lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(Cc1ccc2cc(OCc3ccc(Cl)cc3)ccc2c1)C(=O)O)c1ccccc1
InChIKey: GWYRAKPRDNFRLH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 21690 nM (pChEMBL 4.659999847412109)
Descriptors: MW 459.93, ALogP 5.5, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: KTPGBFFPUBAEBF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 11070 nM (pChEMBL 4.960000038146973)
Descriptors: MW 439.48, ALogP 5.08, HBA 4, HBD 2, PSA 84.86, QED 0.54
Compound (SMILES): NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: LVBSWFLDVHDKNE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 24730 nM (pChEMBL 4.610000133514404)
Descriptors: MW 339.37, ALogP 3.51, HBA 3, HBD 2, PSA 72.55, QED 0.72
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: OMYGRKDVWQTYOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.95, ALogP 5.57, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: SAHCXQRYOHADIJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 507.95, ALogP 5.4, HBA 4, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: CCERLVBAFHIACY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 11390 nM (pChEMBL 4.940000057220459)
Descriptors: MW 471.53, ALogP 5.3, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: RSYBBAMATGHJRC-RVDMUPIBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.51, ALogP 5.38, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccccc1F)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: RMQATBQWGNSBOS-WYMLVPIESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.5, ALogP 5.52, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: MJDYIONLNFPARI-UKTHLTGXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.5, ALogP 5.52, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: PKWDAQOUGNOSIH-RIYZIHGNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 487.5, ALogP 5.52, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: FQVWUUJRODLBNO-WYMLVPIESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 503.96, ALogP 6.04, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: ZEYATNRWXGLTLA-UKTHLTGXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.96, ALogP 6.04, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1cccc(C(F)(F)F)c1
InChIKey: JRSQYSLSGRZKNR-WJGLBBAVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 430.51, ALogP 6.24, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): Cc1cc(CC2SC(=O)NC2=O)cc(C)c1O
InChIKey: OOTSAFIQXKKJRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by amplex red assay
Measurement: IC50 = 16060 nM (pChEMBL 4.789999961853027)
Descriptors: MW 251.31, ALogP 1.9, HBA 4, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1cc(C)cc(CC2SC(=O)NC2=O)c1
InChIKey: HCBNBUGGNLNUTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 50510 nM (pChEMBL 4.300000190734863)
Descriptors: MW 235.31, ALogP 2.2, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C1NC(=O)C(Cc2ccc3c(c2)OC(F)(F)O3)S1
InChIKey: WUVOPWZSHALYFZ-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 287.24, ALogP 1.9, HBA 5, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): CN1C(=O)/C(=C\c2ccccc2)SC1=S
InChIKey: WGWHJLDAXAFZNG-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by amplex red assay
Measurement: IC50 = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 235.33, ALogP 2.52, HBA 3, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S
InChIKey: LBRYJAAWKRWXCV-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by amplex red assay
Measurement: IC50 = 36480 nM (pChEMBL 4.440000057220459)
Descriptors: MW 269.78, ALogP 3.17, HBA 3, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): O=C1NC(=O)/C(=C\c2cc(Br)c(O)cc2Br)S1
InChIKey: ZMVCBQCYVIZCTF-KRXBUXKQSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 379.03, ALogP 3.24, HBA 4, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccc(Br)c2)S1
InChIKey: ULWSONREDISANN-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by amplex red assay
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 284.13, ALogP 2.77, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): COc1cc(/C=C2/SC(=S)NC2=O)c(OC)cc1O
InChIKey: UFTHKGPBVJJXLR-ONNFQVAWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by amplex red assay
Measurement: IC50 = 31650 nM (pChEMBL 4.5)
Descriptors: MW 297.36, ALogP 1.9, HBA 6, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): CCCN1C(=O)S/C(=C/c2ccncc2)C1=O
InChIKey: SGIZZQKMDAUFPA-CSKARUKUSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 19440 nM (pChEMBL 4.710000038146973)
Descriptors: MW 248.31, ALogP 2.53, HBA 4, HBD 0, PSA 50.27, QED 0.77
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S
InChIKey: MGSYHFSSOOVWOY-CSKARUKUSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 293.37, ALogP 2.36, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): N=C1NC(=O)C(Cc2ccccc2)S1
InChIKey: ROFCBCGLJWSTNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by amplex red assay
Measurement: IC50 = 24050 nM (pChEMBL 4.619999885559082)
Descriptors: MW 206.27, ALogP 1.4, HBA 3, HBD 2, PSA 52.95, QED 0.77
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccncc2)S1
InChIKey: SNBCHQYHZKXQQY-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 12970 nM (pChEMBL 4.889999866485596)
Descriptors: MW 206.23, ALogP 1.41, HBA 4, HBD 1, PSA 59.06, QED 0.71
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccncc1
InChIKey: KNTSNHQKRQFSSZ-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 222.29, ALogP 1.57, HBA 4, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): O=C(/C=C1/SC(=O)NC1=O)Nc1ccccc1
InChIKey: NAXSBLRSPVANEC-SOFGYWHQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by amplex red assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 248.26, ALogP 1.49, HBA 4, HBD 2, PSA 75.27, QED 0.78
Compound (SMILES): O=C(/C=C1/SC(=O)NC1=O)Nc1cccc(O)c1
InChIKey: LNNAUULOSPUWQC-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by amplex red assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 264.26, ALogP 1.2, HBA 5, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): O=S(=O)([O-])Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1.[Na+]
InChIKey: OWGXRCOCVOPKAM-TYYBGVCCSA-M
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.31, ALogP 2.45, HBA 5, HBD 3, PSA 104.06, QED 0.59
Compound (SMILES): COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: FUCKCIVGBCBZNP-MRXNPFEDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 480.95, ALogP 0.87, HBA 9, HBD 3, PSA 135.68, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc(Cl)c(C(=O)NCCc3ccccc3Cl)c2)nc1
InChIKey: PHGSJAHVPBJEFE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 385.29, ALogP 5.34, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1cc(-c2ccccn2)ccc1Cl
InChIKey: BIVWHQQDSZJMKY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.27, ALogP 5.03, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1cc(-c2cccnc2)ccc1Cl
InChIKey: YZRIVLMTJZLOKV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 371.27, ALogP 5.03, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): COc1ccccc1OC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: NIEFCECWKPFBGQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.46, ALogP 4.67, HBA 7, HBD 0, PSA 90.58, QED 0.46
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: NFOSARGAZHQWJS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 414.47, ALogP 4.8, HBA 6, HBD 0, PSA 81.35, QED 0.48
Compound (SMILES): CCNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: IHOUBZNKXSEIPA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 351.41, ALogP 3.19, HBA 5, HBD 1, PSA 84.15, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: GUMUZLCLLWJBPF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 399.45, ALogP 4.7, HBA 5, HBD 1, PSA 84.15, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)c1
InChIKey: LPTRSRUCKOFMEV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 429.48, ALogP 4.7, HBA 6, HBD 1, PSA 93.38, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)cc1
InChIKey: ZPHZELJKWLQWBR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 429.48, ALogP 4.7, HBA 6, HBD 1, PSA 93.38, QED 0.51
Compound (SMILES): COc1ccccc1N(C)C(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: LOTXNVVOUIFCHR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 443.51, ALogP 4.73, HBA 6, HBD 0, PSA 84.59, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: NIJHQYPICZPECM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 413.48, ALogP 5, HBA 5, HBD 1, PSA 84.15, QED 0.51
Compound (SMILES): O=C(N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1)N1CCCc2ccccc21
InChIKey: WVXINFMZJIIZKL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 439.52, ALogP 5.04, HBA 5, HBD 0, PSA 75.36, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: PWEPGGYALHELNW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 433.9, ALogP 5.35, HBA 5, HBD 1, PSA 84.15, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: OUSXEGQSWKXYRY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 467.45, ALogP 5.72, HBA 5, HBD 1, PSA 84.15, QED 0.42
Compound (SMILES): CC(C)c1ccccc1NC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: PJKLBKKRPXQLJS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 441.54, ALogP 5.82, HBA 5, HBD 1, PSA 84.15, QED 0.43
Compound (SMILES): N#Cc1ccccc1NC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: NXSDDUSGRCBYCY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 424.46, ALogP 4.57, HBA 6, HBD 1, PSA 107.94, QED 0.52
Compound (SMILES): O=C(Nc1cccc2cccnc12)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: ODWVAYLTSRETAK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.5, ALogP 5.24, HBA 6, HBD 1, PSA 97.04, QED 0.4
Compound (SMILES): O=C(Nc1cccnc1Cl)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: BFWZTOPZYNMTBX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.89, ALogP 4.74, HBA 6, HBD 1, PSA 97.04, QED 0.47
Compound (SMILES): O=C(Nc1cnccc1Cl)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: HUUTUIJMLXVUFX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.89, ALogP 4.74, HBA 6, HBD 1, PSA 97.04, QED 0.5
Compound (SMILES): O=C(Nc1ncccc1Cl)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: XWZUFZMCGJDPKJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 434.89, ALogP 4.74, HBA 6, HBD 1, PSA 97.04, QED 0.5
Compound (SMILES): Cc1noc(C)c1NC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: USEMHKXTQIXFLM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 418.46, ALogP 4.3, HBA 7, HBD 1, PSA 110.18, QED 0.53
Compound (SMILES): O=C(NCC1CCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: RTJQYFBFBRRTCS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.48, ALogP 3.97, HBA 5, HBD 1, PSA 84.15, QED 0.73
Compound (SMILES): O=C(NC1CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: DRZYGIHXBPLWLU-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 391.48, ALogP 4.12, HBA 5, HBD 1, PSA 84.15, QED 0.73
Compound (SMILES): O=C(NC1CCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: QLCGDDRWUOCRBA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.5, ALogP 4.51, HBA 5, HBD 1, PSA 84.15, QED 0.69
Compound (SMILES): O=C(OC1CCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: BYZADBZMIADUFU-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.49, ALogP 4.93, HBA 6, HBD 0, PSA 81.35, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)c(Cl)c1
InChIKey: WXOHMPHFRABETA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 511.99, ALogP 4.75, HBA 7, HBD 1, PSA 118.29, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)c1
InChIKey: AEWZNGLUOQGXNX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 511.99, ALogP 4.75, HBA 7, HBD 1, PSA 118.29, QED 0.42
Compound (SMILES): N#Cc1ccc(Cl)c(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)c1
InChIKey: ZTIRKTPQXOLPGV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 458.91, ALogP 5.22, HBA 6, HBD 1, PSA 107.94, QED 0.45
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)c(Cl)c1
InChIKey: GNUCUBWXLRQTMX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 458.91, ALogP 5.22, HBA 6, HBD 1, PSA 107.94, QED 0.45
Compound (SMILES): COc1cc2ccccc2nc1-c1noc(C2CCN(C(=O)Nc3ccccc3Cl)CC2)n1
InChIKey: AGQWQTRMTRWJCA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.93, ALogP 5.36, HBA 6, HBD 1, PSA 93.38, QED 0.44
Compound (SMILES): COc1cc(-c2noc(C3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)nc2ccccc12
InChIKey: KOJZFAOMTZYKMG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.93, ALogP 5.36, HBA 6, HBD 1, PSA 93.38, QED 0.44
Compound (SMILES): COc1cccc2nc(-c3noc(C4CCN(C(=O)Nc5ccccc5Cl)CC4)n3)ccc12
InChIKey: WZADUESWGFADNA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.93, ALogP 5.36, HBA 6, HBD 1, PSA 93.38, QED 0.44
Compound (SMILES): COc1ccc2nc(-c3noc(C4CCN(C(=O)Nc5ccccc5Cl)CC4)n3)ccc2c1
InChIKey: FHTKSCJMWXATBN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 463.93, ALogP 5.36, HBA 6, HBD 1, PSA 93.38, QED 0.44
Compound (SMILES): COc1ccc2ccc(-c3noc(C4CCN(C(=O)Nc5ccccc5Cl)CC4)n3)nc2c1
InChIKey: YOCHUUKSZRQQCS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.93, ALogP 5.36, HBA 6, HBD 1, PSA 93.38, QED 0.44
Compound (SMILES): COc1cccc2ccc(-c3noc(C4CCN(C(=O)Nc5ccccc5Cl)CC4)n3)nc12
InChIKey: XNSHMWXEBJZQTL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.93, ALogP 5.36, HBA 6, HBD 1, PSA 93.38, QED 0.44
Compound (SMILES): O=C(NC1CCC(O)CC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: NOHPNTPTHXNBOB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.5, ALogP 3.48, HBA 6, HBD 2, PSA 104.38, QED 0.67
Compound (SMILES): O=C(NC1CCOCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: LJXKYUNRCAMCHN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 407.47, ALogP 3.35, HBA 6, HBD 1, PSA 93.38, QED 0.72
Compound (SMILES): O=C(NC1CCNCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: XDTXKPLMKRTSIC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 406.49, ALogP 2.93, HBA 6, HBD 2, PSA 96.18, QED 0.69
Compound (SMILES): CN1CCC(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CC1
InChIKey: VZTIEZGYMFIPSL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 420.52, ALogP 3.27, HBA 6, HBD 1, PSA 87.39, QED 0.7
Compound (SMILES): CC(=O)N1CCC(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CC1
InChIKey: RPVKKSGGRLMPCY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.53, ALogP 3.18, HBA 6, HBD 1, PSA 104.46, QED 0.66
Compound (SMILES): O=C(NC1CC[S+]([O-])CC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: YRYHDLNNTVFXCZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 439.54, ALogP 3.08, HBA 6, HBD 1, PSA 107.21, QED 0.63
Compound (SMILES): O=C(NC1CCS(=O)(=O)CC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: NMEMIWRPMNAKKF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 455.54, ALogP 2.75, HBA 7, HBD 1, PSA 118.29, QED 0.64
Compound (SMILES): O=C(NC1CCC(F)(F)CC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: HWSXWJHFTYMARD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 441.48, ALogP 4.75, HBA 5, HBD 1, PSA 84.15, QED 0.63
Compound (SMILES): Cn1c(-c2noc(C3CCN(C(=O)NC4CCCCC4)CC3)n2)nc2ccccc21
InChIKey: PITXZQYNTGERNV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 408.51, ALogP 3.85, HBA 6, HBD 1, PSA 89.08, QED 0.71
Compound (SMILES): Cn1c(-c2noc(C3CCN(C(=O)NC4CCS(=O)(=O)CC4)CC3)n2)nc2ccccc21
InChIKey: RNGVNDDVEJCTNU-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 458.54, ALogP 2.09, HBA 8, HBD 1, PSA 123.22, QED 0.64
Compound (SMILES): Cn1c(-c2noc(N3CCN(C(=O)NC4CCCCC4)CC3)n2)nc2ccccc21
InChIKey: TZRJKDHJICAYCR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.49, ALogP 2.79, HBA 7, HBD 1, PSA 92.32, QED 0.72
Compound (SMILES): Cn1c(-c2noc(N3CCN(C(=O)NC4CCC(F)(F)CC4)CC3)n2)nc2ccccc21
InChIKey: SRIWAHGIFFDHPA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.47, ALogP 3.03, HBA 7, HBD 1, PSA 92.32, QED 0.67
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: JYXOBNUYKRNJJO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 406.49, ALogP 3.45, HBA 6, HBD 1, PSA 87.39, QED 0.72
Compound (SMILES): CC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC1=N2
InChIKey: OMAHHNNQYKBGML-REKYTSBZSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1 expressed in HEK293T cells coexpressing beta-lactamase pre-incubated 1 hr before TPA addition measured 18 hrs post TPA challenge by fluorimetric assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1134.48
Compound (SMILES): CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C2=N[C@@H](CS2)C(=O)N[C@H](C)C2=N[C@@H](CS2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C)[C@@H](C)C(=O)O[C@@H](Cc2ccccc2)C(=O)N1C
InChIKey: ULECEIQKIPOQCI-PEUUUMOWSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1 expressed in HEK293T cells coexpressing beta-lactamase pre-incubated 1 hr before TPA addition measured 18 hrs post TPA challenge by fluorimetric assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1120.45
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-ATOGVRKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]-naloxone to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1637.91
Compound (SMILES): CCOC(=O)[C@H]1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OCC)cc(Cl)cc2[C@H](O)c2ccccc2OC)C1
InChIKey: LIICRHZFJGDJMH-WKRVVKTRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 617.18, ALogP 5.79, HBA 7, HBD 1, PSA 105.61, QED 0.3
Compound (SMILES): CCOc1cc(Cl)cc([C@H](O)c2ccccc2OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC(C(=O)O)CC1
InChIKey: OMUCCFWFAYQSKF-GDLZYMKVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 589.13, ALogP 5.31, HBA 6, HBD 2, PSA 116.61, QED 0.37
Compound (SMILES): CCOc1cc(Cl)cc([C@H](O)c2ccccc2OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIKey: HFJSVTAXTAZKIH-AFJIDDCJSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 589.13, ALogP 5.31, HBA 6, HBD 2, PSA 116.61, QED 0.37
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: OZLBZTVVEQQRSA-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.48, ALogP 3.84, HBA 5, HBD 2, PSA 88.1, QED 0.59
Compound (SMILES): CN1C[C@@H](COc2ccc(S(=O)(=O)Nc3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: XUIPDSGIGVEFEK-FQEVSTJZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 468.53, ALogP 3.39, HBA 6, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): CN1C[C@@H](COc2ccc(NC(=O)c3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: XBQDNUNBWGAMTQ-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 432.48, ALogP 3.84, HBA 5, HBD 2, PSA 88.1, QED 0.59
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)N(C)c3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: FEGSJJBRMHDBTF-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 446.5, ALogP 3.87, HBA 5, HBD 1, PSA 79.31, QED 0.59
Compound (SMILES): CCN(C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1)c1cccc(CC(=O)O)c1
InChIKey: BJVBKRYJOXRBAD-QHCPKHFHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.26, HBA 5, HBD 1, PSA 79.31, QED 0.54
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: ITVNLYSUGGIKNZ-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.5, ALogP 4.15, HBA 5, HBD 2, PSA 88.1, QED 0.57
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cccc(CC(=O)O)c3)c(Cl)c2)Oc2ccccc21
InChIKey: FMADXGQIHYZRHF-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.92, ALogP 4.5, HBA 5, HBD 2, PSA 88.1, QED 0.53
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cccc(CC(=O)O)c1C
InChIKey: WPIXAMNBYQUUCI-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C
InChIKey: BXGGCTPCRSAPDB-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(CC(=O)O)cc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)c1
InChIKey: LYNRZWODOXOKCD-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)cc1CC(=O)O
InChIKey: OWBNTQMFBMKONW-QFIPXVFZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIKey: JQMYGQPTFIVYCP-IBGZPJMESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 480.95, ALogP 4.8, HBA 5, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1F
InChIKey: VOARYSGSCSJFJB-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 464.49, ALogP 4.29, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(F)cc(CC(=O)O)c1
InChIKey: WYGORWBKEKKXDY-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 464.49, ALogP 4.29, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1ccc(F)c(CC(=O)O)c1
InChIKey: HQZSKUFYKQHNFM-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 464.49, ALogP 4.29, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)cc1CC(=O)O
InChIKey: NAGFMRPTNOHLQL-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.53, ALogP 4.16, HBA 6, HBD 2, PSA 97.33, QED 0.5
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: VJRYDTORUXFXST-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.95, ALogP 4.8, HBA 5, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): Cc1cc(CC(=O)O)cc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2Cl)c1
InChIKey: DJKMTKPWOQBKSW-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 480.95, ALogP 4.8, HBA 5, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2Cl)cc1CC(=O)O
InChIKey: MROUCNNGCDBWSW-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 480.95, ALogP 4.8, HBA 5, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
InChIKey: UQHKLJCYYLWRGF-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 501.37, ALogP 5.15, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3F)c(Cl)c2)Oc2ccccc21
InChIKey: NYJIUFYVDCEUIV-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.91, ALogP 4.63, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3ccc(F)c(CC(=O)O)c3)c(Cl)c2)Oc2ccccc21
InChIKey: INJUIJYGLDYSDZ-SFHVURJKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.91, ALogP 4.63, HBA 5, HBD 2, PSA 88.1, QED 0.51