lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCN2CCCC2)cc1
InChIKey: KKPXVGUQAVWREI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 318.51, ALogP 4.17, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCN2CCCCC2)cc1
InChIKey: GOQLUTFOAOFDJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 332.53, ALogP 4.56, HBA 3, HBD 0, PSA 15.71, QED 0.55
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)C)cccc21
InChIKey: SMJCAASNPAKOIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of N-arachidonoyl-dopamine-induced effect
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.49, ALogP 5.89, HBA 3, HBD 2, PSA 58.95, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(C(C)(C)C)ccc2c1
InChIKey: SNWGSQTYVCUKGJ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 296.46, ALogP 4.56, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccoc3)ccc2c1
InChIKey: ZTMMRPYTOJQXRD-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 306.41, ALogP 4.52, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccsc3)ccc2c1
InChIKey: VWVKTJUUIXCTMF-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 322.48, ALogP 4.99, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: VRYZIAQDGOAPGT-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.47, ALogP 4.27, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1C
InChIKey: DTNZMCVNYXFSAS-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 334.47, ALogP 3.97, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)cc2)S1(=O)=O
InChIKey: VUEFLJKLCMGDEG-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in CHO cells
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccc(F)cc2)S1(=O)=O
InChIKey: VUEFLJKLCMGDEG-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in CHO cells
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O
InChIKey: JWVNRZQALLUPMN-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O
InChIKey: JWVNRZQALLUPMN-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in CHO cells
Measurement: IC50 = 3185 nM (pChEMBL 5.5)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2cc(F)ccc2F)S1(=O)=O
InChIKey: UJEHPOIYQOLYRD-CYBMUJFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in CHO cells
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc(NC(C)=O)c1
InChIKey: DZTLOLIBSNAFTP-QFQXNSOFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.55, ALogP 5.36, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc(-c2ccccc2)c1
InChIKey: CTBZDBSILXBDGE-FYBSXPHGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 439.6, ALogP 7.07, HBA 2, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(Cl)cc1
InChIKey: MAMFPWJIWGBXFE-NTKDMRAZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 397.95, ALogP 6.06, HBA 2, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(Cl)cc1C
InChIKey: MVJHCHSVFFDHAX-KBMIEXCESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.97, ALogP 6.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): C[C@H](NC(=O)c1cccc2c(Cl)cn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: RMUKIVLVEMOFHB-HNNXBMFYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 930 nM (pChEMBL 6.0320000648498535)
Descriptors: MW 467.35, ALogP 6.19, HBA 3, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): Cc1cn(Cc2cccc(Cl)c2)c2c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)cccc12
InChIKey: XTRLBRLYAATAGR-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.93, ALogP 5.84, HBA 3, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: LFJXCZVMRYLIQY-HNNXBMFYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2alpha from human prostanoid FP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 110 nM (pChEMBL 6.959000110626221)
Descriptors: MW 467.35, ALogP 6.19, HBA 3, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(F)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: UCTQPNSFBJKPRX-HNNXBMFYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2alpha from human prostanoid FP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 504 nM (pChEMBL 6.297999858856201)
Descriptors: MW 450.9, ALogP 5.67, HBA 3, HBD 2, PSA 71.33, QED 0.4
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1)NO
InChIKey: KVLGBDQRHFSXJT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 338.32, ALogP 1.1, HBA 6, HBD 4, PSA 150.67, QED 0.24
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1cccc([N+](=O)[O-])c1)NO
InChIKey: LDEACJSXNFAXLK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.32, ALogP 1.1, HBA 6, HBD 4, PSA 150.67, QED 0.24
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1c(Cl)cccc1Cl)NO
InChIKey: PCXGOLKJYZHJAB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 362.21, ALogP 2.5, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc2ccccc2c1)NO
InChIKey: HPXNIWNVCNUTRT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 343.38, ALogP 2.35, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)NO
InChIKey: NDMLEXAVXKGATA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 426.47, ALogP 2.37, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): Cc1cc(OCCCN2CC3CCNC3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: GWXYGVYIVWODLJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.52, ALogP 4.05, HBA 4, HBD 2, PSA 53.18, QED 0.6
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCN2CCN(C)CC2)cc1
InChIKey: SFDPMTGAVWLFTM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 347.55, ALogP 3.32, HBA 4, HBD 0, PSA 18.95, QED 0.57
Compound (SMILES): CCN1CCN(CCCCCOc2ccc(CN(CC)CC)cc2)CC1
InChIKey: GNJQUDFEDYEQKH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 361.57, ALogP 3.72, HBA 4, HBD 0, PSA 18.95, QED 0.53
Compound (SMILES): CCN(CC)CCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: YYEPQRVDYRQJIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 320.52, ALogP 4.42, HBA 3, HBD 0, PSA 15.71, QED 0.5
Compound (SMILES): CCCN(CCC)CCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: OWOMDRQZDXTUDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 348.58, ALogP 5.2, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): CCCCN(CCCC)CCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: HGBWOIVRBIPLJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 376.63, ALogP 5.98, HBA 3, HBD 0, PSA 15.71, QED 0.31
Compound (SMILES): Cc1n[nH]cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: RXMDPWZLESOEDF-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 320.44, ALogP 3.96, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccn[nH]3)ccc2c1
InChIKey: MNBLFGKPLGBLBJ-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 3.65, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cn[nH]c3)ccc2c1
InChIKey: CBYMJXSYCPSHQC-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 3.65, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)on1
InChIKey: YFORIZAFPLSIPG-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 379.46, ALogP 4.09, HBA 6, HBD 0, PSA 68.46, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)noc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: STCHMMQIQVRPTC-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 393.49, ALogP 4.4, HBA 6, HBD 0, PSA 68.46, QED 0.58
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2cc(F)ccc2F)S1(=O)=O
InChIKey: UJEHPOIYQOLYRD-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2c(F)cccc2F)S1(=O)=O
InChIKey: KCQQWPYAESYXHU-GFCCVEGCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2c(F)cccc2F)S1(=O)=O
InChIKey: KCQQWPYAESYXHU-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)c(F)c2)S1(=O)=O
InChIKey: RDRQTGHODUVHMX-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccc(F)c(F)c2)S1(=O)=O
InChIKey: RDRQTGHODUVHMX-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: WSKHBZRJCGPPOH-RKNQSKIKSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of biotinylated VEGF165 binding to human recombinant VEGFR1 extracellular domain by competitive binding assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 954, ALogP -2.53, HBA 13, HBD 13, PSA 390.95, QED 0.1
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(C)cc1
InChIKey: GEBXIWZNCWWKDS-CJFMBICVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 377.53, ALogP 5.71, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(Oc2ccccc2)cc1
InChIKey: KDECZHVDASQXAL-WVXBCFDCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 455.6, ALogP 7.2, HBA 3, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1coc2ccccc12
InChIKey: ZJBBWLNWMSXEGT-WXTAPIANSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 403.52, ALogP 6.15, HBA 3, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1c(-c2ccccc2)oc2ccccc12
InChIKey: SEHULWLUUOAXBH-JIYROHSKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 479.62, ALogP 7.82, HBA 3, HBD 0, PSA 42.68, QED 0.3
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: OJSYHQJJZVGGBN-INIZCTEOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2alpha from human prostanoid FP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 785 nM (pChEMBL 6.105000019073486)
Descriptors: MW 466.46, ALogP 5.9, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cc(Cl)cc(OC(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: HQCZRLVYPNLNQN-HNNXBMFYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2alpha from human prostanoid FP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 516.9, ALogP 6.43, HBA 4, HBD 2, PSA 80.56, QED 0.3
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIKey: UINDZFWNNOYDTP-INIZCTEOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2alpha from human prostanoid FP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 580 nM (pChEMBL 6.236999988555908)
Descriptors: MW 466.46, ALogP 5.9, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIKey: GRRCVJJBAWZRGZ-HNNXBMFYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2alpha from human prostanoid FP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 100 nM (pChEMBL 7)
Descriptors: MW 500.9, ALogP 6.55, HBA 3, HBD 2, PSA 71.33, QED 0.32
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: SBMQYDBFUGYFTK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.5, ALogP 1.99, HBA 6, HBD 5, PSA 153.7, QED 0.21
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(-c2cncnc2)cc1)NO
InChIKey: UTTBZVIOMLTFET-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 1.65, HBA 6, HBD 4, PSA 133.31, QED 0.32
Compound (SMILES): Nc1cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc1Cl
InChIKey: IZCWUTNWQCXAHC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.78, ALogP 1.43, HBA 5, HBD 5, PSA 133.55, QED 0.22
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)NO
InChIKey: DEBSYXDRVTXVMW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 407.43, ALogP 1.7, HBA 7, HBD 4, PSA 153.91, QED 0.21
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)NO
InChIKey: GJKXLCSJSPBRCL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 421.45, ALogP 2.09, HBA 7, HBD 4, PSA 153.91, QED 0.21
Compound (SMILES): Cc1cc(OCCCN2CC3C(C2)N3C)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: SDOQBCOFSSDBJV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.49, ALogP 3.75, HBA 4, HBD 1, PSA 44.16, QED 0.51
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCN2CCCC2)cc1
InChIKey: HOYGAXAMLMNITI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 332.53, ALogP 4.56, HBA 3, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCN2CCCCC2)cc1
InChIKey: SUYMMQMOZJGWJT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 346.56, ALogP 4.95, HBA 3, HBD 0, PSA 15.71, QED 0.5
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCN2CCN(C)CC2)cc1
InChIKey: DBQPVZOFHMFYNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 361.57, ALogP 3.72, HBA 4, HBD 0, PSA 18.95, QED 0.53
Compound (SMILES): CCN1CCN(CCCCCCOc2ccc(CN(CC)CC)cc2)CC1
InChIKey: XZPGIQUZCJGMEY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.6, ALogP 4.11, HBA 4, HBD 0, PSA 18.95, QED 0.48
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: PNTWMBOXHYUHLX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 334.55, ALogP 4.81, HBA 3, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)o1
InChIKey: BZUOLQNPHMFGPW-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 335.45, ALogP 4.53, HBA 4, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cc(Br)no3)ccc2c1
InChIKey: RLDOROHJMZJOFY-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 386.29, ALogP 4.68, HBA 4, HBD 0, PSA 42.16, QED 0.65
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3nccs3)ccc2c1
InChIKey: UHGSEJDZVOPSFT-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 323.46, ALogP 4.39, HBA 4, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(C3=NCCS3)ccc2c1
InChIKey: CQOZCJAFTZEIHN-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 325.48, ALogP 3.76, HBA 4, HBD 0, PSA 28.49, QED 0.86
Compound (SMILES): Cc1nc(-c2cnccn2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: GPHSVVRXIKKAFP-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.57, ALogP 5.15, HBA 6, HBD 0, PSA 54.8, QED 0.45
Compound (SMILES): CC1(C)CN(Cc2ccccc2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SGVUYXVVBNOJLA-SFHVURJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.39, ALogP 4.39, HBA 3, HBD 0, PSA 53.33, QED 0.78
Compound (SMILES): N#Cc1ccc(Oc2ccc(F)cc2F)cc1C(F)(F)F
InChIKey: DZTBXKURUYOIDD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells coexpressing MMTV-ARE reporter gene assessed as inhibition of DHT-induced response
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 299.2, ALogP 4.65, HBA 2, HBD 0, PSA 33.02, QED 0.76
Compound (SMILES): CC1(C)CN(Cc2ccccc2F)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SVKKMYXNPUJKLG-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells coexpressing MMTV-ARE reporter gene assessed as inhibition of DHT-induced response
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 406.38, ALogP 4.53, HBA 3, HBD 0, PSA 53.33, QED 0.7
Compound (SMILES): CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1
InChIKey: MFUPVAJJYYGPPT-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells coexpressing MMTV-ARE reporter gene assessed as inhibition of DHT-induced response
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.48, ALogP 5.11, HBA 4, HBD 0, PSA 53.33, QED 0.61
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cc2ccccc2s1
InChIKey: XDIAZCIMRJFATN-NIYFSFCBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 419.59, ALogP 6.62, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1csc2ccccc12
InChIKey: UXYNEKLEPXVKQZ-WXTAPIANSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.59, ALogP 6.62, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc2c1oc1ccccc12
InChIKey: HVBCFVQCRABOJE-PRAQEBQASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 453.58, ALogP 7.3, HBA 3, HBD 0, PSA 42.68, QED 0.33
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1c[nH]c2ccccc12
InChIKey: BRYITMVYUBPGDS-WXTAPIANSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.54, ALogP 5.88, HBA 2, HBD 1, PSA 45.33, QED 0.59
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: BWXAZFCPGFKANL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human prostanoid EP2 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.47, ALogP 5.83, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: IFKQAJFRAOXFQO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 1291 nM (pChEMBL 5.888999938964844)
Descriptors: MW 512.92, ALogP 6.48, HBA 3, HBD 2, PSA 71.33, QED 0.31
Compound (SMILES): CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I
InChIKey: BRVDASGBMDNJFO-OYUVGMAPSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human recombinant P2Y14 receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 528.09, ALogP -1.9, HBA 9, HBD 6, PSA 208.61, QED 0.18
Compound (SMILES): CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QSIXIKNWMURNPT-BKZSBQMKSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 433.2, ALogP -2.52, HBA 11, HBD 6, PSA 222.36, QED 0.19
Compound (SMILES): CCN(CC)CC.CCO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: SDMBWEOBBCMGIF-RQDZQORCSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 447.23, ALogP -2.13, HBA 11, HBD 6, PSA 222.36, QED 0.19
Compound (SMILES): CC(C)(C)O/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.CCN(CC)CC
InChIKey: XLYQWPVJIOUUCF-VYFIMUGFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 475.28, ALogP -1.35, HBA 11, HBD 6, PSA 222.36, QED 0.2
Compound (SMILES): CC(C)(CC(=O)N1CC[C@@H](O)C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: CIQOXZIOZUZYAP-QWHCGFSZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.41, ALogP -0.15, HBA 5, HBD 2, PSA 96.67, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VQKSCYBKUIDZEI-STQMWFEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.4, ALogP 0.83, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): CC(C)(CC(=O)N1CC[C@@H](O)C1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ZIIJSCTUDMLPOE-RWMBFGLXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.4, ALogP -0.2, HBA 5, HBD 2, PSA 96.67, QED 0.72
Compound (SMILES): CC(C)(CC(=O)N1CC[C@H](O)C1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ZIIJSCTUDMLPOE-AVGNSLFASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.4, ALogP -0.2, HBA 5, HBD 2, PSA 96.67, QED 0.72
Compound (SMILES): CC(C)(CC(=O)N1CC[C@@H](F)C1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: SUZHUKDBNMKKTG-AGIUHOORSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.39, ALogP 0.78, HBA 4, HBD 1, PSA 76.44, QED 0.8
Compound (SMILES): CC(C)(CC(=O)N1CCC[C@H]1CO)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ORLJIXKKPRVJKG-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.43, ALogP 0.19, HBA 5, HBD 2, PSA 96.67, QED 0.71
Compound (SMILES): COCCC(C(=O)O)[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: QAOGQNRLWKYNAK-QVNUIZJESA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467.37, ALogP 4.71, HBA 4, HBD 3, PSA 91.42, QED 0.47
Compound (SMILES): O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@@H]1C1CC1
InChIKey: LWOGRYWBSQJZQD-HZPDHXFCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 25072 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.42, ALogP 2.94, HBA 5, HBD 1, PSA 96.02, QED 0.81
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1C1CCOCC1
InChIKey: IINYOCCKMVKUCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 470.47, ALogP 2.96, HBA 6, HBD 1, PSA 105.25, QED 0.74
Compound (SMILES): CC(C)(C)C1C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: PMTRKYRHVQKGGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.46, ALogP 3.58, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): CC(C)C1c2cn[nH]c2C(F)(F)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ASXMFJUHDKLPJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 375.83, ALogP 3.56, HBA 3, HBD 1, PSA 66.06, QED 0.89
Compound (SMILES): CN(C)CCN1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1
InChIKey: NJSDEGWKISRFRU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 551.71, ALogP 0.44, HBA 9, HBD 2, PSA 122.73, QED 0.35
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2ccccc2F)CC1
InChIKey: FQMDDNHJAAIYKQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 574.68, ALogP 2.22, HBA 8, HBD 2, PSA 119.49, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1
InChIKey: XSEREZCRIQFANN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 586.71, ALogP 2.09, HBA 9, HBD 2, PSA 128.72, QED 0.37
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: JKMQHCXIFJQOMJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 574.68, ALogP 2.22, HBA 8, HBD 2, PSA 119.49, QED 0.4
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCOCC5)cc4)CC3)CC2)cc1
InChIKey: DGNSDTQNQWONIY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 598.72, ALogP 2.28, HBA 9, HBD 2, PSA 136.56, QED 0.28
Compound (SMILES): Cc1ccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCOCC5)cc4)CC3)CC2)c(C)c1
InChIKey: FPRHOXXDKHGHSY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 584.74, ALogP 2.7, HBA 8, HBD 2, PSA 119.49, QED 0.39
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3occc3c2)cn1
InChIKey: KHXAHSQUXZAHQC-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 306.37, ALogP 2.78, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3sccc3c2)cn1
InChIKey: PTTYWIWCCUTHGV-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.44, ALogP 3.25, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]ncc3c2)cn1
InChIKey: XLYDLYFDZLEXIN-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.37, ALogP 1.91, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]ccc3c2)cn1
InChIKey: KVRFATCLIRGVFB-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1
InChIKey: VXDULNMFVNRQBT-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 373.38, ALogP 3.54, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): Cc1ccccc1[C@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1
InChIKey: PYNFKKBWKOSQPJ-XNMGPUDCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.59, ALogP 5.59, HBA 3, HBD 2, PSA 41.49, QED 0.45
Compound (SMILES): C[C@@H]1CCCN1C(=O)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: FIPUMARXDVGACY-RDBSUJKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.43, ALogP 1.22, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC(C)(CC(=O)N1CCSC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: DGUVLSDWTAPDEH-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.44, ALogP 0.74, HBA 5, HBD 1, PSA 76.44, QED 0.8
Compound (SMILES): CC(C)(CC(=O)N1CCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: DWTUXLZZVOILRG-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.43, ALogP 1.22, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC(C)(CC(=O)N1CC=CCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: OYUIBXZMQCSAHT-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.41, ALogP 1, HBA 4, HBD 1, PSA 76.44, QED 0.76
Compound (SMILES): CC(C)(CC(=O)N1CCC(=O)CC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: FDFFNTNCNATPDX-STQMWFEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.41, ALogP 0.4, HBA 5, HBD 1, PSA 93.51, QED 0.77
Compound (SMILES): CC(C)(CC(=O)N1CCOCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XALSBOYXAPDLFK-STQMWFEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.4, ALogP 0.07, HBA 5, HBD 1, PSA 85.67, QED 0.77
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: UGBOIMKMOKBZCW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.73, ALogP 7.12, HBA 3, HBD 0, PSA 39.19, QED 0.43
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: ZAIHNYNYKNVXOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed CHO cells
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 416.49, ALogP 4.55, HBA 3, HBD 0, PSA 50.27, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2F)cc1
InChIKey: QNZBVIYOTZMPOA-RMKNXTFCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 356.39, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C[C@@H]1N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@H](C2CC2)c2cn[nH]c2C1(F)F
InChIKey: CJQQDMKSAZWIFD-LKFCYVNXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 421.39, ALogP 4.06, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@H](C2CC2)c2cn[nH]c2C1(F)F
InChIKey: OTQRYXBWHHIALY-ISVAXAHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.38, ALogP 3.46, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C1C1CC1
InChIKey: VNQXLMZPYKCPBB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 447.43, ALogP 4.45, HBA 3, HBD 1, PSA 66.06, QED 0.7
Compound (SMILES): CC[C@@H]1c2cn[nH]c2C(F)(F)[C@H](CC)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: VGJQVTNXCJEIGB-YPMHNXCESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.4, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(F)(F)c2[nH]ncc2C1C(F)(F)F
InChIKey: KDRNZVYUFLXYDA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 435.3, ALogP 3.83, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2ccccn2)CC1
InChIKey: RWVGBBDAACKFOR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 557.67, ALogP 1.48, HBA 9, HBD 2, PSA 132.38, QED 0.4
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2ncccn2)CC1
InChIKey: ITQUODOQSFVYAA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 558.66, ALogP 0.87, HBA 10, HBD 2, PSA 145.27, QED 0.39
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2ccncc2)CC1
InChIKey: CWKUARBGJRTUFB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 557.67, ALogP 1.48, HBA 9, HBD 2, PSA 132.38, QED 0.4