lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCCN(C)C)ncn1
InChIKey: UOJUQBSCCIRCHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 602.66, ALogP 6.89, HBA 8, HBD 3, PSA 100, QED 0.14
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: FITNUKNIUJHPPH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 630.72, ALogP 7.67, HBA 8, HBD 3, PSA 100, QED 0.11
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCC2COCCN2)ncn1
InChIKey: XPIADKIXMMYTSD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 630.67, ALogP 6.32, HBA 9, HBD 4, PSA 118.02, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCC2CCCN2)ncn1
InChIKey: PTTXMHGPBHSAPT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 600.65, ALogP 6.69, HBA 8, HBD 4, PSA 108.79, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N[C@H]2CC[C@H](N)CC2)ncn1
InChIKey: REZFVUNAFUHYBW-YHBQERECSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 600.65, ALogP 6.82, HBA 8, HBD 4, PSA 122.78, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NC2CCN(C)CC2)ncn1
InChIKey: QQVLIPDYPZXRET-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 600.65, ALogP 6.64, HBA 8, HBD 3, PSA 100, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCc2ccccn2)ncn1
InChIKey: GLYDCPPHXDVIKA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 608.63, ALogP 7.19, HBA 8, HBD 3, PSA 109.65, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N2CCOCC2)ncn1
InChIKey: GGEALBVZDVXUND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.58, ALogP 5.98, HBA 8, HBD 2, PSA 97.2, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCN(C)CC2)ncn1
InChIKey: DUSWCXDALWVDSK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 629.69, ALogP 5.8, HBA 9, HBD 3, PSA 103.24, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN2CCN(C)CC2)ncn1
InChIKey: FILQIUCXPQZUON-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 643.72, ALogP 6.19, HBA 9, HBD 3, PSA 103.24, QED 0.16
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: FEYCSGXJKLRPJH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.43, ALogP 3.36, HBA 4, HBD 3, PSA 84.49, QED 0.59
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(Cc2ccccn2)CC1
InChIKey: UNNCONODDKFEGJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.46, ALogP 2.34, HBA 4, HBD 3, PSA 84.49, QED 0.64
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: SWLPZDSHBZDWFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 429.52, ALogP 3.49, HBA 4, HBD 3, PSA 84.49, QED 0.45
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OC[C@@]1(O)c3ccc4c(c3O[C@@H]21)C=CC(C)(C)O4
InChIKey: CMHGFGMNRHHGSN-UKILVPOCSA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 19480 nM (pChEMBL 4.710000038146973)
Descriptors: MW 406.48, ALogP 4.8, HBA 5, HBD 2, PSA 68.15, QED 0.7
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChIKey: AZLNYSCXKUKIRV-JXFKEZNVSA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 11590 nM (pChEMBL 4.940000057220459)
Descriptors: MW 324.38, ALogP 4.22, HBA 4, HBD 2, PSA 58.92, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCO)ncn1
InChIKey: HHVUDVWMACNSOB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 547.54, ALogP 5.54, HBA 8, HBD 4, PSA 116.99, QED 0.2
Compound (SMILES): COCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: WLXHZMYOVDOALX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 561.57, ALogP 6.2, HBA 8, HBD 3, PSA 105.99, QED 0.18
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1
InChIKey: SEEFGSATQFGPPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 449.52, ALogP 5.01, HBA 7, HBD 3, PSA 110.75, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: OYFMIXVMTCYDNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.57, ALogP 5.83, HBA 7, HBD 3, PSA 110.75, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: ZVIKAJOZJVAHPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.6, ALogP 6, HBA 7, HBD 3, PSA 110.75, QED 0.28
Compound (SMILES): CN(C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIKey: AIWJVLQNYNCDSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 515.54, ALogP 6.4, HBA 5, HBD 1, PSA 62.53, QED 0.28
Compound (SMILES): COc1ccc2c(c1CC=C(C)C)O[C@H]1c3cc(CC=C(C)C)c(O)cc3OC[C@@]21O
InChIKey: OOAXWUFECWLVEQ-IZZNHLLZSA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 27740 nM (pChEMBL 4.559999942779541)
Descriptors: MW 422.52, ALogP 5.13, HBA 5, HBD 2, PSA 68.15, QED 0.65
Compound (SMILES): Cc1c(C)n(C[C@H]2C[C@@H]2C)c2c(OCc3ccc(F)cc3)nncc12
InChIKey: NXPLYKRKIFPEOA-BLLLJJGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 339.41, ALogP 4.42, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(OC(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: GLDQJVYQRVZJIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 501.5, ALogP 5.3, HBA 8, HBD 3, PSA 119.98, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Br)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: JCBOASBUXVOTSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 514.39, ALogP 5.46, HBA 7, HBD 3, PSA 110.75, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: LAXDODUPLVBDLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 503.49, ALogP 5.72, HBA 7, HBD 3, PSA 110.75, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: PEZXRLMFGPTMLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.94, ALogP 5.36, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)cc1
InChIKey: MZPDPRITYJNRSG-ZEQRLZLVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 474.57, ALogP 4.72, HBA 7, HBD 1, PSA 69.79, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)c1
InChIKey: KZXMFJORGLUXJN-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.83, ALogP 5.15, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C
InChIKey: PBDWKKSYCSLCRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by HTRF assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 525.03, ALogP 5.45, HBA 6, HBD 3, PSA 95.17, QED 0.24
Compound (SMILES): Cc1cccc(C)c1COc1cccn2c(C)c(C)nc12
InChIKey: ZZHNYWHADLVCEP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 280.37, ALogP 4.15, HBA 3, HBD 0, PSA 26.53, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1nccn2c(C)c(C)cc12
InChIKey: QWOUZMOGMXMQHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 279.39, ALogP 4.18, HBA 3, HBD 1, PSA 29.33, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1
InChIKey: DXZISSBXMPGCOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.52, ALogP 4.71, HBA 8, HBD 3, PSA 119.98, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: UCLFQWJFRASMCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.49, ALogP 4.7, HBA 7, HBD 3, PSA 110.75, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cnccc23)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: RLIRAMLOVOAWPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 7836 nM (pChEMBL 5.110000133514404)
Descriptors: MW 486.54, ALogP 5.25, HBA 8, HBD 3, PSA 123.64, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(N)=O)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: QCKKIWHJTVEYAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.52, ALogP 3.8, HBA 8, HBD 4, PSA 153.84, QED 0.29
Compound (SMILES): c1ccc2sc(NCCc3ccc(NC4=NCCS4)cc3)nc2c1
InChIKey: FTGKJTDOICYFTN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]human PP from human NPY4 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.5, ALogP 4.47, HBA 6, HBD 2, PSA 49.31, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: LREJPDVGVCQBEA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.08, ALogP 4.75, HBA 7, HBD 3, PSA 98.41, QED 0.24
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(C)CC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: QXWHKOZXCRDBND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.05, ALogP 4.36, HBA 7, HBD 3, PSA 98.41, QED 0.28
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: CDDJNPZYBJNIRP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by HTRF assay
Measurement: IC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 539.01, ALogP 4.44, HBA 7, HBD 3, PSA 104.4, QED 0.29
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: ZFGXZJKLOFCECI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.79, ALogP 4.91, HBA 4, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: WZOVTPHXONVIIJ-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.47, ALogP 4.75, HBA 6, HBD 2, PSA 76.72, QED 0.46
Compound (SMILES): Cc1cc2c(cc1C)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1C(c1ccco1)N2
InChIKey: BRSQCQHAQUNBOC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.51, ALogP 4.42, HBA 7, HBD 1, PSA 74.1, QED 0.43
Compound (SMILES): Cc1ccc(C2Nc3cc(C)c(C)cc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIKey: GERAFLWFPBDYKU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 466.54, ALogP 4.73, HBA 7, HBD 1, PSA 74.1, QED 0.41
Compound (SMILES): O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1
InChIKey: ZWVCUFJZBBAOFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.84, ALogP 4.38, HBA 6, HBD 2, PSA 84.73, QED 0.48
Compound (SMILES): Cc1cccc(O)c1C(=O)C1=CCCN2CCC[C@@H]12
InChIKey: KNSLYJICIDVPEX-ZDUSSCGKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 257.33, ALogP 2.68, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)nc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: UIUZKLJPZRUSAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 462.31, ALogP 4.21, HBA 5, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1Cc1ccccc1
InChIKey: YGYQFJDPVAAZHI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 561.56, ALogP 6.76, HBA 4, HBD 1, PSA 40.51, QED 0.23
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1CC1CCCCC1
InChIKey: QGNZYFIQHWYSHD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 567.61, ALogP 7.29, HBA 4, HBD 1, PSA 40.51, QED 0.28
Compound (SMILES): Cc1[nH]c(-c2ccccc2)cc1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RADDITPPNPJVNF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 457.41, ALogP 4.85, HBA 3, HBD 2, PSA 51.37, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: SUYPLBXTJNBFTI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 471.43, ALogP 4.86, HBA 4, HBD 1, PSA 40.51, QED 0.56
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3[nH]ncc3c2)ncn1
InChIKey: HAKUBDUVAGUCGC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 350.43, ALogP 3.23, HBA 5, HBD 2, PSA 86.8, QED 0.68
Compound (SMILES): Oc1ccc(Nc2nc(-c3cccs3)cs2)cc1
InChIKey: CYHUWUQCNGKSKF-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.37, ALogP 4.32, HBA 5, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: RUQPVADMLMMXDR-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human U87MG cells assessed as PRAS40 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 428.48, ALogP 5.36, HBA 5, HBD 2, PSA 63.83, QED 0.43
Compound (SMILES): N[C@H](CCc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1
InChIKey: HZEDOBNROFBZAQ-HXUWFJFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human U87MG cells assessed as PRAS40 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 411.43, ALogP 5.41, HBA 4, HBD 1, PSA 64.94, QED 0.46
Compound (SMILES): [Br-].[Br-].c1cc[n+](Cc2ccc3ccc(C[n+]4ccccc4)cc3c2)cc1
InChIKey: WDZXKHVHUIYWOJ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE after 5 mins by noncompetitive Lineweaver-Burke plot analysis for enzyme-inhibitor complex
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.42, ALogP 3.51, HBA 0, HBD 0, PSA 7.76, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: AAEBDTFRJJEIJL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 465.92, ALogP 4.52, HBA 8, HBD 1, PSA 98.48, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(O)=C(C(=O)Nc1ccc(-c3ccc(Cl)c(Cl)c3)cc1)NS2(=O)=O
InChIKey: XBXICGFOGCUILQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.35, ALogP 4.83, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2cc(O)ccc2S(=O)(=O)N1
InChIKey: OMCDXHFWBWVZIU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.33, ALogP 4.52, HBA 5, HBD 4, PSA 115.73, QED 0.44
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: LKLHQYZTMSNKTI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 499.49, ALogP 5.73, HBA 4, HBD 1, PSA 40.51, QED 0.43
Compound (SMILES): Cc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: RGKBLDWBOBJRMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 499.49, ALogP 5.64, HBA 4, HBD 1, PSA 40.51, QED 0.41
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: PZNBMHSUVCMXGX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 527.54, ALogP 6.51, HBA 4, HBD 1, PSA 40.51, QED 0.31
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc(-c4ccccc4)[nH]c3C)CC2)c1C
InChIKey: ZQHYSZHNEDNQGI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 444.62, ALogP 4.94, HBA 3, HBD 2, PSA 51.37, QED 0.48
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12
InChIKey: KRKDQSSYLDUOBP-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human U87MG cells assessed as PRAS40 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 432.48, ALogP 4.39, HBA 6, HBD 3, PSA 92.51, QED 0.42
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: MLBSVOUQVBGEQL-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 318.4, ALogP 5.41, HBA 4, HBD 2, PSA 45.15, QED 0.5
Compound (SMILES): Nc1cc2cc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)ccc2cn1
InChIKey: XLMDNKMMDBSPSJ-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human U87MG cells assessed as PRAS40 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 443.5, ALogP 4.94, HBA 6, HBD 3, PSA 89.85, QED 0.39
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3cncnc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: UKXIKQXJARSCKC-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human U87MG cells assessed as PRAS40 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.47, ALogP 4.75, HBA 6, HBD 2, PSA 76.72, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: STFZQXRQDWXSGW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 279.3, ALogP 3.36, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccco2)n1)C1CC1
InChIKey: YMPAJVHRFFHIEA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 305.34, ALogP 3.75, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncn2)c(-c2ccco2)n1)C1CC1
InChIKey: QLBNYHQORUEQJE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 306.32, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: RPGZQOOZHIEPJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.42, ALogP 1.65, HBA 6, HBD 4, PSA 103.59, QED 0.46
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1NS(=O)(=O)c2ccccc2C1O
InChIKey: NIXRJYAVIHNUGH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.34, ALogP 3.99, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1C(=O)O)Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: DETCJXKUURQYRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.34, ALogP 4.28, HBA 4, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1C
InChIKey: DUUOOYKRZBNLGD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 458.65, ALogP 4.95, HBA 4, HBD 1, PSA 40.51, QED 0.49
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: UQAWWWMXEVRWIO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 486.7, ALogP 5.82, HBA 4, HBD 1, PSA 40.51, QED 0.37
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCCCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VXVYAAXIGIEBPP-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460, ALogP 3.45, HBA 3, HBD 1, PSA 77.37, QED 0.56
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: HSEYCWKXEQJOKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 487.41, ALogP 5.31, HBA 4, HBD 1, PSA 74.13, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Br)c(-c2ccco2)n1)C1CC1
InChIKey: VBLOVSRAUWMBNG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 307.15, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): N#Cc1ccc(NC(=O)C2CC2)nc1-c1ccco1
InChIKey: RWRIELQWXMXMNH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 253.26, ALogP 2.56, HBA 4, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2Cl)c(-c2ccco2)n1)C1CC1
InChIKey: NAEQLYJGLPELMV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.78, ALogP 4.41, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2F)c(-c2ccco2)n1)C1CC1
InChIKey: MZFJZVHTYGETAH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 323.33, ALogP 3.89, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=c1[nH]c2cc(-c3ccncn3)c(-c3ccco3)nc2[nH]1
InChIKey: MKVQVZUHJKLKRR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 279.26, ALogP 1.97, HBA 5, HBD 2, PSA 100.46, QED 0.58
Compound (SMILES): Cn1c(=O)[nH]c2nc(-c3ccco3)c(-c3ccncn3)cc21
InChIKey: OWBPIGOKYQPEBA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 293.29, ALogP 1.98, HBA 6, HBD 1, PSA 89.6, QED 0.61
Compound (SMILES): Nc1n[nH]c2nc(-c3ccco3)c(-c3ccncn3)cc12
InChIKey: CUIYZPCLAYEKMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 278.28, ALogP 2.26, HBA 6, HBD 2, PSA 106.51, QED 0.58
Compound (SMILES): c1coc(-c2nc3[nH]ncc3cc2-c2ccncn2)c1
InChIKey: FUZVDFCUPYVIEA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 263.26, ALogP 2.67, HBA 5, HBD 1, PSA 80.49, QED 0.6
Compound (SMILES): c1coc(-c2nc3[nH]cnc3cc2-c2ccncn2)c1
InChIKey: NDRMSISLKTZBKD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 263.26, ALogP 2.67, HBA 5, HBD 1, PSA 80.49, QED 0.6
Compound (SMILES): O=c1[nH][nH]c2nc(-c3ccco3)c(-c3ccncn3)cc12
InChIKey: ODIWALRZUVNYHC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 279.26, ALogP 1.97, HBA 5, HBD 2, PSA 100.46, QED 0.58
Compound (SMILES): c1cc2c(cc1OCCCOc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: ITYQNXWROCRMOE-GZALVWPRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membranes after 3 hrs by scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 663, ALogP 9.25, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): OC(COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: GBDVIJNHGDQTDH-GZALVWPRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membranes after 3 hrs by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 679, ALogP 8.22, HBA 5, HBD 1, PSA 45.17, QED 0.27
Compound (SMILES): OC(COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)CC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: RYBAJAIGSDZRBS-QGYKDISYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membranes after 3 hrs by scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 723.06, ALogP 7.97, HBA 6, HBD 2, PSA 65.4, QED 0.23
Compound (SMILES): OC(CCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JLNADPKEMQECCB-VJEXPMICSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membranes after 3 hrs by scintillation counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 737.08, ALogP 8.36, HBA 6, HBD 2, PSA 65.4, QED 0.22
Compound (SMILES): OC(CCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: YJWSCLQCWUESQL-ONFRJSAOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membranes after 3 hrs by scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 751.11, ALogP 8.75, HBA 6, HBD 2, PSA 65.4, QED 0.2
Compound (SMILES): OC(CCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: QQXXAIPSNQQGSI-BLXGRSIQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membranes after 3 hrs by scintillation counting
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 765.14, ALogP 9.14, HBA 6, HBD 2, PSA 65.4, QED 0.18
Compound (SMILES): OC(CCCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IFHGWDZWXNZOEY-OCHHMNNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membranes after 3 hrs by scintillation counting
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 779.16, ALogP 9.53, HBA 6, HBD 2, PSA 65.4, QED 0.17
Compound (SMILES): OC(CCCCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: NXQBPUVODYUXFB-GSKBJRCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membranes after 3 hrs by scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 793.19, ALogP 9.92, HBA 6, HBD 2, PSA 65.4, QED 0.16
Compound (SMILES): OC(COc1ccc(Cc2ccc(OCC(O)COc3ccc4c(c3)[C@@]35CCCC[C@H]3[C@@H](C4)N(CC3CCC3)CC5)cc2)cc1)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: TZBDDSRWBJJAJP-QUIJCKESSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membranes after 3 hrs by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 935.3, ALogP 10.63, HBA 8, HBD 2, PSA 83.86, QED 0.1
Compound (SMILES): c1cc2c(cc1OCC1CO1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: PMNBTFVHLLDMLE-HTNHDZMCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membranes after 3 hrs by scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.53, ALogP 4.32, HBA 3, HBD 0, PSA 25, QED 0.72
Compound (SMILES): CCCCCCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: WVVBOYLUIZSAQG-CJVMWZLWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membranes after 3 hrs by scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 467.74, ALogP 7.04, HBA 3, HBD 1, PSA 32.7, QED 0.33
Compound (SMILES): CC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIKey: LKISIMKAWPWFFM-OFVILXPXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma CETP assessed as [3H]cholesterol ester transfer after 18 hrs by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.59, ALogP 8.34, HBA 2, HBD 1, PSA 33.12, QED 0.45
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
InChIKey: BHKIPHICFOJGLD-HOFKKMOUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma CETP assessed as [3H]cholesterol ester transfer after 18 hrs by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 503.62, ALogP 8.87, HBA 2, HBD 1, PSA 33.12, QED 0.42
Compound (SMILES): CC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIKey: XGXMFUZTDKYBKZ-NVQXNPDNSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma CETP assessed as [3H]cholesterol ester transfer after 18 hrs by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 489.6, ALogP 8.48, HBA 2, HBD 1, PSA 33.12, QED 0.44
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: BRTIFMBVAUCZIX-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human U87MG cells assessed as PRAS40 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 418.45, ALogP 4.08, HBA 6, HBD 3, PSA 92.51, QED 0.44
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(F)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: RVRXQJOOVUCQBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.96, ALogP 4.79, HBA 4, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): CN/C(=N\S(=O)(=O)c1cccc(Cl)c1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIKey: KCZIVOBEHQRPAV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 521.86, ALogP 5.96, HBA 4, HBD 1, PSA 74.13, QED 0.33
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIKey: FDQSRUQYDHFPRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 521.86, ALogP 5.96, HBA 4, HBD 1, PSA 74.13, QED 0.33
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIKey: KFUBUHJCBKCTEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 555.41, ALogP 6.33, HBA 4, HBD 1, PSA 74.13, QED 0.3
Compound (SMILES): Cc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1
InChIKey: KMCBWIWQRATTJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 282.37, ALogP 4.57, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: GBAUSGFNQZAZEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 337.23, ALogP 5.57, HBA 4, HBD 2, PSA 45.15, QED 0.61
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: XPPKIHZJFAAJLB-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human U87MG cells assessed as PRAS40 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.47, ALogP 4.31, HBA 5, HBD 3, PSA 80.04, QED 0.54
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CC3)ccc2-c2ccncc2)o1
InChIKey: RVEDTGRGNVIZKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 319.36, ALogP 4.06, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2nccs2)n1)C1CC1
InChIKey: FJWNSNLNBIUZDY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 322.39, ALogP 3.62, HBA 5, HBD 1, PSA 67.77, QED 0.8