)nc1C
InChIKey: IVYXCNFPTFUCEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.36, ALogP 3.75, HBA 3, HBD 3, PSA 60.94, QED 0.68
Compound (SMILES): CCc1cc(NCc2ccccn2)c(O)nc1C
InChIKey: IXAOXJKGZNSFFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 243.31, ALogP 2.67, HBA 4, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)CCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(CCC(C)C)S(=O)(=O)c2ccc(NC(C)=O)cc2)NC1=O
InChIKey: AGTAFMHGZWVOJS-OWIVKRMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 875.1, ALogP 3.38, HBA 11, HBD 7, PSA 241.8, QED 0.13
Compound (SMILES): CCCCC/C=C/c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: NJIKRWBGUIYKJM-OKMMTOMJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 1 enriched rat brain microsome preparation.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 358.52, ALogP 5.65, HBA 3, HBD 2, PSA 49.69, QED 0.65
Compound (SMILES): Oc1ccc(/C=C/C=C/c2nc3ccccc3o2)cc1O
InChIKey: QZTFAGHMIHZDCD-LZSLGQGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 279.3, ALogP 3.97, HBA 4, HBD 2, PSA 66.49, QED 0.56
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1ccnn1
InChIKey: UKDQKOQGYBASEO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 532.61, ALogP 3.45, HBA 10, HBD 1, PSA 119.76, QED 0.35
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1ncnn1
InChIKey: LQCXSHKSDRJXNC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 533.59, ALogP 2.85, HBA 11, HBD 1, PSA 132.65, QED 0.34
Compound (SMILES): CCC(C)(CC)CCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: NSRJJORETYUONF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 396.92, ALogP 3.64, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: AARZFDYUAZAEQA-VSTFLIFVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand
Measurement: Kd = 2.109 nM (pChEMBL 8.680000305175781)
Descriptors: MW 2449.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: UDJDPUFRRUNBES-MCHVFPSNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 1)
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 2449.87
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1nccn1
InChIKey: JRNFYSGUKJTVJL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 499.54, ALogP 2.53, HBA 10, HBD 1, PSA 134.32, QED 0.41
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3cc(C#N)co3)cs2)[C@H](O)[C@@H]1O
InChIKey: ORNSGNNIYULCMK-MWENXKBWSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound tested for the inhibition of Staphylococcus aureus isoleucyl-tRNA synthetase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 500.56, ALogP 0.19, HBA 12, HBD 4, PSA 198, QED 0.37
Compound (SMILES): O=C(c1ccc(N2CCCC2)cc1Cl)N1CCCCc2ccccc21
InChIKey: RZAKPYUKEQXJAW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 354.88, ALogP 4.92, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O)O2
InChIKey: WPHHUDOBVBINRM-LPUUFBPRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against on human calpain 1
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 448.56, ALogP 2.16, HBA 6, HBD 4, PSA 117.12, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: CYNHGJORJGHXEX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-sulpiride from human dopamine D3 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(NNc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: TZOPUQKNXNCXRM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.74, ALogP 3.15, HBA 3, HBD 3, PSA 73.99, QED 0.39
Compound (SMILES): O=C(NCCc1ccc(F)cc1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: GFNXQKRIPFSWCM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 614.21, ALogP 7.07, HBA 3, HBD 3, PSA 64.6, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: IQAOPXDQHGLJKW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 548.17, ALogP 6.49, HBA 3, HBD 3, PSA 64.6, QED 0.29
Compound (SMILES): Cc1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](NC(=O)Nc1cccc(Cl)c1)C(=O)N2CC(=O)NC(C)(C)C
InChIKey: OULXGYXKPKVJPL-ILBGXUMGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 533.07, ALogP 5.62, HBA 3, HBD 3, PSA 90.54, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(C(=O)O)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: CSDXAAUGKFBZOA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.54, ALogP 5.62, HBA 3, HBD 3, PSA 81.67, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2o1
InChIKey: GWZLKJUHKRQBRB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki = 7664 nM (pChEMBL 5.119999885559082)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2cn1
InChIKey: BJILZOKLMRTDFN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 457.41, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1cc2ccccc2o1
InChIKey: IMEOUPAOCLGQOG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki = 1655 nM (pChEMBL 5.78000020980835)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCSC2)Cc2ccc(Cl)cc2)CC1
InChIKey: WKPXQIOZJNCBHS-TUXUZCGSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 571.19, ALogP 4.7, HBA 5, HBD 0, PSA 64.17, QED 0.44
Compound (SMILES): CCN(C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)CC(C)C
InChIKey: JQXKDUIMUFQTCD-KSBCIKQNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 420.55, ALogP 1.17, HBA 5, HBD 4, PSA 124.76, QED 0.43
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: XMMFPJKTYCBGFE-FDXKGVLRSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 602.86, ALogP 3.98, HBA 5, HBD 5, PSA 136.63, QED 0.16
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)NCc2ccccc2F)Cc2ccc(Cl)cc2)CC1
InChIKey: BHPIELNHPBSWKO-AZKKKJBWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 607.17, ALogP 5.62, HBA 4, HBD 1, PSA 72.96, QED 0.31
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)NCc2ccccn2)Cc2ccc(Cl)cc2)CC1
InChIKey: MQDWNUOFEDWNSO-WKDCXCOVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 590.17, ALogP 4.88, HBA 5, HBD 1, PSA 85.85, QED 0.34
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)Cc2ccc(Cl)cc2)CC1
InChIKey: LSVNIRVJUYVQEQ-BTMGADRYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 668.28, ALogP 5.25, HBA 6, HBD 0, PSA 93.71, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(CO)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: ONPWEDRTDHCKDY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.55, ALogP 5.42, HBA 3, HBD 3, PSA 64.6, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3nc(C)n2c31
InChIKey: MTLXDBXSTFPBGA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 350.42, ALogP 2.73, HBA 6, HBD 1, PSA 58.87, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2cccc(C(C)=O)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: QPKZYMPVZYOAII-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.6, ALogP 5.91, HBA 5, HBD 2, PSA 87.74, QED 0.29
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2cccc(OC)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: ICPQEPFVLYMWML-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.59, ALogP 5.72, HBA 5, HBD 2, PSA 79.9, QED 0.38
Compound (SMILES): CCc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2c1ccccc1
InChIKey: FVTWFHUCJJXREC-CLJLJLNGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 547.1, ALogP 5.88, HBA 3, HBD 3, PSA 90.54, QED 0.36
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc(C(N)=O)cc2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: WLMDJDKSCHHUMP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.59, ALogP 5.23, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): O=C1c2ccccc2-c2nnc(C(F)(F)F)cc21
InChIKey: XPRJVQZVODKZMT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.18, ALogP 2.71, HBA 3, HBD 0, PSA 42.85, QED 0.62
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)C(Cc1ccccc1)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: XMMFPJKTYCBGFE-QHGAKUJGSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 602.86, ALogP 3.98, HBA 5, HBD 5, PSA 136.63, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)NNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YGFUILXJHYIEQF-ODEHXSTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 657.73, ALogP -1.2, HBA 9, HBD 10, PSA 261.31, QED 0.1
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIKey: IJWGCZQGTQBSAC-QFIPXVFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 422.57, ALogP 2.43, HBA 5, HBD 2, PSA 56.84, QED 0.64
Compound (SMILES): O=C(O)CCc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: ZJWQRJDNLSSQHZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 414.53, ALogP 6.68, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: RXQAVKWRCZYGMV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 367.41, ALogP 3.16, HBA 6, HBD 2, PSA 97.21, QED 0.74
Compound (SMILES): O=C(O)CCc1ccccc1-c1ccc(-c2ccccc2OCc2ccccc2)s1
InChIKey: ASVCOSIDAVCXKO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 414.53, ALogP 6.68, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: XYFFWTYOFPSZRM-TWNAANEASA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 545.63, ALogP 1.72, HBA 9, HBD 4, PSA 180.27, QED 0.3
Compound (SMILES): O=C(Nc1cccc(CN2CCC(Cc3ccccc3)CC2)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: QACIWFUOGVFMLP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 496.7, ALogP 5.93, HBA 3, HBD 2, PSA 47.61, QED 0.41
Compound (SMILES): CCN(CC)CCNc1ccc2nc(C)n3c4ccc(OC)cc4c(=O)c1c23
InChIKey: URGOPTXSJQVCSA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.48, ALogP 3.51, HBA 6, HBD 1, PSA 58.87, QED 0.5
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: OWMOPGNTGWYVRD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.57, ALogP 5.19, HBA 4, HBD 3, PSA 88.39, QED 0.46
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2ccccc2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: IYAXVOVEBDKYET-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.56, ALogP 5.71, HBA 4, HBD 2, PSA 70.67, QED 0.43
Compound (SMILES): CNC(=O)c1ccc(NC(=O)Nc2cccc(C(C)=O)c2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: QIPAPFXTAOGTFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 516.62, ALogP 5.49, HBA 4, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): O=C(Nc1cc(F)ccc1F)Nc1ccccc1C(O)CN1CCC(Cc2ccccc2)CC1
InChIKey: XINIMAZPUMKJHH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.54, ALogP 5.6, HBA 3, HBD 3, PSA 64.6, QED 0.43
Compound (SMILES): Cc1cc2c(nn1)-c1ccccc1C2=O
InChIKey: STADVKHJCBJICA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration against Monoamine oxidase B was measured
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 196.21, ALogP 2, HBA 3, HBD 0, PSA 42.85, QED 0.55
Compound (SMILES): O=C(O)CCCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: LBBIICCAWUTPLB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.52, ALogP 7.01, HBA 2, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CC(C)NC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: BKEFXMVWRHAVTF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 534.14, ALogP 6.1, HBA 3, HBD 3, PSA 64.6, QED 0.29
Compound (SMILES): CNC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: QBRASFHWGCVFTA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 506.09, ALogP 5.32, HBA 3, HBD 3, PSA 64.6, QED 0.37
Compound (SMILES): O=C(O)CCc1ccccc1-c1cc(-c2ccccc2OCc2ccccc2)cs1
InChIKey: CRYKVNWLVHWHOH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 414.53, ALogP 6.68, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2OCc2c(Cl)cccc2Cl)c1
InChIKey: KBFGHQGPIMECQN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.39, ALogP 7.92, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): COc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: PXKUWXKCLMVULX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 5.33, HBA 4, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2cccc(C#N)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: TYMFMCIPPKNHMM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.57, ALogP 5.58, HBA 5, HBD 2, PSA 94.46, QED 0.41
Compound (SMILES): CCN(CC)CCNc1ccc2ncn3c4ccc(OC)cc4c(=O)c1c23
InChIKey: WEZYUEYLARXRME-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.45, ALogP 3.2, HBA 6, HBD 1, PSA 58.87, QED 0.51
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4CCCCC4)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: PPCQNFDLMDWTFL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 513.36, ALogP 2.9, HBA 8, HBD 2, PSA 134.59, QED 0.54
Compound (SMILES): Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: HMWYFBZWNFUGKI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 494.91, ALogP 1.4, HBA 9, HBD 2, PSA 143.82, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)Nc2ccccc2CCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: RAAYIXGRKXEPIO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 5.84, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): CC(C)CCNC(=O)C(C)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: JYXIUEFMDOHZNI-AZXFEVOCSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 455.68, ALogP 3.25, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3ncn2c31
InChIKey: NJTQMNXHSDDMHX-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 336.4, ALogP 2.42, HBA 6, HBD 1, PSA 58.87, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(OCCc2c[nH]cn2)cc1
InChIKey: QMEXHOHNFJWHKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 233.23, ALogP 1.94, HBA 4, HBD 1, PSA 81.05, QED 0.63
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: HOSIRHWCFKBJCG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 5.66, HBA 3, HBD 3, PSA 73.05, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: IWXGUKFSFRGFJT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 5.79, HBA 3, HBD 2, PSA 53.6, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: MTVAGODSWYYKMQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.58, ALogP 5.47, HBA 4, HBD 3, PSA 73.83, QED 0.4
Compound (SMILES): Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: HRNYMDIFVOGJRO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 472.52, ALogP 2.21, HBA 8, HBD 2, PSA 134.59, QED 0.58
Compound (SMILES): COC(=O)c1ccc(OCCc2c[nH]cn2)cc1
InChIKey: SDTWMCSAEQUZEK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 246.27, ALogP 1.82, HBA 4, HBD 1, PSA 64.21, QED 0.82
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccc(OCc3ccccc3)cc2)c1
InChIKey: RBEMHPHCMAQKRV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki > 97000 nM (pChEMBL 4.013000011444092)
Descriptors: MW 408.5, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2COc2ccccc2)c1
InChIKey: GKQODGVXWSWQQH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 408.5, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2)c1
InChIKey: UFXYBZCEZHXISE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 302.37, ALogP 5.04, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(CCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1)NS(=O)(=O)c1cccs1
InChIKey: CPNNNLVYEXESBV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 553.71, ALogP 7.1, HBA 5, HBD 1, PSA 72.47, QED 0.2
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#Cc1ccc(C#N)cc1)c1ccc(C#N)cc1
InChIKey: WHPKJYJVLZBIAP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 453.51, ALogP 4.74, HBA 6, HBD 0, PSA 98.42, QED 0.41
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2cccc(C(C)=O)c2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: HVDRJOSWHPOEEN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 517.6, ALogP 5.91, HBA 5, HBD 2, PSA 87.74, QED 0.29
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)NC2CCC2)Cc2ccc(Cl)cc2)CC1
InChIKey: PIOINJDBOJEISJ-TUXUZCGSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 553.15, ALogP 4.84, HBA 4, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): CC1(NC(=O)CN2C(=O)[C@H](NC(=O)Nc3cccc(Cl)c3)C[C@H](c3ccccc3)c3ccccc32)CCCCC1
InChIKey: RKKAWDULAQHRCY-KAYWLYCHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 559.11, ALogP 6.24, HBA 3, HBD 3, PSA 90.54, QED 0.33
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCCc2c[nH]cn2)cc1
InChIKey: AERFRISBAZTIHN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 292.34, ALogP 3.26, HBA 3, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): CCC(=O)c1ccc(OCCc2c[nH]cn2)cc1
InChIKey: WVFFTJIGXOBNOU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 244.29, ALogP 2.62, HBA 3, HBD 1, PSA 54.98, QED 0.79
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: RCGRXJAFIJOAFV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.55, ALogP 5.66, HBA 3, HBD 2, PSA 68.16, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: QTOZBBZMQKESRV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 5.79, HBA 3, HBD 2, PSA 53.6, QED 0.5