lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)NNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: XLQIEICIMTUDOM-GFCLZHIZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-26-33 from CCK2R-MOPR coexpressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 974.04, ALogP 1, HBA 14, HBD 8, PSA 270.82, QED 0.06
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)NCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: YLANCCITSFOFMP-VGGGFDDDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-26-33 from CCK2R-MOPR coexpressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1002.09
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: AWJDNWMDTDIGNU-NGEQUAPQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-26-33 from CCK2R-MOPR coexpressed in CHO cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1058.2
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: KWQBJVBPMDEZRS-ASKKFDEYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-26-33 from CCK2R-MOPR coexpressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 843.94, ALogP 2.83, HBA 11, HBD 6, PSA 203.39, QED 0.12
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)NCCOc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KJNLBZJRELEKML-LHEWISCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Activity at CCK2R-MOPR coexpressed in CHO cells co-transfected with delta-6-Galphaqi4-myr assessed as intracellular calcium release by FLIPR
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 786.89, ALogP 1.72, HBA 10, HBD 6, PSA 217.89, QED 0.08
Compound (SMILES): C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: SOPDRJHPMMUFQM-ZUGNLIAKSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKA catalytic subunit alpha using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fluorometric TLC assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 890.02, ALogP -4.13, HBA 16, HBD 15, PSA 431.7, QED 0.02
Compound (SMILES): NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OXBCCGHEGGYYRL-MEQWQQMJSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKA catalytic subunit alpha using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fluorometric TLC assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 393.4, ALogP -1.81, HBA 10, HBD 5, PSA 191.5, QED 0.32
Compound (SMILES): NC(=O)CN1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: YPIYIPYCTOJYAU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 470.46, ALogP 4.18, HBA 3, HBD 1, PSA 49.57, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: FCXCNDHEICKHMB-QHCPKHFHSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 645.72, ALogP 4.21, HBA 7, HBD 1, PSA 130.16, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: FCXCNDHEICKHMB-HSZRJFAPSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Antagonist activity at human WNT3 expressed in human U2OS cells assessed as Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 645.72, ALogP 4.21, HBA 7, HBD 1, PSA 130.16, QED 0.5
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: CUKVPVAQKUDUCX-FQEVSTJZSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Antagonist activity at human WNT3 expressed in human U2OS cells assessed as Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 545.61, ALogP 2.56, HBA 6, HBD 2, PSA 112.65, QED 0.58
Compound (SMILES): O=C([C@H]1CCCN1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: CUKVPVAQKUDUCX-HXUWFJFHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Antagonist activity at human WNT3 expressed in human U2OS cells assessed as Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 545.61, ALogP 2.56, HBA 6, HBD 2, PSA 112.65, QED 0.58
Compound (SMILES): Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(NC4CCCCC4)ncnc32)cc1
InChIKey: ICLCHVCUUGMJML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 472.81, ALogP 7.19, HBA 5, HBD 1, PSA 55.63, QED 0.34
Compound (SMILES): CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4cc(O)cc5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: LXFPQYIZOTVJFQ-YICZSILRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Activity at CCK2R-MOPR coexpressed in CHO cells co-transfected with delta-6-Galphaqi4-myr assessed as intracellular calcium release by FLIPR
Measurement: EC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 617.7, ALogP -1.55, HBA 10, HBD 6, PSA 187.79, QED 0.13
Compound (SMILES): Cn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: LHVLYDTWLCHLHP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 291.31, ALogP 2.79, HBA 4, HBD 2, PSA 70.91, QED 0.57
Compound (SMILES): Cn1c(-c2c(O)c3ccccc3[nH]c2=O)nc2ccccc21
InChIKey: VUWFDMHOFQDZTG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 291.31, ALogP 2.79, HBA 4, HBD 2, PSA 70.91, QED 0.57
Compound (SMILES): Cn1c(-c2c(O)c3ccccc3n(C)c2=O)nc2ccccc21
InChIKey: ZDQDOKWXXVKASN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 305.34, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: KBPRRDJOCKWMHQ-IQOPSHNNSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKA catalytic subunit alpha using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fluorometric TLC assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 549.59, ALogP -3.06, HBA 12, HBD 9, PSA 282.5, QED 0.06
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: WSPJCXDAFUSHQL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 532.53, ALogP 6.93, HBA 2, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): Oc1csc(Cc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1
InChIKey: QOOSZVJRQSFDSU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 350.47, ALogP 5.23, HBA 5, HBD 1, PSA 46.01, QED 0.55
Compound (SMILES): CNc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: QVGVBYVGAVEJHP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 290.33, ALogP 3.11, HBA 3, HBD 3, PSA 73.57, QED 0.53
Compound (SMILES): CN(C)c1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: UYTJXDFQTNTAET-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 304.35, ALogP 3.14, HBA 3, HBD 2, PSA 64.78, QED 0.6
Compound (SMILES): CCC1CCN(C)C(Nc2c(-c3nc4ccccc4[nH]3)c(=O)[nH]c3ccccc23)C1
InChIKey: TVMVUMUJXVSING-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 401.51, ALogP 4.56, HBA 4, HBD 3, PSA 76.81, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: LIYNJKNSBUCWCZ-SAPGASOESA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKA catalytic subunit alpha using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fluorometric TLC assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 947.12, ALogP -4.02, HBA 17, HBD 16, PSA 457.72, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: UEQYJEYXWDLUAC-ZSOGZIGUSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKA catalytic subunit alpha using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fluorometric TLC assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1259.49
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: FBAPHDWTBAGCKW-LJDCWIOTSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKA catalytic subunit alpha using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fluorometric TLC assay
Measurement: IC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1571.87
Compound (SMILES): C[C@@H](NC(=O)CCCCCNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)C1)C(=O)NCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: IZLPTBRLODRSPG-BLQNYSDHSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKA catalytic subunit alpha using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fluorometric TLC assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 872.05, ALogP -2.44, HBA 14, HBD 14, PSA 402.24, QED 0.02
Compound (SMILES): O=C1CCC(c2ccc(F)cc2F)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: BJFMBQBPMWUGFF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.35, ALogP 4.31, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=c1[nH]c2ccccc2c(NCC2CCNCC2)c1-c1nc2ccccc2[nH]1
InChIKey: WEZLSLVHHILOGK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 373.46, ALogP 3.48, HBA 4, HBD 4, PSA 85.6, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(-c3c(N)c4ccccc4[nH]c3=O)nc2c1
InChIKey: BAWMPMUMXKTITQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 290.33, ALogP 2.96, HBA 3, HBD 3, PSA 87.56, QED 0.5
Compound (SMILES): Cc1cc2nc(-c3c(N)c4ccccc4[nH]c3=O)[nH]c2cc1C
InChIKey: RKESDYSOJBSAAE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 304.35, ALogP 3.27, HBA 3, HBD 3, PSA 87.56, QED 0.5
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccc(OC)cc21
InChIKey: JPFBMGPXKCTWDP-ATJXCDBQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 379.46, ALogP 3.76, HBA 4, HBD 1, PSA 71, QED 0.56
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@@H]3C[C@H]2C3(C)C)c(OC)c1
InChIKey: CFMRIVODIXTERW-FDFHNCONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 414.63, ALogP 6.63, HBA 3, HBD 1, PSA 38.69, QED 0.34
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cc(F)cc3[nH]2)CCCN1
InChIKey: IULLGBUVNORARL-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 262.29, ALogP 1.4, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCNCC1
InChIKey: PWESUKOHBQOSBW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 258.32, ALogP 1.3, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2cnccn2)cc1
InChIKey: KJVVRLJAZVEKDF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 213.24, ALogP 2.04, HBA 3, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(F)c(C)c2)n1
InChIKey: SEMGUGTWABODRN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.36, ALogP 3.52, HBA 4, HBD 0, PSA 42.85, QED 0.49
Compound (SMILES): Cc1ccc(/C=C2\SC(O)=NC2=O)cc1
InChIKey: VUXDSWRSGDQYRJ-TWGQIWQCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 5820.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 219.26, ALogP 2.52, HBA 2, HBD 1, PSA 49.66, QED 0.74
Compound (SMILES): CN1CCCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1
InChIKey: RIVKJCNOYQAWOL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.48, ALogP 2.8, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)C1
InChIKey: LYWLFOKRWJGIJX-AWEZNQCLSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.48, ALogP 2.79, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): Nc1c(-c2nc3cc(OCCN4CCOCC4)ccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: MVKVCQNFFRDQDJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 405.46, ALogP 2.36, HBA 6, HBD 3, PSA 109.26, QED 0.47
Compound (SMILES): CN1CCN(C(=O)c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1
InChIKey: XALOFLMEUAMOLD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 402.46, ALogP 2.04, HBA 5, HBD 3, PSA 111.11, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Br)ccc3O)cc(=O)c2c1
InChIKey: NYRFXWGBTPDDKD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 330.18, ALogP 3.97, HBA 2, HBD 2, PSA 53.09, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: ZTLOBJCILUZKRV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): Cc1ccc2oc(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: UHHVZGAPCPFAGJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 342.39, ALogP 5.06, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: DZPOUCQZRNTFFR-YFHOEESVSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 233.29, ALogP 2.57, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(O)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: AUZUCMHFUOGOFB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P51680
Assay: Antagonist activity at mouse CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 498.03, ALogP 4.47, HBA 8, HBD 2, PSA 82.98, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(OC)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: WOMWTCFFKLQKJG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 512.05, ALogP 5.12, HBA 8, HBD 1, PSA 71.98, QED 0.47
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(CO)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: MMYMTFWMJSXBLE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P51680
Assay: Antagonist activity at mouse CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 512.05, ALogP 4.72, HBA 8, HBD 2, PSA 82.98, QED 0.47
Compound (SMILES): COCC1CCCN(C2CCN(c3nc(Nc4ccc(Cl)cc4)c4cc(OC)c(OC)cc4n3)CC2)C1
InChIKey: IUJUWXIRDRYWGN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P51680
Assay: Antagonist activity at mouse CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 526.08, ALogP 5.37, HBA 8, HBD 1, PSA 71.98, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1
InChIKey: JVYWSDGZGNKUKM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.48, ALogP 2.4, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): CN(C)CC(=O)N(C)c1ccc2[nH]c(-c3c(N)c4ccccc4[nH]c3=O)nc2c1
InChIKey: WNVADWMUVOLRPY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 390.45, ALogP 2.18, HBA 5, HBD 3, PSA 111.11, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Binding constant for FLT4 kinase domain
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5c(Cl)cccc5[nH]c4=O)nc3c2)CC1
InChIKey: HWEVEQFMAGTKGM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 408.89, ALogP 3.06, HBA 5, HBD 3, PSA 94.04, QED 0.47
Compound (SMILES): Cc1cccc2[nH]c(=O)c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c(N)c12
InChIKey: JJNUVTXMRDPOPO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 388.48, ALogP 2.71, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): c1cc(OCC2CN(C3CCC3)CCO2)ccc1CN1CCOCC1
InChIKey: LKJMWTSWMDOVIJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 346.47, ALogP 2.15, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): c1cc(OCC2CN(C3CCCC3)CCO2)ccc1CN1CCOCC1
InChIKey: CCLHRWBVZOMXEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 360.5, ALogP 2.54, HBA 5, HBD 0, PSA 34.17, QED 0.78
Compound (SMILES): COc1cccc(/C=C2\SC(=O)NC2=O)c1
InChIKey: IPQWMGNQGDHUJR-TWGQIWQCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 235.26, ALogP 2.02, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: FONFGNGCCZIGRM-YFHOEESVSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 248.31, ALogP 2.08, HBA 4, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(F)cc2)S1
InChIKey: XQEXVSOHLCLCFH-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 223.23, ALogP 2.15, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CNc1cccc2[nH]c(=O)c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c(N)c12
InChIKey: JAAZVIPSQFETPP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.49, ALogP 2.45, HBA 6, HBD 4, PSA 106.07, QED 0.42
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(F)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: YCNDQMGBKRXDNQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(Cl)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: ZDEYUKODQZFZIK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.89, ALogP 3.06, HBA 5, HBD 3, PSA 94.04, QED 0.47
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(N)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: OPRRAWCDBYHFFP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.46, ALogP 1.99, HBA 6, HBD 4, PSA 120.06, QED 0.39
Compound (SMILES): CC1(Cc2ccccc2)COc2cc(C(=O)N3CCCCC3)ccc21
InChIKey: ZEMCXAZYSOBAGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP55940 from rat CB2 receptor expressed in CHO-K1 cells by liquid scintillation spectrophotometry
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.45, ALogP 4.21, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1
InChIKey: CAGHIASAHLPQMS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 252.28, ALogP 1.76, HBA 6, HBD 1, PSA 68, QED 0.77
Compound (SMILES): CC(C)N1CCOC(COc2cccc(CN3CCOCC3)c2)C1
InChIKey: KGTSNEQWKPVWKC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 334.46, ALogP 2.01, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): c1cc(CN2CCOCC2)cc(OCC2CN(C3CCC3)CCO2)c1
InChIKey: NIPMSTUGWAGNHI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 346.47, ALogP 2.15, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): Clc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIKey: CDWXZILKRXSANI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 291.74, ALogP 5, HBA 1, HBD 2, PSA 44.47, QED 0.41
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(F)c2)S1
InChIKey: FHRKKLBIQCOIMF-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 223.23, ALogP 2.15, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(Br)c2)S1
InChIKey: ULWSONREDISANN-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.13, ALogP 2.77, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(CO)C4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: VQVJOORGRHBCAX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.68, ALogP 4.45, HBA 8, HBD 2, PSA 82.98, QED 0.54
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(N(C)C)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: STYDJMQKMJBSLF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.52, ALogP 2.47, HBA 6, HBD 3, PSA 97.28, QED 0.47
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(NC(=O)c6ccccc6)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: ONIQLXFRKQNCJV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 493.57, ALogP 3.66, HBA 6, HBD 4, PSA 123.14, QED 0.3
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(NCc6ccccc6)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: PWPWTOPEJWNZOA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 479.59, ALogP 4.02, HBA 6, HBD 4, PSA 106.07, QED 0.3
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(C(=O)NCc6ccccc6)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: ZJQHYAYIOMPFGN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 507.6, ALogP 3.34, HBA 6, HBD 4, PSA 123.14, QED 0.29
Compound (SMILES): CCCn1cc(C(=O)c2ccc(C)c3ccccc23)c2ccccc21
InChIKey: DUBUGSKBMMXSOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 1054.39 nM (pChEMBL 5.980000019073486)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2)CC1
InChIKey: AUAUBVTWWCYNPP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.46, ALogP 2.68, HBA 8, HBD 1, PSA 74.48, QED 0.58
Compound (SMILES): c1cc(OCC2CN(C3CCCC3)CCO2)ccc1CN1CCCC1
InChIKey: PBMWBJNBIVVHNL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 344.5, ALogP 3.3, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): c1cc(OCC2CN(C3CCCC3)CCO2)ccc1CN1CCCCC1
InChIKey: XXHIGGQEZHTJEU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 0.1479 nM (pChEMBL 9.829999923706055)
Descriptors: MW 358.53, ALogP 3.69, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): c1cc(OC[C@H]2CN(C3CCCC3)CCO2)ccc1CN1CCOCC1
InChIKey: CCLHRWBVZOMXEV-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 360.5, ALogP 2.54, HBA 5, HBD 0, PSA 34.17, QED 0.78
Compound (SMILES): COc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIKey: ACUNYYFYYWOKOD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 287.32, ALogP 4.36, HBA 2, HBD 2, PSA 53.7, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(CO)C4)CC3)nc(NCc3ccc(Cl)cc3)c2cc1OC
InChIKey: JUTQNVZXCFFRSI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 526.08, ALogP 4.59, HBA 8, HBD 2, PSA 82.98, QED 0.44
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5ccc(F)cc5[nH]c4=O)nc3c2)CC1
InChIKey: KTZAHPAGCSCZTG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CNc1ccc2c(N)c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c(=O)[nH]c2c1
InChIKey: CAAQXWCBWGARSL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.49, ALogP 2.45, HBA 6, HBD 4, PSA 106.07, QED 0.42
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cccc(F)c5[nH]c4=O)nc3c2)CC1
InChIKey: XALNEEALNAULMH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(F)c(F)cc5[nH]c4=O)nc3c2)CC1
InChIKey: RWBSHLPMAISSHT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.43, ALogP 2.68, HBA 5, HBD 3, PSA 94.04, QED 0.47
Compound (SMILES): CCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: PUBXDTLETUTKIJ-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membranes after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 3134 nM (pChEMBL 5.5)
Descriptors: MW 370.58, ALogP 7.16, HBA 2, HBD 0, PSA 18.46, QED 0.39
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2c(OC)ccc3ccccc23)c2ccccc21
InChIKey: POCUOUJJUBHVTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 385.51, ALogP 6.53, HBA 3, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): c1cc(OC[C@@H]2CN(C3CCCC3)CCO2)ccc1CN1CCOCC1
InChIKey: CCLHRWBVZOMXEV-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 360.5, ALogP 2.54, HBA 5, HBD 0, PSA 34.17, QED 0.78
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIKey: GTORRVVNCWSJKS-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): N#Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: AFUIBDRITZEBAF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by scintillation spectrometry
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 402.5, ALogP 3.64, HBA 5, HBD 1, PSA 72.51, QED 0.61
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChIKey: XFCLJVABOIYOMF-QPLCGJKRSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Zaire ebolavirus (strain Mayinga-76) (ZEBOV) (Zaire Ebola virus)
UniProt: Q05320
Assay: Binding affinity to EBOV Mayinga, Zaire, 1976 envelope glycoprotein extracellular domain T42A mutant tagged with 6xHis/foldon trimerization sequence from the bacteriophage T4 fibritin at C terminal expressed in HEK293T cells at pH 5.2 by SYPRO orange dye-based fluorescence assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.97, ALogP 6.22, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)NC12CC3(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C3)C1)C2
InChIKey: RJGQWQPBVRGEAH-NDAKHDILSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human PC3 cells assessed as cell surface binding in Tris-buffered saline buffer
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1347.2
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)NC12CC3(CCC=O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C3)C1)C2
InChIKey: UHBBAYIPBQDQCJ-VDBHKRJNSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in presence of 100% calf serum
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1151.14
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)NC12CC3(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C3)C1)C2
InChIKey: NDYYDFAZSNLCTN-LLQFKQOXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in presence of 100% calf serum
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1460.36
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5c(F)cc(F)cc5[nH]c4=O)nc3c2)CC1
InChIKey: GGBRKXPKWAKIAS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.43, ALogP 2.68, HBA 5, HBD 3, PSA 94.04, QED 0.47
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(F)c(N(C)C)cc5[nH]c4=O)nc3c2)CC1
InChIKey: FHBAYWUJAVGYJR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.51, ALogP 2.61, HBA 6, HBD 3, PSA 97.28, QED 0.46
Compound (SMILES): CN1CCN(c2cccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c23)CC1
InChIKey: BBEVMAFPVMSMEU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 374.45, ALogP 2.41, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): CN1CCCC(Oc2cccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c23)C1
InChIKey: CTUHJNJXPMROFF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 389.46, ALogP 3.13, HBA 5, HBD 3, PSA 100.03, QED 0.5
Compound (SMILES): c1ccc2[nH]c(-c3cc[nH]n3)nc2c1
InChIKey: IYTGPPNUOLLGBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 184.2, ALogP 1.95, HBA 2, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): CC(=O)Nc1c[nH]nc1-c1nc2ccccc2[nH]1
InChIKey: LEFKZSWCBZBDLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: FPKSFXFWECAIBR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 303.33, ALogP 3.21, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)c1ccccc1
InChIKey: CMEKRUHUVGTVLK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.46, ALogP 3.04, HBA 5, HBD 3, PSA 98.93, QED 0.48
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccc(F)cc1
InChIKey: AKIIIZOJWRPEPQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 420.45, ALogP 3.18, HBA 5, HBD 3, PSA 98.93, QED 0.46
Compound (SMILES): c1cc(-c2cnn3nc(N4CCOCC4)ccc23)nc(NC2CC2)n1
InChIKey: RLKIXFRFDGFKOP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 4606.1 nM (pChEMBL 5.340000152587891)
Descriptors: MW 337.39, ALogP 1.6, HBA 8, HBD 1, PSA 80.47, QED 0.77
Compound (SMILES): FC(F)(F)CNc1nccc(-c2cnn3ncccc23)n1
InChIKey: JOSDAWJORYYQIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.24, ALogP 2.16, HBA 6, HBD 1, PSA 68, QED 0.8
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1
InChIKey: JMYVVZJJTRVCDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus by scintillation spectrometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.41, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cc2ccccc2cn1
InChIKey: UPKZNVQHJZHSGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus by scintillation spectrometry
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 422.96, ALogP 4.22, HBA 4, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): COc1cccc2cc3n(c12)CCN(CCCCNC(=O)C1=Cc2ccccc2CN1)C3
InChIKey: AKMKMWQSLNWMNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus by scintillation spectrometry
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.55, ALogP 3.51, HBA 5, HBD 2, PSA 58.53, QED 0.56
Compound (SMILES): COc1cccc2c1C1CCN(CCCCNC(=O)C3=Cc4ccccc4CN3)CC1=N2
InChIKey: ULYVPXBJTVSSBH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by scintillation spectrometry
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.55, ALogP 3.61, HBA 5, HBD 2, PSA 65.96, QED 0.66
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: YHRLBNOQGFVSSK-GGXWVIOLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1035.33
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: ZZASEPMMGWJWOV-YUMQZZPRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 319.31, ALogP -0.81, HBA 5, HBD 6, PSA 179.05, QED 0.27