lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnn2n1
InChIKey: AJLPDJZYNSSQJO-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.54, ALogP 3.47, HBA 9, HBD 1, PSA 83.71, QED 0.48
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1
InChIKey: GBRORGYPYNNDGL-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.57, ALogP 2.07, HBA 11, HBD 2, PSA 113.17, QED 0.36
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(Cl)ccc1N(C)C)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: IWOWCZWQGVGGSK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.02, ALogP 3.49, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: XVLFGOHQYXKNSU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.98, ALogP 3.73, HBA 5, HBD 0, PSA 76.15, QED 0.58
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(C(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: XRBOJBCFKPYFBP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 483.03, ALogP 4.54, HBA 5, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(N(CC)CC)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: SMQQXFDYSJEWEM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 2405 nM (pChEMBL 5.619999885559082)
Descriptors: MW 512.07, ALogP 4.27, HBA 6, HBD 0, PSA 79.39, QED 0.42
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc(C#C[C@@H]5CCCN5)sc34)cc2Cl)c1
InChIKey: FNYHTKUCTLSINN-SFHVURJKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 478.98, ALogP 5.91, HBA 6, HBD 2, PSA 59.07, QED 0.35
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc(C#C[C@H]5CCCN5)sc34)cc2Cl)c1
InChIKey: FNYHTKUCTLSINN-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 478.98, ALogP 5.91, HBA 6, HBD 2, PSA 59.07, QED 0.35
Compound (SMILES): COCCN1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
InChIKey: WAFFZBGYOIPMFM-JOCHJYFZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 537.06, ALogP 6.27, HBA 7, HBD 1, PSA 59.51, QED 0.27
Compound (SMILES): O=C(CN1CCCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: HRJIEWRZLGFGAR-UHFFFAOYSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 559.63, ALogP 2.9, HBA 6, HBD 1, PSA 103.86, QED 0.56
Compound (SMILES): O=C(CN1CCOCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: DZZDRRLIAVIQQC-UHFFFAOYSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 575.63, ALogP 2.14, HBA 7, HBD 1, PSA 113.09, QED 0.54
Compound (SMILES): O=C(CN1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: KHJCNXWNUWJMQA-UHFFFAOYSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 574.65, ALogP 1.71, HBA 7, HBD 2, PSA 115.89, QED 0.52
Compound (SMILES): CN1CCN(c2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: QMTPGEKECKOWFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 473.8, ALogP 5.19, HBA 6, HBD 0, PSA 50.08, QED 0.41
Compound (SMILES): Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(NN4CCCCC4)ncnc32)cc1
InChIKey: JHPCUAOEZFKOGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 473.8, ALogP 6.26, HBA 6, HBD 1, PSA 58.87, QED 0.38
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
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: Displacement of [125I]CCK-26-33 from CCK2R-MOPR coexpressed in CHO cells
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
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: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding affinity to ROCK2 by fluorescence polarization assay
Measurement: Kd = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 890.02, ALogP -4.13, HBA 16, HBD 15, PSA 431.7, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: KFJBBCJEBVHMMY-KRNUZZCISA-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 705.78, ALogP -4.31, HBA 14, HBD 13, PSA 373.5, QED 0.04
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: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding affinity to ROCK2 by fluorescence polarization assay
Measurement: Kd = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.4, ALogP -1.81, HBA 10, HBD 5, PSA 191.5, QED 0.32
Compound (SMILES): CC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: MXVHYHSXVGUFLG-UHFFFAOYSA-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 286.38, ALogP 2.03, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCCN1
InChIKey: JOCGPVNERHRBMY-UHFFFAOYSA-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 258.32, ALogP 1.65, HBA 3, HBD 3, PSA 83.8, QED 0.77
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCCCN3)nc12
InChIKey: QRGBDUGNPYKQHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 244.3, ALogP 1.48, HBA 3, HBD 3, PSA 83.8, QED 0.75
Compound (SMILES): CCCN1CCCCC1(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: TUJCKTUZCVMCML-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 300.41, ALogP 2.77, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CCCN1CCCCC1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: ZAYFJAYEEOETOQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 286.38, ALogP 2.6, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCNCC1
InChIKey: IGALKCLCCJJLOJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 272.35, ALogP 1.69, HBA 3, HBD 3, PSA 83.8, QED 0.78
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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 470.46, ALogP 4.18, HBA 3, HBD 1, PSA 49.57, QED 0.69
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(N(C)CC)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: LUNZEQYEAOZSDT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 498.05, ALogP 3.88, HBA 6, HBD 0, PSA 79.39, QED 0.47
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(N2CCCC2)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: MYBQPXXUAPFSBW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 510.06, ALogP 4.02, HBA 6, HBD 0, PSA 79.39, QED 0.48
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(-n2cccc2)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: BYDRJTSSNUDNDM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1161 nM (pChEMBL 5.929999828338623)
Descriptors: MW 506.02, ALogP 4.21, HBA 6, HBD 0, PSA 81.08, QED 0.41
Compound (SMILES): CCN(CC)C(=O)CN(c1cc2c(C)nsc2cc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: ZPBRRONLQIUFGU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 512.05, ALogP 4.34, HBA 7, HBD 0, PSA 89.04, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
InChIKey: GJDNPLFIVITRLH-HXUWFJFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 557.07, ALogP 5.58, HBA 7, HBD 1, PSA 84.42, QED 0.31
Compound (SMILES): CC(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
InChIKey: SJNOIJITAJHKOV-OAQYLSRUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 521.02, ALogP 6.17, HBA 6, HBD 1, PSA 67.35, QED 0.32
Compound (SMILES): COC(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
InChIKey: PQJQRBWLIHKVMV-HXUWFJFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 537.02, ALogP 6.39, HBA 7, HBD 1, PSA 76.58, QED 0.3
Compound (SMILES): O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: SUSUDFJYOFEUFG-IEBWSBKVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.98, ALogP 4.88, HBA 7, HBD 3, PSA 79.3, QED 0.34
Compound (SMILES): O=c1c([C@@H](c2ccc(Br)cc2)n2ccnc2)coc2ccccc12
InChIKey: CRDMIHRISHLNPC-GOSISDBHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 381.23, ALogP 4.39, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=C(Cn1ccnc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: UEBXCNMAUOGYOC-UHFFFAOYSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 556.59, ALogP 2.7, HBA 7, HBD 1, PSA 118.44, QED 0.48
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: 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 = 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: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 645.72, ALogP 4.21, HBA 7, HBD 1, PSA 130.16, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: AFFKILKRCQTYFJ-QFIPXVFZSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 659.71, ALogP 3.73, HBA 8, HBD 1, PSA 147.23, QED 0.49
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: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 545.61, ALogP 2.56, HBA 6, HBD 2, PSA 112.65, QED 0.58
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)N1
InChIKey: QEZJBOCRIJFLSU-IBGZPJMESA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 559.59, ALogP 2.09, HBA 6, HBD 2, PSA 129.72, QED 0.56
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: Displacement of [3H]SR141716A from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.81, ALogP 7.19, HBA 5, HBD 1, PSA 55.63, QED 0.34
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2cccc(OC)c12
InChIKey: TWUFGLWMAXGSGS-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by ELISA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 397.4, ALogP 4.03, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(F)c2)c2cccc(OC)c12
InChIKey: HLBHMUUNXSMTGA-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by ELISA
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 397.4, ALogP 4.03, HBA 6, HBD 1, PSA 77.76, QED 0.28
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: Displacement of [3H]DAMGO from CCK2R-MOPR coexpressed in CHO cells
Measurement: Ki = 0.0407 nM (pChEMBL 10.390000343322754)
Descriptors: MW 617.7, ALogP -1.55, HBA 10, HBD 6, PSA 187.79, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: MFWXFNOXLDIPDQ-YSTOQKLRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]c(RGDyK) form integrin alphaVbeta3 receptor in human U87MG cells
Measurement: IC50 = 11.19 nM (pChEMBL 7.949999809265137)
Descriptors: MW 619.68, ALogP -3.13, HBA 9, HBD 11, PSA 290.95, QED 0.06
Compound (SMILES): Cn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: LHVLYDTWLCHLHP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
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: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding affinity to ROCK2 by fluorescence polarization assay
Measurement: Kd = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 549.59, ALogP -3.06, HBA 12, HBD 9, PSA 282.5, QED 0.06
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCN1
InChIKey: YVKBOZCWSWAIOC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 230.27, ALogP 0.87, HBA 3, HBD 3, PSA 83.8, QED 0.72
Compound (SMILES): CC(C)N1CCC1(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: GVDAQOCOWNDZSS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 272.35, ALogP 1.99, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CC(C)N1CC(C)(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: FTZIRHPRWCGCTG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 272.35, ALogP 1.64, HBA 3, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CC(C)N1CCCC1(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: RJELEZQKILTGCW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 286.38, ALogP 2.38, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1C1CCC1
InChIKey: IGZLGFQFXDRWON-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 298.39, ALogP 2.53, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: WSPJCXDAFUSHQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human muscarinic M1 receptor
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 532.53, ALogP 6.93, HBA 2, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): CCN(C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1cccc(C)n1
InChIKey: QHQFOBUXHCEYNJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 547.08, ALogP 4.38, HBA 7, HBD 0, PSA 92.28, QED 0.37
Compound (SMILES): CCN(C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1cnc(C)cn1
InChIKey: ZRZRIQACDKFLPN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.07, ALogP 3.77, HBA 8, HBD 0, PSA 105.17, QED 0.38
Compound (SMILES): CCN(C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccn(C)n1
InChIKey: RHNCEVPYSOOJRS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 536.05, ALogP 3.41, HBA 8, HBD 0, PSA 97.21, QED 0.39
Compound (SMILES): CCN(C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1cc(C)n(C)n1
InChIKey: UWSLMTIROKRJOV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.08, ALogP 3.71, HBA 8, HBD 0, PSA 97.21, QED 0.38
Compound (SMILES): CCO[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: SFLDOYMGTGAPKO-TZIWHRDSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 523.03, ALogP 5.92, HBA 7, HBD 2, PSA 68.3, QED 0.29
Compound (SMILES): CS(=O)(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: SHMDVAIGKWZURP-UYAOXDASSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 573.07, ALogP 4.86, HBA 9, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): CCC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: MKBPBVLIFVBKCV-TZIWHRDSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 551.04, ALogP 5.84, HBA 8, HBD 2, PSA 85.37, QED 0.22
Compound (SMILES): O=c1c([C@H](c2ccc([N+](=O)[O-])cc2)n2ccnc2)coc2ccccc12
InChIKey: GQUCRMYPRQVAIK-SFHVURJKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 347.33, ALogP 3.54, HBA 6, HBD 0, PSA 91.17, QED 0.42
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: OFNCRSCSSBSRLH-QFIPXVFZSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 587.64, ALogP 2.82, HBA 6, HBD 1, PSA 120.93, QED 0.56
Compound (SMILES): CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: JFPHZEPZNXSNSJ-QHCPKHFHSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 615.7, ALogP 3.45, HBA 6, HBD 1, PSA 120.93, QED 0.51
Compound (SMILES): CC(C)(C)C(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: JFLCMQLJIGPPDH-QHCPKHFHSA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 629.72, ALogP 3.84, HBA 6, HBD 1, PSA 120.93, QED 0.52
Compound (SMILES): CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: WNOXBWBWUOWWNS-DEOSSOPVSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 643.75, ALogP 4.23, HBA 6, HBD 1, PSA 120.93, QED 0.48
Compound (SMILES): CN(C)CC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: CVIGLQTTWLTQEY-QHCPKHFHSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 630.71, ALogP 2.36, HBA 7, HBD 1, PSA 124.17, QED 0.48
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)C1CCCCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: UEYJJECWJGJDKU-SANMLTNESA-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 655.76, ALogP 4.38, HBA 6, HBD 1, PSA 120.93, QED 0.47
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)c1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: LXMVIRZQJKZCNH-SANMLTNESA-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 649.71, ALogP 4.11, HBA 6, HBD 1, PSA 120.93, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
InChIKey: IXLRWKPASUYBNA-NDEPHWFRSA-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 692.78, ALogP 4.18, HBA 7, HBD 1, PSA 124.17, QED 0.38
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)c1ccncc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: WAWYMBXODUTKBX-VWLOTQADSA-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 650.7, ALogP 3.51, HBA 7, HBD 1, PSA 133.82, QED 0.41
Compound (SMILES): CCNC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: XIZVLGVGWZCHHV-QFIPXVFZSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 616.68, ALogP 3, HBA 6, HBD 2, PSA 132.96, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: IVGIETSLCFMRPI-QHCPKHFHSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 644.74, ALogP 3.78, HBA 6, HBD 2, PSA 132.96, QED 0.49
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)Nc1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: XVNXQYZVQVAWDS-SANMLTNESA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 664.73, ALogP 4.5, HBA 6, HBD 2, PSA 132.96, QED 0.38
Compound (SMILES): Oc1csc(Cc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1
InChIKey: QOOSZVJRQSFDSU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.47, ALogP 5.23, HBA 5, HBD 1, PSA 46.01, QED 0.55
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(F)c2F)c2cccc(OC)c12
InChIKey: VHLTXPGJAPSEAN-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 415.39, ALogP 4.16, HBA 6, HBD 1, PSA 77.76, QED 0.27
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2F)c2cccc(OC)c12
InChIKey: YWZCLODXYXEOJW-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by ELISA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 415.39, ALogP 4.16, HBA 6, HBD 1, PSA 77.76, QED 0.27
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)ccc2F)c2cccc(OC)c12
InChIKey: BWGHHWSYJIRSQP-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.39, ALogP 4.16, HBA 6, HBD 1, PSA 77.76, QED 0.27
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2c(F)cccc2F)c2cccc(OC)c12
InChIKey: MFNXYTUSFKARCS-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 415.39, ALogP 4.16, HBA 6, HBD 1, PSA 77.76, QED 0.27
Compound (SMILES): CNc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: QVGVBYVGAVEJHP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding affinity to ROCK2 by fluorescence polarization assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
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: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding affinity to ROCK2 by fluorescence polarization assay
Measurement: Kd < 1 nM (pChEMBL 9)
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: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding affinity to ROCK2 by fluorescence polarization assay
Measurement: Kd < 1 nM (pChEMBL 9)
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: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding affinity to ROCK2 by fluorescence polarization assay
Measurement: Kd = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 872.05, ALogP -2.44, HBA 14, HBD 14, PSA 402.24, QED 0.02
Compound (SMILES): CN1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: QGTORHVYPPNMGU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 258.32, ALogP 1.25, HBA 3, HBD 2, PSA 75.01, QED 0.85
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCN(Cc2ccccc2F)C1
InChIKey: BCCUYXQTHHGUHR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.41, ALogP 2.96, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCN(CCc2ccccc2)C1
InChIKey: JIMJKXHFKCOLAA-UHFFFAOYSA-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 348.45, ALogP 2.87, HBA 3, HBD 2, PSA 75.01, QED 0.74
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCC(=O)N1
InChIKey: NAVOZIXRUWOAFW-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 258.28, ALogP 0.79, HBA 3, HBD 3, PSA 100.87, QED 0.74
Compound (SMILES): CCC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: MVDCUNZAZJKMCP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 258.32, ALogP 1.65, HBA 3, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): CCC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1C(C)C
InChIKey: XHKSZQPKWNRLCP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.41, ALogP 2.77, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): O=C1CCC(c2ccc(F)cc2F)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: BJFMBQBPMWUGFF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.35, ALogP 4.31, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NCC3CCNCC3)s2)o1
InChIKey: SELYMTMAYFSILA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human HCT116 cells assessed as phosphor-ser2 level of RNA polymerase 2 after 16 hrs by high content cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.56, ALogP 4.13, HBA 7, HBD 2, PSA 62.98, QED 0.75
Compound (SMILES): CCN(C(=O)CN(c1cc2c(C)nsc2cc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccccn1
InChIKey: MVBFCYKQJURDCE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 561.09, ALogP 4.92, HBA 8, HBD 0, PSA 101.93, QED 0.29
Compound (SMILES): CCN(C(=O)CN(c1cc2c(C)nsc2cc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1cccc(C)n1
InChIKey: KGULASVFSCTHIO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 575.11, ALogP 5.23, HBA 8, HBD 0, PSA 101.93, QED 0.27
Compound (SMILES): CCOC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: DRBUBMJZARVZMC-TZIWHRDSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 567.04, ALogP 6.06, HBA 9, HBD 2, PSA 94.6, QED 0.21
Compound (SMILES): CN(C)C(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: SCZIDLPYDKQSDR-QFIPXVFZSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 616.68, ALogP 2.95, HBA 6, HBD 1, PSA 124.17, QED 0.53
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: RIBOGOWWMKNBLE-DEOSSOPVSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 658.72, ALogP 2.72, HBA 7, HBD 1, PSA 133.4, QED 0.5
Compound (SMILES): CN1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: KFRQUJGHHZKEBM-NRFANRHFSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 559.63, ALogP 2.9, HBA 6, HBD 1, PSA 103.86, QED 0.58
Compound (SMILES): CC(C)(C)CCN1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: NRLJWPWRBPODBR-VWLOTQADSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 629.77, ALogP 4.71, HBA 6, HBD 1, PSA 103.86, QED 0.45
Compound (SMILES): O=C([C@@H]1CCCN1CC1CCCCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: QWHSQMJRLKQTCQ-MHZLTWQESA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 641.78, ALogP 4.85, HBA 6, HBD 1, PSA 103.86, QED 0.44
Compound (SMILES): O=C([C@@H]1CCCN1Cc1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: SGJFKFRGJLVMQE-MHZLTWQESA-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 635.73, ALogP 4.47, HBA 6, HBD 1, PSA 103.86, QED 0.39
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(F)c2)c2cccc(OC)c12
InChIKey: VOEVKDYTVDOQCK-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by ELISA
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 415.39, ALogP 4.16, HBA 6, HBD 1, PSA 77.76, QED 0.27
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)cc(F)c2)c2cccc(OC)c12
InChIKey: KBTGSUGOPOLDRS-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by ELISA
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 415.39, ALogP 4.16, HBA 6, HBD 1, PSA 77.76, QED 0.27
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(F)c2F)c2cccc(OC)c12
InChIKey: DJKGZPGDZIJHFB-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by ELISA
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 433.38, ALogP 4.3, HBA 6, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2c(F)ccc(F)c2F)c2cccc(OC)c12
InChIKey: JKXYZORDWPTUMV-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by ELISA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 433.38, ALogP 4.3, HBA 6, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): O=c1[nH]c2ccccc2c(NCC2CCNCC2)c1-c1nc2ccccc2[nH]1
InChIKey: WEZLSLVHHILOGK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 373.46, ALogP 3.48, HBA 4, HBD 4, PSA 85.6, QED 0.44