lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(COCc3ccncc3)c[nH]c(=O)c2Br)c1
InChIKey: SRCLNNQHLDDRMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase Y181C mutant
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.69, ALogP 4.57, HBA 5, HBD 1, PSA 88, QED 0.6
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3cc(Cl)ccc23)CC1.Cl
InChIKey: UHBZPVXIAZOSSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.96, ALogP 4.65, HBA 3, HBD 0, PSA 28.48, QED 0.76
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3cc(Br)ccc23)CC1.Cl
InChIKey: CNGGFGYHTPZRMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.41, ALogP 4.76, HBA 3, HBD 0, PSA 28.48, QED 0.7
Compound (SMILES): Cc1ccc2c(C(=O)N3CCN(C)CC3)cn(CC3CCCCC3)c2c1
InChIKey: OTVBKTJTSQCANS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 353.51, ALogP 3.92, HBA 3, HBD 0, PSA 28.48, QED 0.84
Compound (SMILES): Cc1[nH]c(=O)c(Br)c(Oc2cc(Cl)cc(C#N)c2)c1Cc1ccccc1
InChIKey: ZUWGSIRYVVRFFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase Y181C mutant
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.7, ALogP 5.35, HBA 3, HBD 1, PSA 65.88, QED 0.61
Compound (SMILES): Cc1[nH]c(=O)c(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1CCOc1ccccc1
InChIKey: DRFLVPFZPYVDBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase Y181C mutant
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.28, ALogP 5.28, HBA 4, HBD 1, PSA 75.11, QED 0.59
Compound (SMILES): Cc1[nH]c(=O)c(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1CCCc1ccncc1
InChIKey: RBWHRCDZSIAIRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase Y181C mutant
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.29, ALogP 5.22, HBA 4, HBD 1, PSA 78.77, QED 0.6
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3cc(OC)ccc23)CC1.O=C(O)/C=C\C(=O)O
InChIKey: LVKRVGBGJTVSKA-BTJKTKAUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.54, ALogP 4.01, HBA 4, HBD 0, PSA 37.71, QED 0.78
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(F)cccc23)CC1.Cl
InChIKey: QMRUDPFQGULEKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 371.5, ALogP 4.14, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(F)c(CC(=O)N3CCc4ccccc4C3)[nH]c(=O)c2Br)c1
InChIKey: NKFVQEVFDPDVSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 516.75, ALogP 4.72, HBA 4, HBD 1, PSA 86.19, QED 0.54
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CC(=O)N3CCc4ccccc4C3)[nH]c(=O)c2Cl)c1
InChIKey: UBEJRWAPBGFIFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.31, ALogP 4.47, HBA 4, HBD 1, PSA 86.19, QED 0.63
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(Cl)cccc23)CC1.Cl
InChIKey: AHGWAIIBUTYNFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.96, ALogP 4.65, HBA 3, HBD 0, PSA 28.48, QED 0.76
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(Br)cccc23)CC1.Cl
InChIKey: REBXEOSBRPNTBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.41, ALogP 4.76, HBA 3, HBD 0, PSA 28.48, QED 0.7
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(C)cccc23)CC1
InChIKey: RPRYTMAQVWICAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.54, ALogP 4.31, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCC3)c3c(OC)cccc23)CC1.Cl
InChIKey: AEQBWBNVTDUQLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 369.51, ALogP 3.62, HBA 4, HBD 0, PSA 37.71, QED 0.81
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCCC3)c3c(OC)cccc23)CC1.Cl
InChIKey: NRODGXXBQVNSIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 397.56, ALogP 4.4, HBA 4, HBD 0, PSA 37.71, QED 0.7
Compound (SMILES): CCN1CCN(C(=O)c2cn(Cc3ccccc3)c3c(OC)cccc23)CC1.Cl
InChIKey: MNQPXOGICPDAJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 377.49, ALogP 3.48, HBA 4, HBD 0, PSA 37.71, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)c1cn(CC2CCCCC2)c2ccccc12
InChIKey: BOXNXHIMJOGAMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 346.47, ALogP 5.15, HBA 2, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): CN(C)CCNC(=O)c1cn(CC2CCCCC2)c2ccccc12
InChIKey: XDCTVCMADUWJNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 327.47, ALogP 3.51, HBA 3, HBD 1, PSA 37.27, QED 0.88
Compound (SMILES): CN(C)CCN(C)C(=O)c1cn(CC2CCCCC2)c2ccccc12
InChIKey: BXYNHIHRWDYYSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 341.5, ALogP 3.86, HBA 3, HBD 0, PSA 28.48, QED 0.8
Compound (SMILES): CCN1CCN(C(=O)c2cn(CCN3CCOCC3)c3c(OC)cccc23)CC1
InChIKey: ZGARQGHOXSTBAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 400.52, ALogP 1.76, HBA 6, HBD 0, PSA 50.18, QED 0.74
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)C[C@H]1C.Cl
InChIKey: YVNLJRQPWFDVJR-GMUIIQOCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.56, ALogP 4.4, HBA 4, HBD 0, PSA 37.71, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2cn(CC3CCCCC3)c3ccccc23)CC1
InChIKey: QOWQYZCVGXKVQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.48, ALogP 3.61, HBA 3, HBD 0, PSA 28.48, QED 0.85
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3ccccc23)CC1.O=C(O)C(F)(F)F
InChIKey: FMJBETJJBIEMSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 353.51, ALogP 4, HBA 3, HBD 0, PSA 28.48, QED 0.83
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3cccc(F)c23)CC1.Cl
InChIKey: QSFUPMRSLWJWGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.5, ALogP 4.14, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)C[C@@H]1C.Cl
InChIKey: YVNLJRQPWFDVJR-FERBBOLQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.56, ALogP 4.4, HBA 4, HBD 0, PSA 37.71, QED 0.75
Compound (SMILES): CCN1[C@H](C)CN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)C[C@@H]1C.Cl
InChIKey: PGGOWTCRZAQDJI-AQDIUKAZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.59, ALogP 4.78, HBA 4, HBD 0, PSA 37.71, QED 0.71
Compound (SMILES): Cc1cccc2c1c(C(=O)N1CCN(C)CC1)cn2CC1CCCCC1
InChIKey: NFCBQYQLVBBJGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 353.51, ALogP 3.92, HBA 3, HBD 0, PSA 28.48, QED 0.84
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)CC1(C)C.Cl
InChIKey: JVWVHWQMYBOCRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.59, ALogP 4.79, HBA 4, HBD 0, PSA 37.71, QED 0.71
Compound (SMILES): COc1cccc2c(C(=O)N3CCN(C)[C@H](C)C3)cn(CC3CCCCC3)c12.Cl
InChIKey: HKDNZWSVLVVYEP-UNTBIKODSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 383.54, ALogP 4.01, HBA 4, HBD 0, PSA 37.71, QED 0.8
Compound (SMILES): COc1cccc2c(C(=O)N3CCN(C)[C@@H](C)C3)cn(CC3CCCCC3)c12.Cl
InChIKey: HKDNZWSVLVVYEP-LMOVPXPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human cannabinoid CB2 receptor expressed in Sf9 insect cells after 70 mins by scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 383.54, ALogP 4.01, HBA 4, HBD 0, PSA 37.71, QED 0.8
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)cn(CC3CCCCC3)c12.Cl
InChIKey: YTYAKTGPSFZMRK-GNXQHMNLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human cannabinoid CB2 receptor expressed in Sf9 insect cells after 70 mins by scintillation counting
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 397.56, ALogP 4.39, HBA 4, HBD 0, PSA 37.71, QED 0.77
Compound (SMILES): COc1cccc2c(C(=O)N3CCN(C)C(C)(C)C3)cn(CC3CCCCC3)c12.Cl
InChIKey: PUJOVRFAXSDWML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.56, ALogP 4.4, HBA 4, HBD 0, PSA 37.71, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)N/N=C1\C(=O)N(CC2CCCCC2)c2cc(OCCN3CCOCC3)ccc21
InChIKey: YXSBZUPXVUDQNW-PNOGMODKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 504.63, ALogP 3.39, HBA 6, HBD 1, PSA 83.47, QED 0.53
Compound (SMILES): COc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Cc4nc(Cl)nc(Cl)n4)ccc3c2O)cc1.[Na+]
InChIKey: HCZLTSIHUKPUHN-RXQWRGDBSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human GST-tagged PRMT1 assessed as inhibition of histone methylation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 520.35, ALogP 5.3, HBA 9, HBD 2, PSA 147.22, QED 0.26
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3ccc(F)cc23)CC1.Cl
InChIKey: SXVMENMIZXPCNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.5, ALogP 4.14, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3ccc(Cl)cc23)CC1.Cl
InChIKey: GPVZAERKQDFRNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.96, ALogP 4.65, HBA 3, HBD 0, PSA 28.48, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)N1CCN(C)CC1)cn2CC1CCCCC1
InChIKey: WYKONUHKIAZPJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.51, ALogP 3.92, HBA 3, HBD 0, PSA 28.48, QED 0.84
Compound (SMILES): COC(=O)c1cc2cc(NCc3c(C)cccc3Cl)cnc2[nH]1
InChIKey: KNTPBVJWLVSQOV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 329.79, ALogP 3.92, HBA 4, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): COC(=O)c1cc2cc(NCc3cccs3)cnc2[nH]1
InChIKey: CVNGIJDNTWLTPR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 287.34, ALogP 3.02, HBA 5, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): COC(=O)c1cc2cc(NCc3cc[nH]n3)cnc2[nH]1
InChIKey: YABPBMZTKLWFAM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 1473 nM (pChEMBL 5.829999923706055)
Descriptors: MW 271.28, ALogP 1.68, HBA 5, HBD 3, PSA 95.69, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
InChIKey: MHKBMNACOMRIAW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis
Measurement: EC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 184.11, ALogP 1.21, HBA 5, HBD 1, PSA 106.51, QED 0.55
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: OSZMZSCLTXNQBE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.49, ALogP 4.45, HBA 7, HBD 1, PSA 69.79, QED 0.54
Compound (SMILES): N#CCc1ccc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)cc1
InChIKey: UVUFHBHHORVNIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.4, ALogP 4.15, HBA 5, HBD 1, PSA 66.53, QED 0.77
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChIKey: NORCRZDORGFXKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-c1cnnc(C)c1
InChIKey: ACFIVGINFPMMJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.49, ALogP 4.86, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: WCIBDBXRAYHIOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.46, ALogP 3.59, HBA 8, HBD 1, PSA 90.1, QED 0.54
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: XPLGLLQQEDYFGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 429.48, ALogP 3.46, HBA 8, HBD 1, PSA 90.1, QED 0.5
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cnnc(C)c1
InChIKey: AIIXJIZRCORSOE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-n1cnc(C)c1
InChIKey: MIQMEJLKMKROBE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.51, ALogP 3.77, HBA 8, HBD 1, PSA 90.1, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1noc(C)n1
InChIKey: MZFPTIXOXMZJMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.48, ALogP 3.63, HBA 9, HBD 1, PSA 111.2, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCN3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: RDPXIFBTABKBRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.5, ALogP 3.93, HBA 8, HBD 1, PSA 73.03, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CCN3CC(C)(C)O)ccc1-n1cnc(C)c1
InChIKey: BTNXVCWIQLQWLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 411.51, ALogP 3.07, HBA 9, HBD 2, PSA 93.26, QED 0.64
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3ccccc3)[nH]c(=O)c2Cl)c1
InChIKey: MJGSFESTTCEATI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.25, ALogP 5.13, HBA 3, HBD 1, PSA 65.88, QED 0.66
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SVZUXFAZHKXJHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.5, ALogP 3.25, HBA 9, HBD 2, PSA 93.26, QED 0.48
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3nc4ccccc4o3)[nH]c(=O)c2Cl)c1
InChIKey: OUVWKUKGERGVBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase Y181C mutant
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.26, ALogP 5.27, HBA 5, HBD 1, PSA 91.91, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3ccccn3)[nH]c(=O)c2Cl)c1
InChIKey: GIBAAGPVYLSKSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase Y181C mutant
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 386.24, ALogP 4.53, HBA 4, HBD 1, PSA 78.77, QED 0.7
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3cccnc3)[nH]c(=O)c2Cl)c1
InChIKey: AAMLKUANSMSCLF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase Y181C mutant
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.24, ALogP 4.53, HBA 4, HBD 1, PSA 78.77, QED 0.7
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCN3CCC2CC2)ccc1-n1cnc(C)c1
InChIKey: JYYUIRGWOPZJQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.5, ALogP 3.53, HBA 8, HBD 1, PSA 73.03, QED 0.66
Compound (SMILES): CCn1nccc1CNc1cnc2[nH]c(C(=O)OC)cc2c1
InChIKey: KENHMYXWDPBTAU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 299.33, ALogP 2.18, HBA 6, HBD 2, PSA 84.83, QED 0.71
Compound (SMILES): COC(=O)c1cc2cc(NCc3ccc4[nH]ccc4c3)cnc2[nH]1
InChIKey: CSGDMICHMNNVRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase T315I mutant (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 320.35, ALogP 3.44, HBA 4, HBD 3, PSA 82.8, QED 0.5
Compound (SMILES): COC(=O)c1cc2cc(NCc3ccc4cc[nH]c4c3)cnc2[nH]1
InChIKey: KAXCHEJKCNRZCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 320.35, ALogP 3.44, HBA 4, HBD 3, PSA 82.8, QED 0.5
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3ccncc3)[nH]c(=O)c2Cl)c1
InChIKey: RVCMMFMWSZSTMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase Y181C mutant
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.24, ALogP 4.53, HBA 4, HBD 1, PSA 78.77, QED 0.7
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3cccc(Cl)c3)[nH]c(=O)c2Cl)c1
InChIKey: AIQIHWBTHPEFQU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase Y181C mutant
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.7, ALogP 5.78, HBA 3, HBD 1, PSA 65.88, QED 0.57
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(F)c(CCc3ccccc3)[nH]c(=O)c2Cl)c1
InChIKey: GQWPFMAGLFKOJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.24, ALogP 5.27, HBA 3, HBD 1, PSA 65.88, QED 0.63
Compound (SMILES): COC(=O)c1cc2cc(NCc3ccc4[nH]cnc4c3)cnc2[nH]1
InChIKey: LPALEHGSOYDTQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 321.34, ALogP 2.84, HBA 5, HBD 3, PSA 95.69, QED 0.5
Compound (SMILES): COC(=O)c1cc2cc(NCc3cc4nc[nH]c4cc3C)cnc2[nH]1
InChIKey: XKESCVSLVRLBPT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 3037 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.37, ALogP 3.15, HBA 5, HBD 3, PSA 95.69, QED 0.5
Compound (SMILES): COC(=O)c1cc2cc(NCc3cnc4[nH]ccc4c3)cnc2[nH]1
InChIKey: GIKOLBWSCQNXAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 321.34, ALogP 2.84, HBA 5, HBD 3, PSA 95.69, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIKey: PCBCIXWBAPIVDV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation after 5 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 218.55, ALogP 1.86, HBA 5, HBD 1, PSA 106.51, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(Cl)c1O
InChIKey: NJOGBEJNDBBDIZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation after 5 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 253, ALogP 2.52, HBA 5, HBD 1, PSA 106.51, QED 0.64
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: CJXDCAHFYNJPTI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.51, ALogP 4.02, HBA 8, HBD 1, PSA 90.1, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1ccnnc1
InChIKey: XJKKUMGGCRZLGE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 441.5, ALogP 3.73, HBA 8, HBD 1, PSA 98.06, QED 0.49
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3cc(C)n[nH]3)cnc2[nH]1
InChIKey: RIPRIRIGNNHFGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 299.29, ALogP 1.63, HBA 5, HBD 3, PSA 112.76, QED 0.64
Compound (SMILES): COc1nc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: CYOIIUJMQAMQCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)(C)CC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: WDUWNLHXJVAVNC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 475.53, ALogP 4.34, HBA 8, HBD 1, PSA 90.1, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cc(C)cnn1
InChIKey: RIECJYZTRNZIHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cnc(C)nc1
InChIKey: FLWYMPRMOKCVLR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COC(=O)c1cc2cc(NCc3ccccc3Br)cnc2[nH]1
InChIKey: MOEQLLUONDJIIJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 360.21, ALogP 3.72, HBA 4, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): COC(=O)c1cc2cc(NCc3ccccc3C)cnc2[nH]1
InChIKey: ONXVBFWIQSGWAH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 295.34, ALogP 3.27, HBA 4, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): COC(=O)c1cc2cc(NCc3ccccc3C(F)(F)F)cnc2[nH]1
InChIKey: MFAPLYWBOUSVJJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.31, ALogP 3.98, HBA 4, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-c1nc(C)no1
InChIKey: XHLUYXKYEUFUJS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.45, ALogP 4.45, HBA 8, HBD 1, PSA 90.89, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3n(n2)C2(CC2)CC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: RKELUJLKVGWPHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 473.51, ALogP 4.09, HBA 8, HBD 1, PSA 90.1, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2cc(F)ccc2F)ccc1-n1cnc(C)c1
InChIKey: COQZVNPOYIUIIK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.49, ALogP 4.3, HBA 8, HBD 1, PSA 90.1, QED 0.44
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)n1
InChIKey: ZLCRHLIHTFFBDJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.47, ALogP 2.86, HBA 9, HBD 1, PSA 102.99, QED 0.5
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2Cl)ccc1-n1cnc(C)n1
InChIKey: PKZWBBLJGMOPBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.92, ALogP 3.51, HBA 9, HBD 1, PSA 102.99, QED 0.47
Compound (SMILES): COC(=O)c1cc2cc(NCc3ccccc3OC)cnc2[nH]1
InChIKey: XHNJVFQIMAESOO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 2224 nM (pChEMBL 5.650000095367432)
Descriptors: MW 311.34, ALogP 2.97, HBA 5, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COC(=O)c1cc2cc(NCc3c(Cl)cccc3Cl)cnc2[nH]1
InChIKey: DJCLBOJZORFUMR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 350.21, ALogP 4.27, HBA 4, HBD 2, PSA 67.01, QED 0.69
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3ccc4[nH]ccc4c3)cnc2[nH]1
InChIKey: KXJQXFXXPCNCQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 3206 nM (pChEMBL 5.489999771118164)
Descriptors: MW 334.34, ALogP 3.08, HBA 4, HBD 3, PSA 99.87, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(C(=C(Cl)Cl)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: VZHWDFOBMSXVGL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation after 5 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 461.13, ALogP 3.93, HBA 10, HBD 2, PSA 213.02, QED 0.47
Compound (SMILES): CC(C)(c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: XGDRLUOCCGMFEF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation after 5 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 408.28, ALogP 3.06, HBA 10, HBD 2, PSA 213.02, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccc(Nc3nc4n(n3)CCCC4c3ccc(F)cc3)cc2)o1
InChIKey: HABKWGAMOAYFIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.42, ALogP 4.44, HBA 7, HBD 1, PSA 81.66, QED 0.55
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C(F)(F)F)ccc1-n1cnc(C)n1
InChIKey: GGCYEJXAWFPQOL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.47, ALogP 3.88, HBA 9, HBD 1, PSA 102.99, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)B1O[C@@H]2[C@H]3CC[C@H](C3(C)C)[C@]2(C)O1
InChIKey: ZPCJETCKXFKNQU-GMRPQCPKSA-N
Target: Proteasome subunit beta type-7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99436
Assay: Inhibition of trypsin-like activity of proteasome beta7 subunit (unknown origin)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 681.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)B(O)O
InChIKey: BJJCLDNVNAULGO-GNKBHMEESA-N
Target: Proteasome subunit beta type-7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99436
Assay: Inhibition of trypsin-like activity of proteasome beta7 subunit (unknown origin)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 547.47
Compound (SMILES): COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@]1(CC3)Cc2c(O)c3c(c(O)c2O1)C(=O)C(OC)=CC3=O
InChIKey: CKLKRRFSZZUFKT-SANMLTNESA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 522.42, ALogP 2.26, HBA 12, HBD 3, PSA 179.03, QED 0.33
Compound (SMILES): COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)OC1(Cc2c(O)c4c(c(O)c2O1)C(=O)C(OC)=CC4=O)CC3O
InChIKey: VGXVKHPGBHVPMW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 538.42, ALogP 1.75, HBA 13, HBD 4, PSA 199.26, QED 0.27
Compound (SMILES): CC1(C)[C@H]2CC3OB(COc4ccc5ncnc(Nc6cccc(Cl)c6)c5c4)O[C@@]3(C)[C@@H]1C2
InChIKey: BOUNJMRFWGSGKI-IRHHMBFTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase (unknown origin) using poly(Glu:Tyr) as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.77
Compound (SMILES): OB(O)/C=C/COc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: VIPOQJAHVKQJOC-FARCUNLSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase (unknown origin) using poly(Glu:Tyr) as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.59
Compound (SMILES): COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)OC1(Oc2c(cc4cc(C)oc(=O)c4c2O)C2OC21)C3O
InChIKey: MRNNMFMPNANLHB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 508.39, ALogP 1.78, HBA 12, HBD 4, PSA 185.49, QED 0.28
Compound (SMILES): COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@]1(Oc2c(cc4cc(C)oc(=O)c4c2O)[C@@H](O)[C@@H]1O)[C@@H]3O
InChIKey: DGMDECJODXVYFT-KPUCWWTGSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 526.41, ALogP 0.74, HBA 13, HBD 6, PSA 213.42, QED 0.24
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
InChIKey: PNQKGQJZPWPRDM-DZKIICNBSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.27, ALogP 4.94, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)ccc(Br)c12
InChIKey: LQZVTORZIAYQLZ-XEZPLFJOSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human Nox2 expressed in COS7 cells co-transfected with human p22-phox,p47phox and p67-phox assessed as inhibition of PMA-induced superoxide generation by L-012 chemiluminescence analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 399.17, ALogP 5.7, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): OB(O)c1ccc(COc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1
InChIKey: LSYOWFCFCUXBCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase (unknown origin) using poly(Glu:Tyr) as substrate
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 405.65
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1ccccc12
InChIKey: ZVZCYSQBQLWXCC-HRCADAONSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.38, ALogP 4.18, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
InChIKey: NVFMZIRQCMFQLH-DZKIICNBSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 322.29, ALogP 5.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3ccccc3[C@H](CC2(C)C)N1Cc1cccc(F)c1
InChIKey: JRZVZOJLFGFLMZ-RJGXRXQPSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.49, ALogP 6.23, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(-c4nn[nH]n4)c3)ccc12
InChIKey: UEWMYTIDOPPABK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 345.39, ALogP 3.27, HBA 7, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIKey: DJMDNVUOCCVFSW-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 355.44, ALogP 3.5, HBA 6, HBD 1, PSA 85.94, QED 0.59
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(CO)c3)ccc12
InChIKey: IGXSGROAHXJWRM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 307.38, ALogP 3.59, HBA 5, HBD 2, PSA 72.03, QED 0.59
Compound (SMILES): CC(=O)c1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIKey: XNTMMYCKZNCGSD-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 319.39, ALogP 4.3, HBA 5, HBD 1, PSA 68.87, QED 0.56
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3ccc(NC=O)cc3)ccc12
InChIKey: DUVCNAROPYWHII-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 320.38, ALogP 3.66, HBA 5, HBD 2, PSA 80.9, QED 0.56