lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2cccnc2NCc2ccncc2)cc1
InChIKey: SXQGWOAQQXVEMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 318.38, ALogP 3.65, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CC(O)c1cccc(NC(=O)c2cccnc2NCc2ccncc2)c1
InChIKey: VLGRTBMJNUAXTL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki > 6660 nM (pChEMBL 5.177000045776367)
Descriptors: MW 348.41, ALogP 3.39, HBA 5, HBD 3, PSA 87.14, QED 0.64
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(N4CCN(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C4=O)CC3)[C@@H]1C2
InChIKey: LMXSTCBEJZYBKI-JTSKRJEESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 515.54, ALogP 6.42, HBA 2, HBD 0, PSA 26.79, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC1
InChIKey: BCWZQULSEUVUOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki > 6660 nM (pChEMBL 5.177000045776367)
Descriptors: MW 402.5, ALogP 3.09, HBA 6, HBD 2, PSA 73.39, QED 0.66
Compound (SMILES): Brc1cnn2c(NCc3ccncc3)cc(-c3ccccc3)nc12
InChIKey: JECHSYMSTXETFI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.25, ALogP 4.17, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(N4CCN(c5cc(F)cc(C(F)(F)F)c5)C4=O)CC3)[C@@H]1C2
InChIKey: VGKWHTUGPLDPNK-JTSKRJEESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.54, ALogP 5.54, HBA 2, HBD 0, PSA 26.79, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)c1cccnc1NCc1ccncc1
InChIKey: JQTMDCXOUNKOFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.45, ALogP 5.13, HBA 5, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccc2c(c1)OCO2
InChIKey: KFVKYZSMMMDKRE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 439.47, ALogP 5.47, HBA 6, HBD 2, PSA 81.71, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1Nc1ccc2cn[nH]c2c1
InChIKey: KLUSNPWIWPSUHY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 421.46, ALogP 5.75, HBA 5, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(Nc4nc5ccccc5o4)CC3)[C@@H]1C2
InChIKey: QXQOSWMICBNZNQ-WMZOPIPTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 351.49, ALogP 4.7, HBA 4, HBD 1, PSA 41.3, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1Nc1ccc(F)cc1
InChIKey: KOQVUBWMVOBOPL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 399.43, ALogP 6.01, HBA 4, HBD 2, PSA 63.25, QED 0.42
Compound (SMILES): CN(c1nc2ccccc2o1)C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIKey: NKKZKHQGWSUAGC-HKUYNNGSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 365.52, ALogP 4.72, HBA 4, HBD 0, PSA 32.51, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1Nc1csc2ccccc12
InChIKey: DOTCCWQEUGMOIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.52, ALogP 7.08, HBA 5, HBD 2, PSA 63.25, QED 0.3
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(Nc4nc5ccccc5s4)CC3)[C@@H]1C2
InChIKey: KKXVLFHEHGYXMX-WMZOPIPTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 367.56, ALogP 5.17, HBA 4, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CN(c1nc2ccccc2s1)C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIKey: LHTSKWJZWVFYHA-HKUYNNGSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.59, ALogP 5.19, HBA 4, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): CN(c1nc2ccccc2[nH]1)C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIKey: XHFWCKURIYYAHL-HKUYNNGSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 364.54, ALogP 4.46, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CN(c1nc2c(Cl)cccc2s1)C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIKey: UHMSWKBDMFPZGB-WMZOPIPTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 416.03, ALogP 5.84, HBA 4, HBD 0, PSA 19.37, QED 0.58
Compound (SMILES): CN(c1nc2cc(Cl)ccc2s1)C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIKey: URYVEFLSPGPWDH-LPHOPBHVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 416.03, ALogP 5.84, HBA 4, HBD 0, PSA 19.37, QED 0.58
Compound (SMILES): CN(c1nc2ccc(Cl)cc2s1)C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIKey: UISCOOHSDDPIMR-LPHOPBHVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.03, ALogP 5.84, HBA 4, HBD 0, PSA 19.37, QED 0.58
Compound (SMILES): CN(c1nc2cccc(Cl)c2s1)C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIKey: DACVFSHONSZURQ-WMZOPIPTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.03, ALogP 5.84, HBA 4, HBD 0, PSA 19.37, QED 0.58
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(Nc4nc5c(Br)cccc5s4)CC3)[C@@H]1C2
InChIKey: MGNYUTNGVMPMAW-RDJZCZTQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.46, ALogP 5.93, HBA 4, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(Nc4nc5ccc(Br)cc5s4)CC3)[C@@H]1C2
InChIKey: HRXQIUYPCJHWSI-YJBOKZPZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.46, ALogP 5.93, HBA 4, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(Nc4nc(-c5ccccc5)cs4)CC3)[C@@H]1C2
InChIKey: NNQYIJGCHGXSGU-FPOVZHCZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 393.6, ALogP 5.68, HBA 4, HBD 1, PSA 28.16, QED 0.66
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(Nc4nc(-c5ccc(Cl)c(Cl)c5)cs4)CC3)[C@@H]1C2
InChIKey: ALWKLBLANVUFLD-HKUYNNGSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 462.49, ALogP 6.99, HBA 4, HBD 1, PSA 28.16, QED 0.49
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(Nc4nc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cs4)CC3)[C@@H]1C2
InChIKey: QPFRKTUZRFTNPS-UWJYYQICSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 529.59, ALogP 7.72, HBA 4, HBD 1, PSA 28.16, QED 0.32
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(Nc4nc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ns4)CC3)[C@@H]1C2
InChIKey: TZRGGOZFUMLKLA-JXFKEZNVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 assessed as reduction in CXCL11 induced calcium flux by [35S]GTPgammaS binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 530.58, ALogP 7.11, HBA 5, HBD 1, PSA 41.05, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1)c1ccc(F)cc1
InChIKey: MTKFOCFUFJCTLV-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa ExsA binding to DNA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.35, ALogP 4.24, HBA 6, HBD 2, PSA 110.29, QED 0.31
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1
InChIKey: DCVRZNGVYDVFLV-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa ExsA binding to DNA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.43, ALogP 4.17, HBA 7, HBD 2, PSA 113.53, QED 0.29
Compound (SMILES): CN1CCC(C2CCN(C(=O)[C@H](NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1
InChIKey: IYZXLUOQXHFASQ-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.61, ALogP 4.22, HBA 3, HBD 2, PSA 68.44, QED 0.6
Compound (SMILES): O=C(C1=C(c2ccc(Cl)c(Cl)c2)CCC1)N1CCOCC1
InChIKey: OXDQCMPUWXORTN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 326.22, ALogP 3.79, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): O=C(C1=C(c2ccc(Cl)c(Cl)c2)CCC1)N1CCCC1
InChIKey: PXCLIXMWUZNIDA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 310.22, ALogP 4.55, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCN(CC)C(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: SZBJSPPPDLPVBD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 312.24, ALogP 4.8, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(NC1CCC1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: MUJXFBPLIVKRBF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.22, ALogP 4.6, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCOC(=O)[C@H]1O[C@H]1C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GFHZEVBJLGUWPM-DZXSPZCNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 558.63, ALogP 3.54, HBA 7, HBD 2, PSA 123.33, QED 0.23
Compound (SMILES): CCOC(=O)[C@@H]1O[C@@H]1C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GFHZEVBJLGUWPM-HFEYRCFBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 558.63, ALogP 3.54, HBA 7, HBD 2, PSA 123.33, QED 0.23
Compound (SMILES): O=C(NCCF)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: ZYTLNNQUXXHCCG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 302.18, ALogP 4.02, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CON(C)C(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: KZTLVKCVXWWSHF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 300.19, ALogP 3.95, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CONC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: BIXIBQFJRMFLKO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 286.16, ALogP 3.61, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C(NCc1cccs1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: AQRRWNJTDQZWAN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 352.29, ALogP 5.31, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(NCc1ccco1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: DSBUEYRGXKHYAZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT transfected in COS1 cells
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 336.22, ALogP 4.84, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): O=C(OC1CCCCC1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: ODQZUOPUJDCECI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 339.26, ALogP 5.81, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): CC(C)OC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: IPCUDCIZXKOOCV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 299.2, ALogP 4.88, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): O=C(OCCO)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: XEKOGGCKFOLDIR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT transfected in COS1 cells
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.17, ALogP 3.47, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(OCCF)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: SEBXOWVFQDITBN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.16, ALogP 4.44, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C(OCC(F)(F)F)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: RLZDYYKLMOPCMU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 339.14, ALogP 5.04, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): O=C(Oc1ccccc1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: IIHVGQJVNJHAMA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 333.21, ALogP 5.54, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): CCCN[C@@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-SSDOTTSWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): Cc1ccccc1OC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: ZGYZPKKUJVRLKR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 347.24, ALogP 5.84, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): Cc1cccc(OC(=O)C2=C(c3ccc(Cl)c(Cl)c3)CCC2)c1
InChIKey: DPGZNUSUOPLFNV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 347.24, ALogP 5.84, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): O=C(OCc1cccs1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: HTBZTZYEMXZZLC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.27, ALogP 5.74, HBA 3, HBD 0, PSA 26.3, QED 0.66
Compound (SMILES): O=C(OCc1ccco1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: GBLKVAKAYJPCCZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT transfected in COS1 cells
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 337.2, ALogP 5.27, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): Oc1cccc(C2CNCCO2)c1
InChIKey: VYFSCTYDZYUMSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 179.22, ALogP 1.05, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): CCN1CCOC(c2cccc(O)c2)C1
InChIKey: RGPCRBZQIQJDTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.27, ALogP 1.79, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): C=CCN1CCOC(c2cccc(O)c2)C1
InChIKey: ABXIURKZPIWOPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.28, ALogP 1.95, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): CC(=O)NCCCCN1CCOC(c2cccc(O)c2)C1
InChIKey: LEKBVQSAVQSPEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 1.68, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): COCCN1CCOC(c2cccc(O)c2)C1
InChIKey: OIEBMHRWPGYXOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.41, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CCCN1CCOC(c2ccccc2)C1
InChIKey: VYAMLADJSHKTKB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.47, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CCCN1CCOC(c2cccc(OC(F)(F)F)c2)C1
InChIKey: LGNRYLXSWMBSRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.3, ALogP 3.37, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCCN1CCOC(c2cccc(SC)c2)C1
InChIKey: XAQPWNCMFPVJMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.39, ALogP 3.19, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCN1CCOC(c2cccc(S(C)(=O)=O)c2)C1
InChIKey: XDDZCMHQUWPGNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.39, ALogP 1.87, HBA 4, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): CCCN1CCOC(c2cccc(C(=O)OC)c2)C1
InChIKey: MQLNNOZGJVWDHA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 263.34, ALogP 2.26, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCCN1CCOC(c2cccc(C(=O)O)c2)C1
InChIKey: FTCVLMWLIHKEKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 2.17, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): CCCN1CCOC(c2cccc(CO)c2)C1
InChIKey: MODGDEGZNGLHBN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 235.33, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCN1CCOC(c2cccc(C#N)c2)C1
InChIKey: GOVODMYQSBAJBO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 230.31, ALogP 2.34, HBA 3, HBD 0, PSA 36.26, QED 0.8
Compound (SMILES): CCCN1CCOC(c2cccc(C(N)=O)c2)C1
InChIKey: RCQJEJXVPNDEPD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 248.33, ALogP 1.57, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CCCN1CCOC(c2cccc(N)c2)C1
InChIKey: UWWNEOYAHOEACI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 220.32, ALogP 2.05, HBA 3, HBD 1, PSA 38.49, QED 0.79
Compound (SMILES): CCCN1CCOC(c2cccc(NS(C)(=O)=O)c2)C1
InChIKey: RWVWPCNKFNXJPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 298.41, ALogP 1.84, HBA 4, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CCCCNc1nc(SCCC)nc2c1ncn2[C@@H]1O[C@H](/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: JTUUJGOJDGJFJZ-SZACSUEHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as ADP-induced human platelet aggregation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 552.61, ALogP 0.76, HBA 12, HBD 6, PSA 209.02, QED 0.08
Compound (SMILES): CCCN1CCOC(c2cccc(-c3nnc[nH]3)c2)C1
InChIKey: VQSVJSAFEDLKHP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 272.35, ALogP 2.25, HBA 4, HBD 1, PSA 54.04, QED 0.93
Compound (SMILES): CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1O[C@H](/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: PBMYLDOMXZAGLW-YYHBSISBSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as ADP-induced human platelet aggregation
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 553.6, ALogP 0.15, HBA 13, HBD 6, PSA 221.91, QED 0.08
Compound (SMILES): CCCN1CCOC(c2cccc(-c3ncc[nH]3)c2)C1
InChIKey: ASQKPZFQDFQZCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 2.86, HBA 3, HBD 1, PSA 41.15, QED 0.93
Compound (SMILES): CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: SWSWSFUMHHGBOX-UVFUQWLHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as ADP-induced human platelet aggregation
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 551.63, ALogP 0.82, HBA 12, HBD 6, PSA 212.68, QED 0.08
Compound (SMILES): CCCN1CCOC(c2cccc(O)c2C)C1
InChIKey: MXNXFAHWSZKOJQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 235.33, ALogP 2.48, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: XMZOFCZOKSCKQV-YGNMPJRFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.5, ALogP 1.3, HBA 10, HBD 4, PSA 146.28, QED 0.27
Compound (SMILES): CCCN1CCOC(c2ccc(F)c(O)c2)C1
InChIKey: GGNXXNYKGWVORA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 239.29, ALogP 2.31, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](C(N)=O)[C@@H](O)[C@H]1O
InChIKey: NOJSNYFLPVKYIG-YGNMPJRFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.52, ALogP 0.7, HBA 10, HBD 4, PSA 152.07, QED 0.27
Compound (SMILES): CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VEJDIHYHYBKHNO-OXHZDVMGSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.52, ALogP 1.21, HBA 10, HBD 4, PSA 129.21, QED 0.28
Compound (SMILES): CCCN1CCOC(c2ccc(Cl)c(O)c2)C1
InChIKey: ODPCIOYTCBXSOI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 688 nM (pChEMBL 6.1620001792907715)
Descriptors: MW 255.74, ALogP 2.83, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](C(=O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: KERJWBKULGUMDV-SSDGSGIASA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 470.56, ALogP 2.06, HBA 10, HBD 4, PSA 146.28, QED 0.28
Compound (SMILES): CCCN1CCOC(c2ccc(CO)c(O)c2)C1
InChIKey: VQDBZBRRFKOERX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 5900 nM (pChEMBL 5.229000091552734)
Descriptors: MW 251.33, ALogP 1.67, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1
InChIKey: FCAKQNAVWYYTER-SSDGSGIASA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 469.57, ALogP 1.46, HBA 10, HBD 4, PSA 152.07, QED 0.28
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: BFPCQWHCVRJEKL-GJWPJNNNSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.57, ALogP 1.97, HBA 10, HBD 4, PSA 129.21, QED 0.3
Compound (SMILES): CCCN1CCOC(c2cc(O)cc(O)c2)C1
InChIKey: VZDVSSOINOOOOJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 237.3, ALogP 1.88, HBA 4, HBD 2, PSA 52.93, QED 0.84
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: WAAZWZXNFNZGJV-NGIYPOHESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 486.6, ALogP 1.74, HBA 11, HBD 4, PSA 138.44, QED 0.25
Compound (SMILES): CCCN1CCOC(c2cc(O)cc(C#N)c2)C1
InChIKey: JQYNCOPZIHLBIW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.31, ALogP 2.05, HBA 4, HBD 1, PSA 56.49, QED 0.89
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIKey: BJHIZNMMXXDOOK-REVTZOBFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.55, ALogP 1.72, HBA 10, HBD 4, PSA 129.21, QED 0.32
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3CC[C@@H](O)[C@H]3O)c2n1
InChIKey: NHSJCYHHEIPSLI-JMIFQINSSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 426.55, ALogP 2.75, HBA 9, HBD 3, PSA 108.98, QED 0.39
Compound (SMILES): OC[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccccc4)nc(SCCC(F)(F)F)nc32)[C@H](O)[C@@H]1O
InChIKey: VKNLUKUDQMURBO-LMWURNKKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.54, ALogP 2.51, HBA 10, HBD 4, PSA 129.21, QED 0.27
Compound (SMILES): OC[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(SCCC(F)(F)F)nc32)[C@H](O)[C@@H]1O
InChIKey: FSPIRRADWUCBCO-PBIXBGHESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 546.52, ALogP 2.79, HBA 10, HBD 4, PSA 129.21, QED 0.19
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): OCCO[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(SCCC(F)(F)F)nc32)[C@H](O)[C@@H]1O
InChIKey: DABLIZSFXIIDKD-SUWDMQDDSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 576.55, ALogP 2.56, HBA 11, HBD 4, PSA 138.44, QED 0.16
Compound (SMILES): CCCN1CCOC(c2cc(O)cc(C(N)=O)c2)C1
InChIKey: ZERRLYGULCJQLX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.32, ALogP 1.27, HBA 4, HBD 2, PSA 75.79, QED 0.86
Compound (SMILES): CCCN1CCOC(c2cc(O)ccc2Br)C1
InChIKey: PNODKXMTGRNCSV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.2, ALogP 2.94, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCCN1CCOC(c2ccc(O)cc2)C1
InChIKey: IZHCCKWRFAIIPH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 221.3, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CCCN1CCOC(c2ccc(O)c(C#N)c2)C1
InChIKey: ZNLXXODVWATRGR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 246.31, ALogP 2.05, HBA 4, HBD 1, PSA 56.49, QED 0.89
Compound (SMILES): CCCN1CCOC(c2ccc(O)c(C(N)=O)c2)C1
InChIKey: KOVNCVPOPFUEPN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 264.32, ALogP 1.27, HBA 4, HBD 2, PSA 75.79, QED 0.86
Compound (SMILES): CCCN1CCOC(c2ccc(O)c(C(C)=O)c2)C1
InChIKey: CEMMDGPACIPECZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 263.34, ALogP 2.38, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCCN1CCOC(c2ccc(O)c(CO)c2)C1
InChIKey: XSBBAMFLUVXOOO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 251.33, ALogP 1.67, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): CCCN1CCOC(c2ccc(O)c(N)c2)C1
InChIKey: HZWYVVALALXEJB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 236.31, ALogP 1.76, HBA 4, HBD 2, PSA 58.72, QED 0.62
Compound (SMILES): CCCN1CCOC(c2ccc(O)c(NS(C)(=O)=O)c2)C1
InChIKey: MELREJZXKJUUCJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.41, ALogP 1.55, HBA 5, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): CCCN1CCOC(c2ccc(O)c(-n3cnnc3)c2)C1
InChIKey: QESQCRYYXRYHDC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 288.35, ALogP 1.76, HBA 6, HBD 1, PSA 63.41, QED 0.93
Compound (SMILES): CCC/C=C1\OC(=O)c2ccccc21
InChIKey: WMBOCUXXNSOQHM-FLIBITNWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 188.23, ALogP 3, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): CCCN1CCO[C@H](c2ccc(F)c(O)c2)C1
InChIKey: GGNXXNYKGWVORA-ZDUSSCGKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 239.29, ALogP 2.31, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CCCN1CCO[C@@H](c2ccc(F)c(O)c2)C1
InChIKey: GGNXXNYKGWVORA-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.29, ALogP 2.31, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CCCN1CCO[C@H](c2cc(O)cc(O)c2)C1
InChIKey: VZDVSSOINOOOOJ-ZDUSSCGKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 237.3, ALogP 1.88, HBA 4, HBD 2, PSA 52.93, QED 0.84
Compound (SMILES): CCCN1CCO[C@@H](c2cc(O)cc(O)c2)C1
InChIKey: VZDVSSOINOOOOJ-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.88, HBA 4, HBD 2, PSA 52.93, QED 0.84
Compound (SMILES): CCCC[C@@H]1OC(=O)c2ccccc21
InChIKey: HJXMNVQARNZTEE-NSHDSACASA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920B6
Assay: Inhibition of of rat TREK1 expressed in CHO cells assessed as reversible current depression
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 190.24, ALogP 3.09, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NCc2ccccc2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: RATLHLFNSBYGID-NDEPHWFRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in THP1 cells assessed as inhibition of MCP1-induced Ca2+ flux
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 611.71, ALogP 4.85, HBA 5, HBD 5, PSA 111.36, QED 0.2
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)C(=O)NC(C)(C)C)c(C)c1
InChIKey: AWJUKDQERXTXHY-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in THP1 cells assessed as inhibition of MCP1-induced Ca2+ flux
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 606.69, ALogP 3.77, HBA 5, HBD 6, PSA 140.46, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)NCC(=O)N[C@@H](CNCc2ccc(C)cc2C)C(=O)NC(C)(C)C)cc(C(F)(F)F)c1
InChIKey: DSFQNRDBSSXAGS-QHCPKHFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in THP1 cells assessed as inhibition of MCP1-induced Ca2+ flux
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 549.64, ALogP 3.67, HBA 5, HBD 5, PSA 111.36, QED 0.29
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2N)C(N)=O)c(C)c1
InChIKey: FPRGMDNECUUAFV-KRWDZBQOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in THP1 cells assessed as inhibition of MCP1-induced Ca2+ flux
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 465.48, ALogP 1.39, HBA 5, HBD 5, PSA 139.34, QED 0.36
Compound (SMILES): Cc1cc(Br)ccc1CNC[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1N)C(=O)NC(C)(C)C
InChIKey: FQVOQFDNIZIQOT-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in THP1 cells assessed as inhibition of MCP1-induced Ca2+ flux
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 586.45, ALogP 3.28, HBA 5, HBD 5, PSA 125.35, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC1C(O)CCCC1O
InChIKey: XZCGVHQBCITDBO-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse spleen CB2 receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.62, ALogP 5.95, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: AKJAPJSPYTVXLW-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 407.89, ALogP 5.25, HBA 6, HBD 2, PSA 79.8, QED 0.47
Compound (SMILES): C#CCCC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12
InChIKey: SEQIAVIADXOFPB-OAGGEKHMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of alpha4beta2 nAchR expressed in Xenopus laevis oocytes assessed as acetylcholine-induced current by voltage-clamp method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 233.4, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.53