lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: SBNGTUNIBSXQPH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 550.14, ALogP 5.07, HBA 4, HBD 4, PSA 84.83, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2c1ccccc1
InChIKey: JJAYAAFBSRHMID-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 534.06, ALogP 6.05, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): N#CN/C(=N\c1ccc2c(c1)CCN2c1nc(-c2ccc(OC(F)(F)F)cc2)cs1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DUHIBZQWPXSVSJ-YTTGMZPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 684.75, ALogP 6.83, HBA 9, HBD 4, PSA 130.72, QED 0.04
Compound (SMILES): CCCCCCCCc1csc(N2CCc3cc(N/C(=N/c4ccc(CCNC[C@H](O)c5cccnc5)cc4)NC#N)ccc32)n1
InChIKey: QFCITAMWSYJESW-UMSFTDKQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 636.87, ALogP 7.17, HBA 8, HBD 4, PSA 121.49, QED 0.03
Compound (SMILES): CC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](c2ccccc2)c2ccc(Cl)cc21
InChIKey: PIYVAPZSWIDNTQ-DNQXCXABSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 553.49, ALogP 5.97, HBA 3, HBD 3, PSA 90.54, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@@H](NC(=O)Nc1cccc(Cl)c1)C[C@H]2c1ccccc1
InChIKey: NACOKSRFWNZWTN-DQEYMECFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 533.07, ALogP 5.62, HBA 3, HBD 3, PSA 90.54, QED 0.4
Compound (SMILES): CC(C)C[C@@H](C(=O)NCCO)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VUGAWSMBDUQEPR-MNEFBYGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 479.58, ALogP -1.14, HBA 7, HBD 6, PSA 174.09, QED 0.21
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4C5CCC4CC4(CCCO4)C5)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: JHJHCOACTCIKNP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Effective concentration binding towards TR-beta-1 in E25B2 cells (agonistic activity)
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 595.46, ALogP 3.59, HBA 9, HBD 2, PSA 143.82, QED 0.46
Compound (SMILES): CC(C)(NC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: DVASHPOLPKOKGD-FQLXRVMXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 581.12, ALogP 6.45, HBA 3, HBD 3, PSA 90.54, QED 0.23
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCF)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: FJQZNSRAELHXBT-HSHPMGMFSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 591.68, ALogP 2.32, HBA 9, HBD 4, PSA 166.28, QED 0.27
Compound (SMILES): CCC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](c2ccccc2)c2ccccc21
InChIKey: UWZVTINXEBCDPO-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 533.07, ALogP 5.7, HBA 3, HBD 3, PSA 90.54, QED 0.36
Compound (SMILES): Cc1cccc2c1N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2c1ccccc1
InChIKey: JHFTVYNYYKDISE-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 533.07, ALogP 5.62, HBA 3, HBD 3, PSA 90.54, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: VLOYTQPFWGGMKU-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 591.71, ALogP 4.45, HBA 9, HBD 3, PSA 124.96, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](c2ccccc2)c2cc(Cl)ccc21
InChIKey: ALPLVUYDOOIUAE-ISKFKSNPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 553.49, ALogP 5.97, HBA 3, HBD 3, PSA 90.54, QED 0.36
Compound (SMILES): CCCCCCCCc1csc(N2CCc3cc(N/C(S)=N/c4ccc(CCNC[C@H](O)c5cccnc5)cc4)ccc32)n1
InChIKey: ZCBPJVOMBQECAQ-XIFFEERXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 628.91, ALogP 8.03, HBA 7, HBD 4, PSA 85.67, QED 0.04
Compound (SMILES): N#CN/C(=N\c1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(C(N)=O)c1
InChIKey: UPWFWUGEOVNJIM-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 443.51, ALogP 2.22, HBA 6, HBD 5, PSA 148.45, QED 0.11
Compound (SMILES): Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: GUAVICDUHINOJD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 492.94, ALogP 2.56, HBA 8, HBD 2, PSA 134.59, QED 0.56
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCN(C(=O)c3ccccc3)CC2)Cc2ccc(Cl)cc2)CC1
InChIKey: AMRXDMFAGJZGHN-HKBQPEDESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 706.31, ALogP 4.4, HBA 6, HBD 0, PSA 101.55, QED 0.29
Compound (SMILES): CC(C)(C)CC(=O)N1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: OSIKZXMAWQMSAN-LJAQVGFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 700.35, ALogP 4.52, HBA 6, HBD 0, PSA 101.55, QED 0.34
Compound (SMILES): C1=C(c2cccs2)C2CCN1CC2
InChIKey: BYOZMAAKKNZOCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 191.3, ALogP 2.81, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NCCC(C)C
InChIKey: MNCXVLXVHKSGGP-ZWKOTPCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.59, ALogP 0.78, HBA 6, HBD 5, PSA 133.55, QED 0.31
Compound (SMILES): COc1cccc(-c2cc3c(nn2)-c2ccccc2C3=O)c1
InChIKey: VMMVYTINFCBHDT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.31, ALogP 3.36, HBA 4, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4C5CCC4CC4(C5)OCCO4)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: CIWCTQFJPAPNJY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 597.43, ALogP 2.78, HBA 10, HBD 2, PSA 153.05, QED 0.45
Compound (SMILES): N#CC(CCCN1CCN(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: DIMUJAOXZJEAPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.58, ALogP 5.09, HBA 3, HBD 0, PSA 30.27, QED 0.52
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2ccccc2)CC1
InChIKey: IYHFUJULQNQFMX-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 343.9, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](c2ccccc2)c2ccccc21
InChIKey: IBOMYHWWSMSHBV-DNQXCXABSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 519.05, ALogP 5.31, HBA 3, HBD 3, PSA 90.54, QED 0.43
Compound (SMILES): NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: MPEGRCNLPCPVSF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 449.04, ALogP 5.35, HBA 3, HBD 2, PSA 49.49, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O
InChIKey: VGYIJMOFZCOKDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.31, ALogP 3.36, HBA 4, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)Nc4ccccc4)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: WXZZOFUBDRCHGZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 521.34, ALogP 3.53, HBA 8, HBD 3, PSA 143.38, QED 0.35
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N3CCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: XTSRYUAHCOQDSE-ZOMYCCNSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 585.7, ALogP 2.47, HBA 9, HBD 3, PSA 157.49, QED 0.33
Compound (SMILES): N#CN/C(=N\c1ccc2ccccc2c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: ZMALNKNZJJJCCV-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 450.55, ALogP 4.27, HBA 5, HBD 4, PSA 105.36, QED 0.11
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3ccc1c1[nH]c3ccccc3c21
InChIKey: HVVKFYHINSILFO-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.35, ALogP 4.51, HBA 2, HBD 2, PSA 61.96, QED 0.32
Compound (SMILES): N#CN/C(=N\c1ccc2c(c1)N(c1nc(-c3ccc(OC(F)(F)F)cc3)cs1)CC2)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: KIXNFVIBTBUZLQ-YTTGMZPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 684.75, ALogP 6.83, HBA 9, HBD 4, PSA 130.72, QED 0.04
Compound (SMILES): CCCCCCCCc1csc(N2CCc3ccc(N/C(=N/c4ccc(CCNC[C@H](O)c5cccnc5)cc4)NC#N)cc32)n1
InChIKey: ZWIMCEIAKQTCIU-UMSFTDKQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 636.87, ALogP 7.17, HBA 8, HBD 4, PSA 121.49, QED 0.03
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: ZCJVEAQKQPJJOE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 488.58, ALogP 5.74, HBA 6, HBD 1, PSA 81.01, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3n2)CC1
InChIKey: CDDVHWKFFCJTOZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccccc3N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: ALSNOSFKYCYLJH-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 498.63, ALogP 4.97, HBA 3, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): CN(C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](c2ccccc2)c2ccccc21)C(C)(C)C
InChIKey: UGINDELNLJSTRU-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 533.07, ALogP 5.66, HBA 3, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): Cc1ccccc1NC(=O)N[C@@H]1C[C@H](c2ccccc2)c2ccccc2N(CC(=O)NC(C)(C)C)C1=O
InChIKey: ZMTRGKKPVWRAII-ILBGXUMGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 1467 nM (pChEMBL 5.829999923706055)
Descriptors: MW 498.63, ALogP 4.97, HBA 3, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): O=C1N[C@H](C(=O)O)CSCCCCCCCCC1CS
InChIKey: QUJBSFHTAGTYEJ-KIYNQFGBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for the inhibition of angiotensin converting enzyme from rabbit lung
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 319.49, ALogP 2.58, HBA 4, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3n2)CC1
InChIKey: PPJBKDPFCCVNFU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 419.53, ALogP 2.97, HBA 6, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
InChIKey: INDXRHKLECFZHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2nc3ccccc3n3cccc23)CC1
InChIKey: KWGKDFPPFUUSKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 457.58, ALogP 3.83, HBA 6, HBD 1, PSA 62.11, QED 0.41
Compound (SMILES): O=C1c2ccccc2-c2nncc(-c3ccccc3)c21
InChIKey: XXAMPLSBRNFBAB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 93700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 258.28, ALogP 3.36, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnccc21
InChIKey: MNGSKNUHZZSDIM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 182.18, ALogP 1.69, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)S
InChIKey: YHIHBFWTEDMUPR-PXNSSMCTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 371.55, ALogP 3.37, HBA 4, HBD 2, PSA 49.57, QED 0.6
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1c[nH]cn1
InChIKey: KPFZRSHCCBNZOG-FQEVSTJZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 376.5, ALogP 4.08, HBA 3, HBD 1, PSA 52.23, QED 0.71
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: QVELSCNTBHCXNR-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 491.64, ALogP 5.47, HBA 5, HBD 0, PSA 65.16, QED 0.33
Compound (SMILES): CCCC[C@H]1CN(c2cccc(C)c2C)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: KRDCKLXYBSFBNW-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 455.61, ALogP 4.83, HBA 5, HBD 0, PSA 65.16, QED 0.49
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1cncn1Cc1ccccc1
InChIKey: BVPFWVMLSPTNSG-SANMLTNESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.63, ALogP 5.6, HBA 4, HBD 0, PSA 41.37, QED 0.34
Compound (SMILES): CCCC[C@H]1CN(Oc2cccc(C(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: RYQUTFHCUCTHFO-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 > 0.15 nM (pChEMBL 9.824000358581543)
Descriptors: MW 511.55, ALogP 5.02, HBA 6, HBD 0, PSA 74.39, QED 0.4
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#Cc1ccc(C#N)cc1)c1ccc(C#N)cc1
InChIKey: WHPKJYJVLZBIAP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 453.51, ALogP 4.74, HBA 6, HBD 0, PSA 98.42, QED 0.41
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#Cc1ccccc1)c1ccc(C#N)cc1
InChIKey: BBVMIKDYONNPSU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.5, ALogP 4.87, HBA 5, HBD 0, PSA 74.63, QED 0.43
Compound (SMILES): CCCC[C@H]1CN(c2cccc(C)c2C)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: KRDCKLXYBSFBNW-VWLOTQADSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]GGPP incorporation into recombinant human RhoA by Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.61, ALogP 4.83, HBA 5, HBD 0, PSA 65.16, QED 0.49
Compound (SMILES): CCCC[C@H]1CN(Oc2cccc(C(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: RYQUTFHCUCTHFO-QHCPKHFHSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]GGPP incorporation into recombinant human RhoA by Geranylgeranyl transferase type I
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 511.55, ALogP 5.02, HBA 6, HBD 0, PSA 74.39, QED 0.4
Compound (SMILES): Cc1cn(C2CC(OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)CC3OP(=O)(O)OCC3OC(n4cnc5c(O)nc(N)nc54)CC3OP(=O)(O)OCC3OC(n4cnc5c(O)nc(N)nc54)CC3OP(=O)(O)OCC3OC(n4cnc5c(O)nc(N)nc54)CC3O)C(COP(=O)(O)C(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)O2)c(=O)[nH]c1=O
InChIKey: RPHQLPJIHQYYNX-ZBJFWUTMSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 2422.15
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BYYQYXVAWXAYQC-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against wild type human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 472.38, ALogP 5, HBA 3, HBD 2, PSA 71.19, QED 0.39
Compound (SMILES): Nc1nc(N)c2cc(CNc3cccc4ccccc34)cnc2n1
InChIKey: BBVNYSAAUUALLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: JSYXAMQNGRVZDR-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned neurokinin 1 receptor, based on the displacement of [125I]-labeled substance P
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 534.46, ALogP 6.29, HBA 3, HBD 2, PSA 71.19, QED 0.22
Compound (SMILES): Cc1cccc(SCc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: BJEHFQWNCMHCBT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 298.38, ALogP 2.18, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: BYQRFLXQLXLHND-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned neurokinin 1 receptor, based on the displacement of [125I]-labeled substance P
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 466.46, ALogP 5.27, HBA 3, HBD 2, PSA 71.19, QED 0.36
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC
InChIKey: MDBNODWEXWKOIX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 314.43, ALogP 3.15, HBA 5, HBD 2, PSA 87.05, QED 0.82
Compound (SMILES): Nc1ncnc2c1ncn2C1C=CC(OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1
InChIKey: VUGGRZMGKXPUEU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA synthesis by HIV reverse transcriptase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.2, ALogP 0.66, HBA 11, HBD 5, PSA 229.44, QED 0.26
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)c1ccc(OCc2ccccc2)cc1
InChIKey: PQBMLKMRCJUPJU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 359.45, ALogP 3.25, HBA 4, HBD 2, PSA 66.84, QED 0.71
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC
InChIKey: UIMWAYHYLHGYET-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 300.41, ALogP 2.76, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): N=C(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: XXTWZTPVNIYSJZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 521.64, ALogP 2.14, HBA 5, HBD 4, PSA 145.45, QED 0.25
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-HAEOHBJNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccncc1)C2
InChIKey: JOOFYVHUUHEJPP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 253.34, ALogP 3.44, HBA 2, HBD 0, PSA 22.12, QED 0.84
Compound (SMILES): COc1cccc2c1CCC(Cc1ccncc1)C2
InChIKey: GNJGYRHMDVPIGY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 253.35, ALogP 3.44, HBA 2, HBD 0, PSA 22.12, QED 0.84
Compound (SMILES): Oc1ccc2c(c1)CC(Cc1ccncc1)C2
InChIKey: OQVIVKTTYYDAGR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 225.29, ALogP 2.74, HBA 2, HBD 1, PSA 33.12, QED 0.85
Compound (SMILES): Cn1cc(C(C(=O)NS(=O)(=O)c2ccccc2)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21
InChIKey: QYBAEPJHJXGPBW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.53, ALogP 2.64, HBA 7, HBD 2, PSA 129.72, QED 0.43
Compound (SMILES): Cc1ccc(SCc2cnc3nc(N)nc(N)c3c2C)cc1
InChIKey: HDHAIYFBPPDPIX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 311.41, ALogP 3.1, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCCCC(F)(F)C(F)(F)F)s1
InChIKey: FKGIVIHRGSYAAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.34, ALogP 1.88, HBA 6, HBD 2, PSA 115.04, QED 0.42
Compound (SMILES): COc1ccc(OC)c(CCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: VRAFZGTXFNQHGJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 339.4, ALogP 2.3, HBA 7, HBD 2, PSA 109.17, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C\c2ncc[nH]2)cc1
InChIKey: KEZZYCQFVMWFJF-AUWJEWJLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 250.28, ALogP 0.81, HBA 4, HBD 2, PSA 101.2, QED 0.79
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1C(F)(F)F)c1ccccc1
InChIKey: GOQORMIBYOZRHK-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned neurokinin 1 receptor, based on the displacement of [125I]-labeled substance P
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 466.46, ALogP 5.27, HBA 3, HBD 2, PSA 71.19, QED 0.36
Compound (SMILES): COc1ccc(OC)c(CCc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: VFVUSRHPUOYRCK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 326.36, ALogP 1.39, HBA 8, HBD 2, PSA 122.06, QED 0.72
Compound (SMILES): N/C(S)=N/N=C/c1ccccn1
InChIKey: GXBCCUBTQFNGFA-BJMVGYQFSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pHOT DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 180.24, ALogP 0.66, HBA 3, HBD 2, PSA 63.63, QED 0.3
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCCC3)c2)cc1
InChIKey: WDFMDNUTOSLOPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 382.28, ALogP 2.86, HBA 5, HBD 1, PSA 76.29, QED 0.65
Compound (SMILES): Cc1cn(C2CC(OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)CC3OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3O)C(COP(=O)(O)C(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)O2)c(=O)[nH]c1=O
InChIKey: UACUACUJWOOXJU-PQORIPMASA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 2562.22
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)c1ccc(Oc2ccccc2)cc1
InChIKey: VHSLQMAEMWULPV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 345.42, ALogP 3.46, HBA 4, HBD 2, PSA 66.84, QED 0.75
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC
InChIKey: OOJLJEDKMZDNKK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 286.38, ALogP 2.37, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc[nH]2)CC1
InChIKey: QCDUWXTWVDOIDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 328.42, ALogP 1.58, HBA 4, HBD 2, PSA 60.6, QED 0.85
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(C)c1OC
InChIKey: ZRFPOKUZWBSQLB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 272.35, ALogP 2.11, HBA 5, HBD 2, PSA 87.05, QED 0.89
Compound (SMILES): Cc1c(CSc2cccc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: ZHWDUKIUIZWUMD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 347.45, ALogP 3.94, HBA 6, HBD 2, PSA 90.71, QED 0.55
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)C(C)C)C(C)C
InChIKey: FYCWNHMOEDOUAC-IISJEUGJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 781, ALogP 3.75, HBA 9, HBD 5, PSA 189.23, QED 0.11
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FVWJYYTZTCVBKE-ROUWMTJPSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa nuclear extracts after 3 hrs by ELISA
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 442.73, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: JZZMDHQYBFQRMW-ROUWMTJPSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of HBV subgenotype D3 [3H]-myr-preS1 (2 to 48 residues) peptide binding to human NTCP in HEK293 cells preincubated for 5 mins followed by substrate addition and measured after 10 mins using by microplate scintillation counter analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.74, ALogP 7.08, HBA 2, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): Cc1cccc(C)c1C[C@@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O
InChIKey: GKYITRXFIIFDSO-SMIHKQSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from mu opioid receptor
Measurement: Ki = 7.62 nM (pChEMBL 8.119999885559082)
Descriptors: MW 566.71, ALogP -0.57, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): NS(=O)(=O)Oc1ccc(Cl)cc1
InChIKey: CQGQVNKFCSRASR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 207.64, ALogP 0.92, HBA 3, HBD 1, PSA 69.39, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccsc2)CC1
InChIKey: GNQPGILCDIYTAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 373.52, ALogP 3.09, HBA 5, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C)s2)CC1
InChIKey: CFLRPBRDNCKUGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 387.55, ALogP 3.4, HBA 5, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: PMNNJWNEWDGYIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.32, ALogP 0.44, HBA 6, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: FNKGYWFCFILCJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 264.33, ALogP 0.17, HBA 6, HBD 2, PSA 115.04, QED 0.74
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: TYQYRKDGHAPZRF-INIZCTEOSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.35, ALogP 2.78, HBA 3, HBD 2, PSA 68.11, QED 0.71
Compound (SMILES): Cc1c(CCc2cccc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: JWXPTVVVLVRJEZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 329.41, ALogP 3.44, HBA 5, HBD 2, PSA 90.71, QED 0.6
Compound (SMILES): COc1cccc(SCc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: DRYMWBIWPSHKGY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 1.89, HBA 8, HBD 2, PSA 112.83, QED 0.7
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: GCBPAPVOMPJQHK-NQIIRXRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: binding affinity towards HIV-1 Protease enzyme
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 456.59, ALogP 2.92, HBA 5, HBD 4, PSA 112.46, QED 0.4
Compound (SMILES): CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21
InChIKey: PYSZMARKHQLZJY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 547.63, ALogP 4.25, HBA 7, HBD 2, PSA 129.72, QED 0.34
Compound (SMILES): NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: HLNBZYKOBLAYTJ-BDTNDASRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from mu opioid receptor
Measurement: Ki = 7.17 nM (pChEMBL 8.140000343322754)
Descriptors: MW 538.65, ALogP -1.19, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1
InChIKey: HQTLTGWAQGLCHN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition against TXA2/PGH2 receptor using [3H]-SQ 29,548 as radioligand in human platelet membrane preparation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 509, ALogP 4.82, HBA 5, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): CNc1cc(S(=O)(=O)c2ccc(N)cc2)cc(Br)n1
InChIKey: VQGXDKWYDBXYNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD as radioligand
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 342.22, ALogP 2.3, HBA 5, HBD 2, PSA 85.08, QED 0.66
Compound (SMILES): NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OJIVGUBQABAVAH-BDTNDASRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from mu opioid receptor
Measurement: Ki = 0.172 nM (pChEMBL 9.760000228881836)
Descriptors: MW 554.65, ALogP -1.48, HBA 7, HBD 8, PSA 241.04, QED 0.07
Compound (SMILES): COc1ccc(N(CC(=O)O)C(=O)C(C)CS)cc1OC
InChIKey: NJDAYGPSIZTEGR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 313.38, ALogP 1.69, HBA 5, HBD 2, PSA 76.07, QED 0.75
Compound (SMILES): COc1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1
InChIKey: AYWZDQSVYRGCLX-DEOSSOPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned neurokinin 1 receptor, based on the displacement of [125I]-labeled substance P
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 428.49, ALogP 4.26, HBA 4, HBD 2, PSA 80.42, QED 0.41
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: ZADZOIWPCBRVKE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc[nH]2)CC1
InChIKey: YHPCJOOLDBROGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.44, ALogP 1.97, HBA 4, HBD 2, PSA 60.6, QED 0.76
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)c1
InChIKey: LCSNDNCRMYQLCV-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 422.53, ALogP 4.96, HBA 4, HBD 2, PSA 80.42, QED 0.55
Compound (SMILES): COc1c(C)cc(Cc2cnc(N)nc2N)cc1C
InChIKey: DOUDCSREUZJYFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 258.32, ALogP 1.86, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O
InChIKey: CNXOYJDOJBIVDI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 286.38, ALogP 2.54, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: NQSAAPCTPUNSPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 377.43, ALogP -0.06, HBA 8, HBD 3, PSA 161.21, QED 0.66
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1ccccc1
InChIKey: UVRKUVNSKMUATC-FMIVXFBMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 298.35, ALogP -0.13, HBA 6, HBD 1, PSA 107.41, QED 0.83
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1ccco1
InChIKey: MLPLUGYJGCEXRH-JXMROGBWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 288.31, ALogP -0.54, HBA 7, HBD 1, PSA 120.55, QED 0.8
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c(C)cccc1C)C(=O)NCCC(N)=O
InChIKey: OELGUIBMBJLJPS-NXCFDTQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from mu opioid receptor
Measurement: Ki = 0.0216 nM (pChEMBL 10.670000076293945)
Descriptors: MW 594.76, ALogP 0.05, HBA 6, HBD 7, PSA 220.81, QED 0.08