lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2cccc(F)c2)[nH]1
InChIKey: WPPKBEXXQOAWEH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7-DBF4
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 306.3, ALogP 3.12, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2cccc(Cl)c2)[nH]1
InChIKey: WYPKRYOJLGIUHQ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7-DBF4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.75, ALogP 3.63, HBA 3, HBD 2, PSA 74.43, QED 0.59
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2cccc(C(F)(F)F)c2)[nH]1
InChIKey: XJIYQYIDCXKECY-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7-DBF4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.31, ALogP 4, HBA 3, HBD 2, PSA 74.43, QED 0.57
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2cccc(OCc3ccccc3)c2)[nH]1
InChIKey: PLBRKNMYWMNPRP-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7-DBF4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.43, ALogP 4.56, HBA 4, HBD 2, PSA 83.66, QED 0.46
Compound (SMILES): N#Cc1ccc2c(c1)CCC(c1cccnc1)=C2
InChIKey: XVEPMZGBTHRPOR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 232.29, ALogP 3.44, HBA 2, HBD 0, PSA 36.68, QED 0.75
Compound (SMILES): COc1ccc2cc(-c3cnccc3C)ccc2c1
InChIKey: DBZOUPBQQHJUKL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 249.31, ALogP 4.22, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Cc1ccncc1-c1ccc2cc(C#N)ccc2c1
InChIKey: BVEDDOVOLJETRX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 244.3, ALogP 4.08, HBA 2, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): COc1ccc2cc(-c3cnccc3N)ccc2c1
InChIKey: WAIWXNYKRBBVSH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 250.3, ALogP 3.49, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): COc1ccc2cc(-c3cncc(O)c3)ccc2c1
InChIKey: YXTBYYAJCILARD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 251.28, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COc1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: SEXSHORPOJSDHK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1cncc(-c2cc3ccc(OC)cc3cc2C)c1
InChIKey: BNDONVJPEDAFHO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 279.34, ALogP 4.23, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: NCNUMIJKZQTGDR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.88, ALogP 4.9, HBA 4, HBD 0, PSA 30.03, QED 0.57
Compound (SMILES): CN(CC(=O)N1CCN(C(=O)Nc2ccccc2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: DOQQONXLJXANJT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 504.46, ALogP 4.27, HBA 4, HBD 1, PSA 59.13, QED 0.64
Compound (SMILES): CN(CC(=O)N1CCN(C(=O)c2ccccc2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: LNOZNLGAFQICRV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.45, ALogP 3.88, HBA 4, HBD 0, PSA 47.1, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)CN(C)c3ccc(Cl)c(Cl)c3)C(CN3CCCC3)C2)cc1OC
InChIKey: UMXZNJPMGVPDDD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.5, ALogP 3.9, HBA 6, HBD 0, PSA 65.56, QED 0.5
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(=O)N(C)CCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MIFSERBMWGERMW-HGDBGWJHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 492.71, ALogP 6.6, HBA 2, HBD 0, PSA 23.55, QED 0.37
Compound (SMILES): Cl.O=C(Cc1ccc(-c2ccccc2)cc1)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IRIFMBADQLPWDV-CAMYVGSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 521.7, ALogP 6.48, HBA 4, HBD 1, PSA 49.77, QED 0.3
Compound (SMILES): CC(c1ccc(-c2ccc(F)cc2)cc1)n1ccnc1
InChIKey: UPMQRSIZLKLPLH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 266.32, ALogP 4.3, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): Nc1nccc(/C=C/c2c(-c3ccccc3)ncn2CCN2CCCC2)n1
InChIKey: AAGVCJFRSHQFKK-CMDGGOBGSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 360.47, ALogP 3.19, HBA 6, HBD 1, PSA 72.86, QED 0.73
Compound (SMILES): Nc1nccc(/C=C/c2c(-c3ccccc3)ncn2Cc2ccccc2)n1
InChIKey: VHTDDEQGXAKILP-VAWYXSNFSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.43, ALogP 4.14, HBA 5, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): Cn1cnc(-c2ccccc2)c1Nc1ccnc(N)n1
InChIKey: KVBIAAZULVYYEK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.31, ALogP 2.2, HBA 6, HBD 2, PSA 81.65, QED 0.76
Compound (SMILES): Cn1cnc(-c2ccccc2)c1C(=O)Nc1ccnc(N)n1
InChIKey: QRHBTOXWPGAIIZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.32, ALogP 1.71, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): Cn1cnc(-c2ccccc2)c1NC(=O)c1ccnc(N)n1
InChIKey: AWILIBPOAIJDOY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.32, ALogP 1.71, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): Cn1cnc(-c2ccccc2)c1CNc1ccnc(N)n1
InChIKey: AEWSMFZMWDEESK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.34, ALogP 2.07, HBA 6, HBD 2, PSA 81.65, QED 0.76
Compound (SMILES): Nc1nc2[nH]c(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: VGLCUJLZYVTUKW-KRWDZBQOSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of mouse recombinant GARFTase
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 469.5, ALogP 1.84, HBA 6, HBD 6, PSA 191.26, QED 0.22
Compound (SMILES): Nc1nc2[nH]c(CCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: RPYYKEVLDNHRJX-SFHVURJKSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of mouse recombinant GARFTase
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.53, ALogP 2.23, HBA 6, HBD 6, PSA 191.26, QED 0.2
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(C4CCOCC4)no3)ccc21
InChIKey: BIBAWIYLLKCXHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 4.66, HBA 6, HBD 1, PSA 82.18, QED 0.49
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccc(Cl)cc2c1
InChIKey: WKGLRZUKOWJGKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 431.25, ALogP 5.3, HBA 5, HBD 1, PSA 80.91, QED 0.46
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ncc(Cl)cc2c1
InChIKey: GUXZMJXQQKUUOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 432.24, ALogP 4.7, HBA 6, HBD 1, PSA 93.8, QED 0.49
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: SUFGFZIEEOBOMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 486.83, ALogP 5.61, HBA 7, HBD 1, PSA 90.14, QED 0.36
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1cccc(C(=O)O)c1)C(=O)N2
InChIKey: UHEDDJMRJJHKNO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 402.43, ALogP 1.84, HBA 6, HBD 4, PSA 136.96, QED 0.54
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1ccc(C(=O)O)cc1)C(=O)N2
InChIKey: ZEQXXXUTJHQJPV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.43, ALogP 1.84, HBA 6, HBD 4, PSA 136.96, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)N2
InChIKey: DVBRTLAFUYOZLB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 361.34, ALogP 1.01, HBA 7, HBD 3, PSA 156.79, QED 0.54
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2/C1=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: AVRGOCDNYXWVMM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 485.91, ALogP 3.5, HBA 7, HBD 3, PSA 142.8, QED 0.35
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccc(OCc3ccccc3)cc2)[nH]1
InChIKey: GRPUDRZZQXJWLG-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7-DBF4
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.43, ALogP 4.56, HBA 4, HBD 2, PSA 83.66, QED 0.46
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc4[nH]ncc4c3)nc(=O)[nH]2)cc1
InChIKey: CKDGWVVOAMTOQJ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7-DBF4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 316.36, ALogP 3.54, HBA 3, HBD 2, PSA 74.43, QED 0.61
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccc(N3CCNCC3)cc2)[nH]1
InChIKey: DIRGEJUTJGRJNW-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7-DBF4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.43, ALogP 2.39, HBA 5, HBD 3, PSA 89.7, QED 0.51
Compound (SMILES): O=c1nc(-c2ccncc2)cc(-c2cccc(Cl)c2)[nH]1
InChIKey: MIMOXMWYDWOMHN-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7-DBF4
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 283.72, ALogP 3.15, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(-c3ccnc(N)c3)nc(=O)[nH]2)c(OC)c1
InChIKey: UUEWATVPXXDQHN-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7-DBF4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.34, ALogP 2.1, HBA 6, HBD 2, PSA 103.12, QED 0.76
Compound (SMILES): COc1cncc(C2=Cc3ccc(OC)cc3CC2C)c1
InChIKey: XAFWAVASAFRJHA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 281.36, ALogP 3.83, HBA 3, HBD 0, PSA 31.35, QED 0.86
Compound (SMILES): CCOc1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: YYDLHEYJRYMTMO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 279.34, ALogP 4.31, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COC(=O)c1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: CBEZYLKPJKSBRY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 293.32, ALogP 3.7, HBA 4, HBD 0, PSA 48.42, QED 0.69
Compound (SMILES): COc1ccc2cc(-c3cncc(C(N)=O)c3)ccc2c1
InChIKey: BMVGAMJQIUZPTQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 278.31, ALogP 3.01, HBA 3, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): COc1ccc2cc(-c3cncc(C(C)=O)c3)ccc2c1
InChIKey: PECISPDQTYCDOA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 277.32, ALogP 4.11, HBA 3, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): CN(CC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: SROYOOALXHIGHJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 514.46, ALogP 3.75, HBA 5, HBD 0, PSA 70.89, QED 0.59
Compound (SMILES): CN(CC(=O)N1CCN(C(=O)c2ccncc2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: BJGKODHJGKKTRG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.44, ALogP 3.27, HBA 5, HBD 0, PSA 59.99, QED 0.62
Compound (SMILES): CN(CC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: FWFPLZAJVCIVHZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.89, ALogP 4.53, HBA 4, HBD 0, PSA 47.1, QED 0.56
Compound (SMILES): CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZTAVAPSIWBETQP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 525.5, ALogP 3.43, HBA 5, HBD 0, PSA 64.17, QED 0.55
Compound (SMILES): Cl.O=C(Cc1ccccc1)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: YSUSERNPIOGEDW-YAMLIJPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 445.6, ALogP 4.81, HBA 4, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): Cc1ccc(C(C)C(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1.Cl
InChIKey: OPVJGIFHGWOMJP-WIDZDDMQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 473.66, ALogP 5.68, HBA 4, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): Cl.O=C(COc1ccccc1)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: VAXNWSFUNVHSDN-YAMLIJPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 461.6, ALogP 4.64, HBA 5, HBD 1, PSA 59, QED 0.5
Compound (SMILES): Cl.O=C(Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3)c1ccc(-c2ccccc2)cc1
InChIKey: PQLXTCLNHHSTKI-FGMXRGEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.67, ALogP 6.55, HBA 4, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CC[C@@H](C(=O)O)C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: YYXRTQKTSABROA-NJAPINKUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.02, ALogP 3.05, HBA 6, HBD 4, PSA 127.42, QED 0.41
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CC[C@@H](C(=O)N(C)C)C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: DQCKFRNZRNLHHO-DJKXOVBDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 543.09, ALogP 3.05, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): Cn1cnc(-c2ccccc2)c1NCCc1ccnc(N)n1
InChIKey: PLGZDDWOIXOUIE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.36, ALogP 2.11, HBA 6, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): Cn1cnc(-c2ccccc2)c1C1CC1c1ccnc(N)n1
InChIKey: LUWKTNHNUUQNQZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.36, ALogP 2.73, HBA 5, HBD 1, PSA 69.62, QED 0.81
Compound (SMILES): Cn1cnc(-c2ccccc2)c1C#Cc1ccnc(N)n1
InChIKey: AJIWUDBHBFFZCY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 275.31, ALogP 1.86, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nnc(N2CCCCC2)s1
InChIKey: LZJGVMWZHJLDFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.9, ALogP 3.94, HBA 8, HBD 1, PSA 97.04, QED 0.62
Compound (SMILES): CC(C)c1ccc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cc1
InChIKey: IDMHLZYSPIYBSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.84, ALogP 5.22, HBA 4, HBD 1, PSA 68.02, QED 0.63
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1
InChIKey: JQBYRVOBEAOVDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.76, ALogP 5.12, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: WXRLDKFKDMBCCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.2, ALogP 5.77, HBA 4, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIKey: WLVORWCZCJGRGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.2, ALogP 5.77, HBA 4, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)/C(=N/Nc2cccc(C(=O)O)c2)C(=O)N3)cc1
InChIKey: WRQDXFZZWXWYFK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.5, ALogP 2.94, HBA 6, HBD 4, PSA 136.96, QED 0.4
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2/C1=N/Nc1ccc(C(=O)O)cc1
InChIKey: UHUQVKYMAAMVNN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.48, ALogP 2.63, HBA 6, HBD 4, PSA 136.96, QED 0.41
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3cccc(Cl)c3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: VWMZDCPNRXSTKQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 484.92, ALogP 3.29, HBA 6, HBD 4, PSA 136.96, QED 0.38
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: BGWIPJLWWIUCRL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 484.92, ALogP 3.29, HBA 6, HBD 4, PSA 136.96, QED 0.38
Compound (SMILES): COc1ccc2cc(-c3cncc(CC(=O)O)c3)ccc2c1
InChIKey: QGVYOPLYDZQRNC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 293.32, ALogP 3.54, HBA 3, HBD 1, PSA 59.42, QED 0.8
Compound (SMILES): COC(=O)Cc1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: NJYSPTKLOLAHQY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 307.35, ALogP 3.63, HBA 4, HBD 0, PSA 48.42, QED 0.69
Compound (SMILES): COc1ccc2cc(-c3cncc(CO)c3)ccc2c1
InChIKey: HRTIJRQPYNGOGB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 265.31, ALogP 3.4, HBA 3, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): COCc1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: CLPRJODTDDXWPI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 279.34, ALogP 4.06, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc2cc(-c3cnccc3CO)ccc2c1
InChIKey: XQQSPILKTVVVPG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 265.31, ALogP 3.4, HBA 3, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): COCc1ccncc1-c1ccc2cc(OC)ccc2c1
InChIKey: KEAUPIRQRIXNOR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 279.34, ALogP 4.06, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CN(CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: NIYQYOHJOKZMEO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.95, ALogP 4.08, HBA 5, HBD 0, PSA 64.17, QED 0.51
Compound (SMILES): CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: BXPLSRXZZVZTIM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 559.95, ALogP 4.08, HBA 5, HBD 0, PSA 64.17, QED 0.51
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCN(C(=O)CN(C)c3ccc(Cl)c(Cl)c3)C(CN3CCCC3)C2)c1
InChIKey: ZMJUQDVSPDXHHZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 555.53, ALogP 3.44, HBA 6, HBD 0, PSA 73.4, QED 0.5
Compound (SMILES): CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: OFJDCJAUTJSCNL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 561.48, ALogP 3.71, HBA 5, HBD 0, PSA 64.17, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1.Cl
InChIKey: YFCXGWXXHPSQBO-SOIASXTNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 475.63, ALogP 4.82, HBA 5, HBD 1, PSA 59, QED 0.48
Compound (SMILES): Cl.NC(=O)COc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: NDOQJMQVULLVEN-VQAHYBRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 384.52, ALogP 2.52, HBA 4, HBD 2, PSA 75.79, QED 0.82
Compound (SMILES): Cl.OCCCOc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: RQICEOFZFLLOBQ-SJUVJREQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 385.55, ALogP 3.42, HBA 4, HBD 2, PSA 52.93, QED 0.74
Compound (SMILES): Cl.O[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OCc2ccccc2)cc13
InChIKey: FZQROEGFKHSJGR-OEOXOAKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.59, ALogP 5.24, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@H](C(=O)O)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: YCZPCJLVOPOEAY-PZPSRYQVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 516.02, ALogP 3.05, HBA 6, HBD 4, PSA 127.42, QED 0.41
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: SZBHQQIIGORYND-HEFCMCLBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 543.09, ALogP 3.05, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CC[C@H](C(=O)O)C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: YYXRTQKTSABROA-XZOAIXRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.02, ALogP 3.05, HBA 6, HBD 4, PSA 127.42, QED 0.41
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CC[C@H](C(=O)N(C)C)C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: DQCKFRNZRNLHHO-QMIHWGKISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 543.09, ALogP 3.05, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(Cl)c(C)c21
InChIKey: RCKKPNPBNOFPPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.02, ALogP 5.85, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C(F)(F)F)ccc21
InChIKey: MNDCLIWVYAIYDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.54, ALogP 5.91, HBA 3, HBD 1, PSA 51.1, QED 0.55
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)nc1
InChIKey: OEKIQSIIDRYSEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.75, ALogP 4.51, HBA 5, HBD 1, PSA 80.91, QED 0.62
Compound (SMILES): N#Cc1cc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cnc1OCC(F)(F)F
InChIKey: AZLFGSQKXKYODE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.78, ALogP 4.31, HBA 7, HBD 1, PSA 113.93, QED 0.51
Compound (SMILES): CC(C)(C)c1ncc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cn1
InChIKey: OLHXKPCTKJZNJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.85, ALogP 4.19, HBA 6, HBD 1, PSA 93.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)no1
InChIKey: LCXPPKCDKPVXLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.82, ALogP 4.39, HBA 6, HBD 1, PSA 94.05, QED 0.69
Compound (SMILES): N#Cc1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)cnc1OCC(F)(F)F
InChIKey: YVAYPXZJQGIWMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 455.8, ALogP 4.78, HBA 7, HBD 1, PSA 96.86, QED 0.39
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2/C1=N/Nc1ccc(C(=O)O)cc1
InChIKey: GKKSQUYQCFCXJQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 484.92, ALogP 3.29, HBA 6, HBD 4, PSA 136.96, QED 0.38
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2/C1=N/Nc1ccc(C(=O)O)cc1
InChIKey: NNCLDJYKDAGUFL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 484.92, ALogP 3.29, HBA 6, HBD 4, PSA 136.96, QED 0.38
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: SCQIMLUPUGVXDD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 484.92, ALogP 3.29, HBA 6, HBD 4, PSA 136.96, QED 0.38
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc2/C1=N/Nc1ccccc1C(=O)O
InChIKey: MOCRGBDKBGUDGC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 552.92, ALogP 4.3, HBA 6, HBD 4, PSA 136.96, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: TVSZXXQPRYYWQG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 406.42, ALogP 2.98, HBA 5, HBD 3, PSA 116.33, QED 0.44
Compound (SMILES): COc1ccc2cc(-c3cncc(C(C)O)c3)ccc2c1
InChIKey: ASWKCKDDNLWVOJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 279.34, ALogP 3.96, HBA 3, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): COc1ccc2cc(-c3cncc(C(C)OC)c3)ccc2c1
InChIKey: OMFRIZLPVDHNSI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 293.37, ALogP 4.62, HBA 3, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): COc1ccc2cc(-c3cncc(-c4ccccc4)c3)ccc2c1
InChIKey: SQTORKYTOSOTPB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 311.38, ALogP 5.58, HBA 2, HBD 0, PSA 22.12, QED 0.49
Compound (SMILES): COc1ccc2cc(-c3cncc4ccccc34)ccc2c1
InChIKey: SGBOBLSELUHWRG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 285.35, ALogP 5.06, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): COc1ccc2cc(-c3cncc4ccccc34)c(C)cc2c1
InChIKey: PVTDLLYLEPRYDL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 299.37, ALogP 5.37, HBA 2, HBD 0, PSA 22.12, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CC(C)C(c1cncc3ccccc13)=C2
InChIKey: QCSKVMGDCMKCLG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 301.39, ALogP 4.98, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CN(CC(=O)N1CCN(S(C)(=O)=O)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: VTXBIFZQEOMVGA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.43, ALogP 2, HBA 5, HBD 0, PSA 64.17, QED 0.65
Compound (SMILES): O=C(Cc1cccc2ccccc12)N1CCN(c2ccccc2)CC1CN1CCCC1
InChIKey: VOLCOWHEAGPHMZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 413.57, ALogP 4.2, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): O=C(Cc1csc2ccc(Cl)cc12)N1CCN(c2ccccc2)CC1CN1CCCC1
InChIKey: IJYOWWPKHSRVLX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.04, ALogP 4.91, HBA 4, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCN(c2ccccc2)CC1CN1CCCC1
InChIKey: MWNBQEPXIHQATN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.53, ALogP 3.87, HBA 5, HBD 0, PSA 44.61, QED 0.57
Compound (SMILES): Cl.O[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OCCc2ccccc2)cc13
InChIKey: GZLABIGONCIBQN-YFRLFCAZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 431.62, ALogP 5.28, HBA 3, HBD 1, PSA 32.7, QED 0.68
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: FVRPJACGQRLSAJ-QGNMAPLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.56, ALogP 5.36, HBA 5, HBD 1, PSA 75.84, QED 0.49
Compound (SMILES): Cl.Nc1ccc(Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: DCKHDZCNJPNFLI-QGNMAPLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 418.58, ALogP 5.03, HBA 4, HBD 2, PSA 58.72, QED 0.68
Compound (SMILES): O/N=C1\CCc2cc(-c3c[nH]nc3-c3ccncc3)ccc21
InChIKey: HNYYFWGWLSEHQF-LTGZKZEYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 290.33, ALogP 3.26, HBA 4, HBD 2, PSA 74.16, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: QULKREMAADOCHU-HEHNFIMWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 304.35, ALogP 3.27, HBA 5, HBD 1, PSA 63.3, QED 0.58
Compound (SMILES): Cn1ncc(-c2ccc3c(c2)CC/C3=N\O)c1-c1ccncc1
InChIKey: RMTGMEXYMKRUSY-HEHNFIMWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 304.35, ALogP 3.27, HBA 5, HBD 1, PSA 63.3, QED 0.58
Compound (SMILES): CCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: NKZJAMWPVQZVFM-RELWKKBWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 318.38, ALogP 3.76, HBA 5, HBD 1, PSA 63.3, QED 0.59
Compound (SMILES): O/N=C1\CCc2cc(-c3cn(C4CCCC4)nc3-c3ccncc3)ccc21
InChIKey: UMEKRJBKRPLHKL-NJNXFGOHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 358.45, ALogP 4.85, HBA 5, HBD 1, PSA 63.3, QED 0.54
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C(C)C)ccc21
InChIKey: KUMKLUDNETVLDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 434.62, ALogP 6.01, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): C=CCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21
InChIKey: LHAVUOBSKKOHDX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 455.4, ALogP 5.04, HBA 3, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Oc3ccc(F)c(Cl)c3)ccc21
InChIKey: JQRHFVVBMKWFEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 537.08, ALogP 7.48, HBA 4, HBD 1, PSA 60.33, QED 0.3
Compound (SMILES): C=CCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21
InChIKey: KERHZGOINZPYGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 469.42, ALogP 5.43, HBA 3, HBD 1, PSA 51.1, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)no1
InChIKey: ZPMCQPHGBGPKNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.84, ALogP 4.86, HBA 6, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3nc4ccc(Cl)cc4s3)n2)c(Cl)c1
InChIKey: XABIDAQFJJMTAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 423.3, ALogP 5.84, HBA 6, HBD 1, PSA 63.84, QED 0.4