lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: KVWORNUPJJABFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.39, ALogP 1.22, HBA 6, HBD 2, PSA 84.32, QED 0.59
Compound (SMILES): CC(=O)N1CCC(c2ccc(O)cc2)C1C(=O)N[C@H]1CCSCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: SRLYNPVHVAXJEQ-XZZNXKJUSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 588.73, ALogP 1.74, HBA 7, HBD 5, PSA 165.14, QED 0.35
Compound (SMILES): CC(C)c1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: SKRGZCVXYHATRB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 336.41, ALogP 1.78, HBA 6, HBD 2, PSA 84.32, QED 0.59
Compound (SMILES): CCc1c(Sc2cc(Cl)cc(Cl)c2)n(COCCO)c(=S)[nH]c1=O
InChIKey: VNZBUAWVGRVNPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 407.34, ALogP 3.89, HBA 6, HBD 2, PSA 67.25, QED 0.41
Compound (SMILES): Cc1cc(C)cc(Sc2c(C)c(=O)[nH]c(=S)n2COCCO)c1
InChIKey: ONCRUJZZJRECMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.48, ALogP 2.95, HBA 6, HBD 2, PSA 67.25, QED 0.48
Compound (SMILES): CCc1cccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1
InChIKey: SFEDJTBLPUXZCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 336.41, ALogP 1.53, HBA 6, HBD 2, PSA 84.32, QED 0.59
Compound (SMILES): Cc1cc(C)cc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1
InChIKey: JMQRGJWYVNHODX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 336.41, ALogP 1.58, HBA 6, HBD 2, PSA 84.32, QED 0.62
Compound (SMILES): CC(C)NCC(O)c1ccc2ccccc2c1
InChIKey: HRSANNODOVBCST-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 229.32, ALogP 2.87, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): COc1ccccc1Sc1c(C)c(=O)[nH]c(=O)n1COCCO
InChIKey: UWJSDUZCLIJBEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 338.39, ALogP 0.97, HBA 7, HBD 2, PSA 93.55, QED 0.58
Compound (SMILES): O=C1NCc2c1c(-c1ccccc1)cc1[nH]c3ccccc3c21
InChIKey: CDJLKKNQEXKYSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.35, ALogP 4.23, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(O)n2)cc(C(C)(C)C)c1O
InChIKey: YRRFIBPGPRSMJJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.43, ALogP 4.21, HBA 5, HBD 2, PSA 66.24, QED 0.83
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=S)n2COCCO)c1
InChIKey: BFWDEZUKKBSUKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.54, ALogP 3.76, HBA 6, HBD 2, PSA 67.25, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(SCC(F)(F)F)s2)cc(C(C)(C)C)c1O
InChIKey: HYPDPUFNFYZDEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.52, ALogP 6.16, HBA 5, HBD 1, PSA 46.01, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(N=C(N)N)o2)cc(C(C)(C)C)c1O
InChIKey: GGNKIZROYJYQFI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 331.42, ALogP 2.94, HBA 5, HBD 3, PSA 123.55, QED 0.57
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(COCCO)c(=S)[nH]c1=O
InChIKey: VANBLRXIQQOIJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 366.51, ALogP 3.2, HBA 6, HBD 2, PSA 67.25, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(O)s2)cc(C(C)(C)C)c1O
InChIKey: WWZRRRDQLCSEED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.43, ALogP 4.21, HBA 5, HBD 2, PSA 66.24, QED 0.83
Compound (SMILES): CCCOc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: BUJXQQWRTSOLOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.51, ALogP 5.29, HBA 5, HBD 1, PSA 55.24, QED 0.81
Compound (SMILES): CC(C)Oc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: BCJNNDQKUPBJIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.51, ALogP 5.29, HBA 5, HBD 1, PSA 55.24, QED 0.82
Compound (SMILES): CSc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1
InChIKey: UQDWRYPLIVQNCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 336.53, ALogP 5.23, HBA 5, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(-c2noc(NC#N)n2)cc(C(C)(C)C)c1O
InChIKey: BBOHPBJORQIKDS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 314.39, ALogP 3.93, HBA 6, HBD 2, PSA 94.97, QED 0.64
Compound (SMILES): CC(=O)N1CCC(c2ccc(O)cc2)C1C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: VAZGXXMURSMRGV-INAZGPRKSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 592.74, ALogP 1.61, HBA 8, HBD 5, PSA 165.14, QED 0.33
Compound (SMILES): Cc1c(Sc2cccc(Br)c2)n(COCCO)c(=O)[nH]c1=O
InChIKey: FAQXXPPCZGCMKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 387.26, ALogP 1.73, HBA 6, HBD 2, PSA 84.32, QED 0.58
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: XMXGGIWSFRIOKL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): CCCSc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1
InChIKey: JPRXWEJQPJHAPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.53, ALogP 5.66, HBA 5, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCSc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1
InChIKey: WKHFKMPKSNNFBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.5, ALogP 5.27, HBA 5, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(NC#N)n2)cc(C(C)(C)C)c1O
InChIKey: RMARUWMZUTXBJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 330.46, ALogP 4.4, HBA 6, HBD 2, PSA 81.83, QED 0.63
Compound (SMILES): CC(C)(C)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIKey: IRAJAJYBBMVTFR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 297.32, ALogP 2.07, HBA 8, HBD 1, PSA 100.06, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(NC#N)o2)cc(C(C)(C)C)c1O
InChIKey: XHFSJZHATNKAKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 314.39, ALogP 3.93, HBA 6, HBD 2, PSA 94.97, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(N=C(N)N)s2)cc(C(C)(C)C)c1O
InChIKey: NWSJNXMRDTXLLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 347.49, ALogP 3.41, HBA 5, HBD 3, PSA 110.41, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(N=C(N)N)n2)cc(C(C)(C)C)c1O
InChIKey: NBOPYOBZQNDPOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 347.49, ALogP 3.41, HBA 5, HBD 3, PSA 110.41, QED 0.57
Compound (SMILES): COc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1
InChIKey: RJMUGLYVCLYNDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 320.46, ALogP 4.51, HBA 5, HBD 1, PSA 55.24, QED 0.88
Compound (SMILES): Nc1nc2n[nH]cc2c2nc(-c3ccco3)nn12
InChIKey: YKWJNVFPKLFRRE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 241.21, ALogP 0.84, HBA 7, HBD 2, PSA 110.92, QED 0.51
Compound (SMILES): CC(C)Cc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: CNXJTIGSMUWUFT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 401.47, ALogP 3.76, HBA 8, HBD 1, PSA 100.06, QED 0.46
Compound (SMILES): Cc1c(Sc2cccc(F)c2)n(COCCO)c(=O)[nH]c1=O
InChIKey: DROKKNCXSIVRJW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 326.35, ALogP 1.1, HBA 6, HBD 2, PSA 84.32, QED 0.61
Compound (SMILES): CC(=O)N1CCC(c2ccc(O)cc2)C1C(=O)N[C@H]1CCSC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: FPCLQJCVDNGFQH-NULCOVKLSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 574.7, ALogP 1.35, HBA 7, HBD 5, PSA 165.14, QED 0.36
Compound (SMILES): CC(=O)N1CCC(c2ccc(O)cc2)C1C(=O)N[C@H]1CSCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: FUMUNZSMTFBHGN-NULCOVKLSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 574.7, ALogP 1.35, HBA 7, HBD 5, PSA 165.14, QED 0.36
Compound (SMILES): CCc1c(Sc2cc(Cl)cc(Cl)c2)n(COCCO)c(=O)[nH]c1=O
InChIKey: MHEVAGSEJUCLJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.28, ALogP 2.52, HBA 6, HBD 2, PSA 84.32, QED 0.56
Compound (SMILES): Nc1nc2c(cnn2CCO)c2nc(-c3ccco3)nn12
InChIKey: CBHWZESTUNVRSU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 285.27, ALogP 0.31, HBA 9, HBD 2, PSA 120.29, QED 0.56
Compound (SMILES): Nc1nc2c(cnn2-c2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: KJPNSZSRTOORTA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 317.31, ALogP 2.31, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\SCCCC(=O)OC
InChIKey: BJKGFAXUOWQOOJ-XMJAAHAFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 336.54, ALogP 6.22, HBA 3, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): CCCCCN(C(=O)CCCC)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: UXPXDVPWMPHDER-IHGFCISLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 458.73, ALogP 6.43, HBA 2, HBD 0, PSA 40.62, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(O)o2)cc(C(C)(C)C)c1O
InChIKey: QBSXHWPOIXJHIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 290.36, ALogP 3.74, HBA 5, HBD 2, PSA 79.38, QED 0.84
Compound (SMILES): Cc1coc(C)c1C(=O)/C=C/c1cc2ccccc2nc1Cl
InChIKey: HNKFFOHQXWRBNX-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration required against 5-lipoxygenase activity in cytosolic fractions of human neutrophils
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 311.77, ALogP 4.99, HBA 3, HBD 0, PSA 43.1, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3cccnc3)nc2-c2ccc(F)cc2)cc1
InChIKey: HLDHGCXLULNDEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 410.5, ALogP 5.08, HBA 5, HBD 0, PSA 59.92, QED 0.47
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: MEXUTNIFSHFQRG-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: In vitro for inhibitory activity against cAMP-dependent protein kinase from bovine heart (A-kinase)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 4.2, HBA 1, HBD 3, PSA 60.68, QED 0.39
Compound (SMILES): O=C1NCc2c(-c3ccccc3)cc3[nH]c4ccccc4c3c21
InChIKey: LXUYLBLULBTTCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 298.35, ALogP 4.23, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): CC(C)c1c(Sc2ccccc2)n(COCCO)c(=S)[nH]c1=O
InChIKey: ZMPHYRPJRYPMDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 352.48, ALogP 3.15, HBA 6, HBD 2, PSA 67.25, QED 0.46
Compound (SMILES): CCCCCCCCC#CC/C=C\C=C\Sc1cccc(C(=O)OC)c1
InChIKey: RVYVEFPIDDSYLV-GCYSJDCNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.56, ALogP 6.78, HBA 3, HBD 0, PSA 26.3, QED 0.14
Compound (SMILES): CCCCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: NSGXVWJIQHDYOE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 11-17
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 297.32, ALogP 2.12, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3cccs3)nc2-c2ccc(F)cc2)cc1
InChIKey: ISMZMNIRFHOTII-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.54, ALogP 5.75, HBA 5, HBD 0, PSA 47.03, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccccc2F)cc1
InChIKey: JOAVZZKMDXSPHI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.95, ALogP 6.34, HBA 4, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(NN)s2)cc(C(C)(C)C)c1O
InChIKey: AHIOUXABOCYPEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.46, ALogP 3.79, HBA 6, HBD 3, PSA 84.06, QED 0.58
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: MSJODEOZODDVGW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor from rat cerebral cortex membranes using [3H](R)-PIA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 285.69, ALogP 2.77, HBA 6, HBD 1, PSA 82.24, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(CCc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: ODYNMIGMQVXSMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.56, ALogP 5.8, HBA 4, HBD 0, PSA 47.03, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccccc2)cc1
InChIKey: GAZUHBWABSZZFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.96, ALogP 6.2, HBA 4, HBD 0, PSA 47.03, QED 0.39
Compound (SMILES): Cn1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIKey: DBOSLFUBDMMBMA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding ability of adenosine A1 receptor by using [3H]CHA as radioligand in rat whole brain homogenate
Measurement: Ki = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 255.24, ALogP 0.85, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PUYNLRZJFOQWRV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat brain membranes
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)s2)cc1
InChIKey: ZHYUKADXCUKIAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.62, ALogP 6.98, HBA 4, HBD 0, PSA 47.03, QED 0.33
Compound (SMILES): CCCCCCCC/C=C\C/C=C\C=C\Sc1ccc(C(=O)OC)cc1
InChIKey: JCZBKOBMYRONQS-SUEXWYRNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.57, ALogP 7.33, HBA 3, HBD 0, PSA 26.3, QED 0.12
Compound (SMILES): Nc1nc2c(cnn2Cc2ccc(F)cc2)c2nc(-c3ccco3)nn12
InChIKey: WRXAWLLASUJMMD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 349.33, ALogP 2.5, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)s2)cc1
InChIKey: FZDZYBFQXQOSSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.53, ALogP 5.7, HBA 5, HBD 0, PSA 56.26, QED 0.4
Compound (SMILES): CCCCCCCC/C=C\C/C=C\C=C\Sc1ccccc1C(=O)OC
InChIKey: VLXDRZKBFBJYTB-ALMRBCHNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.57, ALogP 7.33, HBA 3, HBD 0, PSA 26.3, QED 0.12
Compound (SMILES): Nc1nc2c(cnn2CCOCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: WFWZCXBEKOUWJL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.39, ALogP 2.53, HBA 9, HBD 1, PSA 109.29, QED 0.45
Compound (SMILES): COc1cccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1
InChIKey: VDJSZCISAWKVQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 338.39, ALogP 0.97, HBA 7, HBD 2, PSA 93.55, QED 0.58
Compound (SMILES): Nc1nc2c(cnn2CCCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: IOFSPRVFMMEYIS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.
Measurement: Ki = 2705 nM (pChEMBL 5.570000171661377)
Descriptors: MW 373.42, ALogP 3.34, HBA 8, HBD 1, PSA 100.06, QED 0.46
Compound (SMILES): Cc1c(Sc2cccc(O)c2)n(COCCO)c(=O)[nH]c1=O
InChIKey: UPUZXWXCBFZFMI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 324.36, ALogP 0.67, HBA 7, HBD 3, PSA 104.55, QED 0.53
Compound (SMILES): CCCCCCCCCCC/C=C\C=C\SCCCC(=O)OC
InChIKey: VHJNZIJMELYAQD-XDQHYEHBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 340.57, ALogP 6.66, HBA 3, HBD 0, PSA 26.3, QED 0.18
Compound (SMILES): CCCCn1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIKey: YHJRRZYBKBAVDT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding ability of adenosine A1 receptor by using [3H]CHA as radioligand in rat whole brain homogenate
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 297.32, ALogP 2.12, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): CCC(C)Cn1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIKey: GKRRATVZAGEQCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 311.35, ALogP 2.36, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): Cc1c(Sc2cccc(C#N)c2)n(COCCO)c(=O)[nH]c1=O
InChIKey: WYTLWIIWRNMZTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 0.83, HBA 7, HBD 2, PSA 108.11, QED 0.6
Compound (SMILES): CCCCCCCC/C=C\C/C=C\C=C\SCCCC(=O)OC
InChIKey: BCCIWBSBPMCVDG-CVWBSBFRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 338.56, ALogP 6.44, HBA 3, HBD 0, PSA 26.3, QED 0.15
Compound (SMILES): CSc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1
InChIKey: DNDIDQDVFFMEAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.47, ALogP 4.88, HBA 5, HBD 1, PSA 46.01, QED 0.82
Compound (SMILES): COc1c(C(C)(C)C)cc(-c2nnc(S)s2)cc1C(C)(C)C
InChIKey: OOQUQJACOYHCKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.53, ALogP 5.1, HBA 5, HBD 1, PSA 35.01, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(S)o2)cc(C(C)(C)C)c1O
InChIKey: NLPCADSXKOYQIB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 306.43, ALogP 4.33, HBA 5, HBD 2, PSA 59.15, QED 0.77
Compound (SMILES): Cc1c(Sc2cccc([N+](=O)[O-])c2)n(COCCO)c(=O)[nH]c1=O
InChIKey: UPEYCEARDQFTGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 353.36, ALogP 0.87, HBA 8, HBD 2, PSA 127.46, QED 0.33
Compound (SMILES): CCCCCN(C(=O)c1ccccc1)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: HKPRPTRQOGLUMA-PGXNKZIHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 478.72, ALogP 6.55, HBA 2, HBD 0, PSA 40.62, QED 0.43
Compound (SMILES): Cc1c(Sc2cccc(I)c2)n(COCCO)c(=O)[nH]c1=O
InChIKey: IMZNGHOLZIVECC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.26, ALogP 1.57, HBA 6, HBD 2, PSA 84.32, QED 0.41
Compound (SMILES): CCCCCN(C(=O)CCCCBr)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: HMRMTWUTVVIJSI-IHGFCISLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 537.63, ALogP 6.8, HBA 2, HBD 0, PSA 40.62, QED 0.24
Compound (SMILES): CCCCCCCCC#CC/C=C\C=C\SCCCC(=O)OC
InChIKey: NXYCNVKEVANDDC-XDQHYEHBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 336.54, ALogP 5.89, HBA 3, HBD 0, PSA 26.3, QED 0.18
Compound (SMILES): CCSc1nnc(-c2nc(C(C)(C)C)c(O)c(C(C)(C)C)n2)s1
InChIKey: UXJLZLPNHILXSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.53, ALogP 4.41, HBA 7, HBD 1, PSA 71.79, QED 0.83
Compound (SMILES): Nc1nc2c(cnn2CCN2CCOCC2)c2nc(-c3ccco3)nn12
InChIKey: BHFAEKDOJGKFLR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 354.37, ALogP 0.65, HBA 10, HBD 1, PSA 112.53, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccncc3)nc2-c2ccc(F)cc2)cc1
InChIKey: DKAFNEJRHQVNSH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.5, ALogP 5.08, HBA 5, HBD 0, PSA 59.92, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2cc(F)ccc2F)cc1
InChIKey: GWIQYAOYWCPJSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.94, ALogP 6.48, HBA 4, HBD 0, PSA 47.03, QED 0.35
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: UTLPKQYUXOEJIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CSc1nnc(-c2nc(C(C)(C)C)c(O)c(C(C)(C)C)n2)s1
InChIKey: UHAUUAGUJDZJLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.5, ALogP 4.02, HBA 7, HBD 1, PSA 71.79, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(NC#N)s2)cc(C(C)(C)C)c1O
InChIKey: WMQPXCDMTTVYMR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.46, ALogP 4.4, HBA 6, HBD 2, PSA 81.83, QED 0.63
Compound (SMILES): OCCn1ncc2c1nc(NCc1ccccc1)n1nc(-c3ccco3)nc21
InChIKey: OSZWVJJBQZGBPD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 375.39, ALogP 2.34, HBA 9, HBD 2, PSA 106.3, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2cccc(F)c2)cc1
InChIKey: WKZPKGNJWJXPNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.95, ALogP 6.34, HBA 4, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1
InChIKey: DAJQCRGTLOLIJQ-JLHYYAGUSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 258.32, ALogP 4.74, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIKey: WMKGGPCROCCUDY-PHEQNACWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 234.3, ALogP 3.98, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): CNc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: NQEBHDNBJGTJKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 319.47, ALogP 4.55, HBA 5, HBD 2, PSA 58.04, QED 0.85
Compound (SMILES): CCCCCCCC/C=C\C/C=C\C=C\Sc1cccc(C(=O)OC)c1
InChIKey: LSCPGNUHRNLUTC-PIZVHZJPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 372.57, ALogP 7.33, HBA 3, HBD 0, PSA 26.3, QED 0.12
Compound (SMILES): CN(C=O)[C@H]1CCC2C3CC[C@H]4NC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: JEXVJSUZISIWIH-GWZHURQHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 332.49, ALogP 2.96, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCC1(CC)CCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC1=O
InChIKey: RQWHAASFVALSEJ-BZSNNMDCSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 526.68, ALogP 1.02, HBA 8, HBD 6, PSA 170.85, QED 0.28
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O
InChIKey: AJBBEYXFRYFVNM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 55.63 nM (pChEMBL 7.25)
Descriptors: MW 486.53, ALogP 3.26, HBA 8, HBD 2, PSA 134.8, QED 0.37
Compound (SMILES): Nc1nc2nn(Cc3ccc(F)cc3)cc2c2nc(-c3ccco3)nn12
InChIKey: BJALMNZBJQDVQK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding ability of adenosine A1 receptor by using [3H]CHA as radioligand in rat whole brain homogenate
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 349.33, ALogP 2.5, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)Nc4ccccc4C(C)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: AAYAXEYKWMOSAT-NTCAYCPXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 7.67 nM (pChEMBL 8.119999885559082)
Descriptors: MW 499.57, ALogP 4.23, HBA 7, HBD 2, PSA 118.85, QED 0.26
Compound (SMILES): CCCCCN(C(=O)CCC)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: WBGPDNKNLSWTLR-GQLLQZSASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 444.7, ALogP 6.04, HBA 2, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(C(F)(F)F)nc2-c2ccc(F)cc2)cc1
InChIKey: SAVMISCIBLZUAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.41, ALogP 5.04, HBA 4, HBD 0, PSA 47.03, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: KFVRJZYYYMWSEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.51, ALogP 5.69, HBA 4, HBD 0, PSA 47.03, QED 0.44
Compound (SMILES): CC(=O)c1ccccc1NC(=O)/C=C/c1ccc(-c2nc3c(=O)n(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3[nH]2)cc1
InChIKey: UHNOJOQLUPXYJS-DYTRJAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against rat adenosine A1 receptor in rat brain membrane using [3H]R-PIA
Measurement: Ki = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 595.66, ALogP 5.5, HBA 7, HBD 2, PSA 118.85, QED 0.17
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: ZKUCFFYOQOJLGT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccc(Cl)cc3)nc2-c2ccc(F)cc2)cc1
InChIKey: JNVALRCBOIOUGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.95, ALogP 6.34, HBA 4, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: DHKKONBXGAAFTB-OTYYAQKOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.41, ALogP 4.34, HBA 5, HBD 2, PSA 75.99, QED 0.79
Compound (SMILES): CCCCCCCC/C=C\C/C=C\C=C\SCCCC(=O)O
InChIKey: YRBDHTFMZHCRCL-MPAZIYIRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 324.53, ALogP 6.35, HBA 2, HBD 1, PSA 37.3, QED 0.22
Compound (SMILES): O=C(O)COc1ccc(-c2nc3c(=O)n(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3[nH]2)cc1
InChIKey: WDHLDLUOOPJCQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 482.5, ALogP 3.11, HBA 7, HBD 2, PSA 119.21, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(Cc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: JYEIFLFWIPVEJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.53, ALogP 5.61, HBA 4, HBD 0, PSA 47.03, QED 0.42
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: ORDOTDQORVZNKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.47, ALogP 4.2, HBA 6, HBD 0, PSA 73.33, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccn1)c1ccccc1
InChIKey: GYPWVWMVBAKTHW-MDZDMXLPSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 209.25, ALogP 2.98, HBA 2, HBD 0, PSA 29.96, QED 0.57
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccccc1
InChIKey: CTKKGXDAWIAYSA-JSAVKQRWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 274.36, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: IXDDZIVBYAEUTN-OMQSBVIBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 639.71, ALogP -1.16, HBA 10, HBD 7, PSA 231.54, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: NIIOQEIZEWMBBI-UFYCRDLUSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 566.7, ALogP 0.96, HBA 8, HBD 6, PSA 173.93, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(Cl)c(Cl)c1
InChIKey: JRNHEVUNNACLIL-GQCTYLIASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration required against 5-lipoxygenase activity in cytosolic fractions of human neutrophils
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 267.11, ALogP 4.48, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4cccc(C(C)=O)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: DSQNPGQGZQBMQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(F)cc2)cc1
InChIKey: VCLNQQUCGTWUKD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.95, ALogP 6.34, HBA 4, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(CCCc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1
InChIKey: ZFYZGEYHPXPYJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.48, ALogP 6.96, HBA 4, HBD 0, PSA 47.03, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)sc2-c2ccc(F)cc2)cc1
InChIKey: PFTRBDVYBNQYDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.51, ALogP 5.69, HBA 4, HBD 0, PSA 47.03, QED 0.44
Compound (SMILES): CCC(CC)N(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: IPRXHMGTIKEHQX-APZKOQPTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 402.62, ALogP 4.87, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CCc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: HNZGGCXVUAIRRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 361.46, ALogP 4.58, HBA 4, HBD 0, PSA 47.03, QED 0.68
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: KVHPRFAHAAGVCW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 4.33, HBA 4, HBD 0, PSA 47.03, QED 0.71
Compound (SMILES): CC(C)CN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: NXXBOHRMYWWVFA-AJEODCSWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 7.31 nM (pChEMBL 8.140000343322754)
Descriptors: MW 388.6, ALogP 4.33, HBA 2, HBD 0, PSA 40.62, QED 0.67