lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(OCCc2c[nH]cn2)cc1
InChIKey: BWFKHVZUOOKZRC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 222.68, ALogP 2.68, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): C1=C(c2cccs2)C2CCN1CC2
InChIKey: BYOZMAAKKNZOCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
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), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
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: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 597.43, ALogP 2.78, HBA 10, HBD 2, PSA 153.05, QED 0.45
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)n4ccc5ccccc54)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: HYRSLPMNIPZXSK-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 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 545.36, ALogP 3.92, HBA 9, HBD 2, PSA 136.28, QED 0.34
Compound (SMILES): N#CC(CCCN1CCN(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: DIMUJAOXZJEAPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: 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 = 14500 nM (pChEMBL 4.840000152587891)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 519.05, ALogP 5.31, HBA 3, HBD 3, PSA 90.54, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(NCCc2c[nH]cn2)cc1
InChIKey: QBNJQLAERVRTDF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 232.24, ALogP 1.97, HBA 4, HBD 2, PSA 83.85, QED 0.61
Compound (SMILES): c1ccc2cc(OCCc3c[nH]cn3)ccc2c1
InChIKey: PGMKRSXAILDXTQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 238.29, ALogP 3.18, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CCCCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: PGEFKDAJUTWFED-WUVHBKSUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 633.79, ALogP 5.62, HBA 9, HBD 3, PSA 124.96, QED 0.15
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: PNVVVECFORQGCG-UUDCSCGESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 1162 nM (pChEMBL 5.929999828338623)
Descriptors: MW 633.79, ALogP 5.62, HBA 9, HBD 3, PSA 124.96, QED 0.18
Compound (SMILES): O=C(c1ccc(OCCc2c[nH]cn2)cc1)N1CCCCC1
InChIKey: WNLVJNBEBFWIMF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 299.37, ALogP 2.66, HBA 3, HBD 1, PSA 58.22, QED 0.92
Compound (SMILES): Fc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: IRSJHBWNQYYUHR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 220.25, ALogP 2.56, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccccc2CCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: DBMSRNNCDIZQIM-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 473.59, ALogP 6.17, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: RAJQVVGUPOWQBU-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.56, ALogP 5.33, HBA 4, HBD 3, PSA 88.39, QED 0.43
Compound (SMILES): NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: MPEGRCNLPCPVSF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 449.04, ALogP 5.35, HBA 3, HBD 2, PSA 49.49, QED 0.49
Compound (SMILES): O=C1CC2(CCc3ccccc32)C(=O)N1CC1CCN(CCc2ccccc2)CC1
InChIKey: OKBDKGHBTXQPPP-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.54, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C)Cc1ccccc1
InChIKey: OHEVUCDGRMXLOY-BXYQQNHHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 600.85, ALogP 4.19, HBA 5, HBD 4, PSA 133.47, QED 0.19
Compound (SMILES): COc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O
InChIKey: VGYIJMOFZCOKDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.31, ALogP 3.36, HBA 4, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): Cc1cn([C@H]2C[C@H](CN)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: WEMWNHDMPLAIPE-IWSPIJDZSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tuberculosis (TMPKm)
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 255.27, ALogP -1.3, HBA 6, HBD 3, PSA 110.34, QED 0.62
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)NS(C)(=O)=O)C(=O)O)c(F)c1
InChIKey: HZGMFHCOLNGAEO-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 585.61, ALogP 1.77, HBA 9, HBD 4, PSA 178.89, QED 0.24
Compound (SMILES): Fc1ccc(CCCN2CCC3C(C2)c2cccc4c2N3CC4)cc1
InChIKey: GCWSOKYFEWNCMI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.45, ALogP 3.99, HBA 2, HBD 0, PSA 6.48, QED 0.83
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: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
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): CCCc1ccc(OCCc2c[nH]cn2)cc1
InChIKey: KSAZIDHNIGOAOZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 230.31, ALogP 2.98, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): COc1cccc(NC(=O)Nc2ccccc2CCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: GZGYCEIWHWDLON-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.58, ALogP 5.98, HBA 3, HBD 2, PSA 53.6, QED 0.43
Compound (SMILES): N#CN/C(=N\c1ccc2ccccc2c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: ZMALNKNZJJJCCV-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 450.55, ALogP 4.27, HBA 5, HBD 4, PSA 105.36, QED 0.11
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccccc1CCN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: RPTYSBINMOMNIZ-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.55, ALogP 6.11, HBA 2, HBD 2, PSA 44.37, QED 0.46
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccccc1CCN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: SQRHRTSZOOXWRY-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 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 448.56, ALogP 5.64, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): Cc1cn([C@H]2C[C@H](CO)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QWMUYDQSNZFVTG-IWSPIJDZSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tuberculosis (TMPKm)
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 256.26, ALogP -1.27, HBA 6, HBD 3, PSA 104.55, QED 0.63
Compound (SMILES): Cc1cn([C@H]2C[C@H](CN=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: SZDHPCIIVLDJJD-IWSPIJDZSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tuberculosis (TMPKm)
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.27, ALogP 0.05, HBA 6, HBD 2, PSA 133.08, QED 0.46
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3ccc1c1[nH]c3ccccc3c21
InChIKey: HVVKFYHINSILFO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 52750 nM (pChEMBL 4.28000020980835)
Descriptors: MW 336.35, ALogP 4.51, HBA 2, HBD 2, PSA 61.96, QED 0.32
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)c1
InChIKey: AZDWHTAGSYJJPS-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 424.55, ALogP 5.66, HBA 3, HBD 2, PSA 68.16, QED 0.54
Compound (SMILES): COC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)c(NC(=O)Nc2cccc(OC)c2)c1
InChIKey: MICNQVZTKFBIMO-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 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 487.6, ALogP 5.58, HBA 5, HBD 2, PSA 79.9, QED 0.41
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2c(CN3CCC(Cc4ccc(F)cc4)CC3)ccc3ccccc23)c1
InChIKey: GWUBGAVGGMEVNX-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 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 492.6, ALogP 6.95, HBA 3, HBD 2, PSA 68.16, QED 0.31
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-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 = 620 nM (pChEMBL 6.210000038146973)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 488.58, ALogP 5.74, HBA 6, HBD 1, PSA 81.01, QED 0.21
Compound (SMILES): Cc1cn([C@H]2C[C@H](CF)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HCMQGCRWHVEZEP-IWSPIJDZSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tuberculosis (TMPKm)
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 258.25, ALogP -0.29, HBA 5, HBD 2, PSA 84.32, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3n2)CC1
InChIKey: CDDVHWKFFCJTOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 66.8 nM (pChEMBL 7.170000076293945)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 10.1 nM (pChEMBL 8)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Tested in vitro for the inhibition against neutral endopeptidase (NEP) from rat kidney
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 97600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 182.18, ALogP 1.69, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CCCCCC[C@H]([C@H](C)O)[N+]1([O-])C(=O)Nc2c(N)ncnc21
InChIKey: KQLKDNMOHIBDED-LIHPQCKMSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Tested for binding affinity against calf intestinal Adenosine Deaminase (ADA)
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 309.37, ALogP 2.13, HBA 6, HBD 3, PSA 124.19, QED 0.4
Compound (SMILES): CCCCCC[C@H]([C@H](C)O)n1c(O)nc2c(N)ncnc21
InChIKey: OINJOHSRTPCNFQ-VHSXEESVSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Tested for binding affinity against calf intestinal Adenosine Deaminase (ADA)
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 293.37, ALogP 2.01, HBA 7, HBD 3, PSA 110.08, QED 0.67
Compound (SMILES): Cc1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: ZGHAOPFGBZKCBZ-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.15, ALogP 0.54, HBA 3, HBD 5, PSA 135.29, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: LEOJDEIONFJDDO-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 327.12, ALogP 0.14, HBA 5, HBD 5, PSA 178.43, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1
InChIKey: OJXOXNIZNJIMLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 283.33, ALogP 1.33, HBA 5, HBD 2, PSA 97.46, QED 0.83
Compound (SMILES): Cc1cc(O)c2c(c1)Cc1cc(O)cc(O)c1C2=O
InChIKey: LAJSXCAVRQXZIO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.26, ALogP 2.25, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: WCRWQPZNNMWWDZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.28, ALogP 5.05, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): C[C@H]1CN=C2N(CCCC3CCCCC3)[C@@H](C3CCCCC3)CN21
InChIKey: YZZYEJCCPKEQMT-FXAWDEMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 2479 nM (pChEMBL 5.610000133514404)
Descriptors: MW 331.55, ALogP 4.67, HBA 3, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): CNC(=O)Nc1ccc2[nH]c(C(=O)N3CCC(N(C)c4ncccc4NC(C)C)CC3)cc2c1
InChIKey: DZDZUVKYVPSQCK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.59, ALogP 3.88, HBA 5, HBD 4, PSA 105.39, QED 0.44
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(C(F)(F)F)cc3)nn12
InChIKey: LMLTXGAUQANHND-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 370.38, ALogP 5.31, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OCc3ccccc3)cc1-2
InChIKey: KUQRKDBYIGIDFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.68, ALogP 8.59, HBA 4, HBD 0, PSA 44.76, QED 0.21
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OC(C)C)cc1-2
InChIKey: AQINYBONKVJPOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 7.8, HBA 4, HBD 0, PSA 44.76, QED 0.29
Compound (SMILES): CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: WIRGEKDFDJEPRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.46, ALogP 6.07, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN
InChIKey: UZBPWWSSGCWVFM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 494.6, ALogP 3.51, HBA 8, HBD 2, PSA 115.07, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3snnc3C)CC2C(=O)NO)cc1
InChIKey: JZJWCJQEWXNHBE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 441.49, ALogP -0.12, HBA 9, HBD 2, PSA 142.03, QED 0.48
Compound (SMILES): CC1CCC(CN2C3=NC[C@@H](C4CCCCC4)N3C[C@@H]2C2CCCCC2)CC1
InChIKey: LQWPVDAXOTWZNJ-YVJUOPSFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 385.64, ALogP 5.7, HBA 3, HBD 0, PSA 18.84, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C2CCCCC2)N1CC1CCC(C)CC1
InChIKey: YUFCTXRFOLKQOF-SLMMIHQXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of Opioid receptor kappa 1 binding
Measurement: IC50 = 3677 nM (pChEMBL 5.429999828338623)
Descriptors: MW 359.6, ALogP 5.16, HBA 3, HBD 0, PSA 18.84, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C2CCCCC2)N1CCC1CC2CCC1C2
InChIKey: SGIBUXSDRUUCRC-HJJNAQBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 371.61, ALogP 5.16, HBA 3, HBD 0, PSA 18.84, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@H]2C2CCCCC2)N1CC1CCC(C)CC1
InChIKey: YUFCTXRFOLKQOF-FGGKUVOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 359.6, ALogP 5.16, HBA 3, HBD 0, PSA 18.84, QED 0.67
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: KJIQSUJEJLAYFO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 320.37, ALogP 4.43, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: RRVQUSBAKWVBSF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.83, ALogP 4.94, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CCCCc1nc2cc(C)ccc2c2nc(-c3ccccc3)nn12
InChIKey: FUILGHGNKWLVDT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.41, ALogP 4.6, HBA 4, HBD 0, PSA 43.08, QED 0.55
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCCC2CCCCC2)cc1
InChIKey: JWOBTRFVBVCZKU-RXVVDRJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at mu opioid receptor
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 369.55, ALogP 4.34, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): CCCCCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1
InChIKey: UNXRVLJLRHMNLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 382.53, ALogP 6.11, HBA 4, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CCC2CC3CCC2C3)cc1
InChIKey: UAHVQADOWQFABV-ARFSXWLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.66, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.58
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: SBOUSZPEVGCOIR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 415.72, ALogP 5.7, HBA 4, HBD 0, PSA 43.08, QED 0.43
Compound (SMILES): CCCCCCOC(=O)c1ccc2c(c1)-c1c(OC)cc(C(C)(C)CCCCCC)cc1OC2(C)C
InChIKey: LUKURKKDJASILX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.72, ALogP 8.97, HBA 4, HBD 0, PSA 44.76, QED 0.21
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)CC3)c2cc1OCCOC
InChIKey: QYQSABYRKQKCSG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 629.76, ALogP 6.12, HBA 9, HBD 1, PSA 107.51, QED 0.19
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OCCOC
InChIKey: UDXGWXKIXRVGSP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 573.65, ALogP 4.83, HBA 9, HBD 1, PSA 107.51, QED 0.24
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6c5CCN6)cc4)CC3)c2cc1OCCOC
InChIKey: JEHGWHWSGLKJKF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 614.7, ALogP 4.79, HBA 10, HBD 2, PSA 119.54, QED 0.22
Compound (SMILES): c1ccc(-c2nc(SCCCCCn3cccn3)[nH]c2-c2ccccc2)cc1
InChIKey: CMAZWLURLJPZQB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from cholesterol fed rabbit liver
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 388.54, ALogP 5.9, HBA 4, HBD 1, PSA 46.5, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: CZJDJQPIKKCDGV-BPXGVECKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.64, ALogP 3.56, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AGDKSTMQYUMWBX-LJADHVKFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]propionyl-CCK-8 binding to Cholecystokinin type B receptor in bovine striatum
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 939.04, ALogP 0.24, HBA 11, HBD 11, PSA 345.38, QED 0.04
Compound (SMILES): CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3ccc(CO)cc3[nH]2)CC1
InChIKey: OUNRDFKCBXJLCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 421.55, ALogP 3.62, HBA 5, HBD 3, PSA 84.49, QED 0.57
Compound (SMILES): CC(C)Nc1cccnc1N(C1CC1)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: FYFDKVGQAJSRPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 417.56, ALogP 4.66, HBA 4, HBD 2, PSA 64.26, QED 0.61
Compound (SMILES): Nc1nc(O)c2[nH]cc(C(CCO)c3cccc(Cl)c3)c2n1
InChIKey: ZKNDJBRLXZZYRL-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.76, ALogP 2.41, HBA 5, HBD 4, PSA 108.05, QED 0.59
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCC2CC3CCC2C3)cc1
InChIKey: VQKLFYFQQYOFJU-WJGSZSDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 367.54, ALogP 3.81, HBA 4, HBD 0, PSA 28.07, QED 0.77
Compound (SMILES): CN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: BIMYIIMAPXZIQL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 516.64, ALogP 4.02, HBA 6, HBD 3, PSA 110.43, QED 0.43
Compound (SMILES): CCCCc1nc2cccc(Cl)c2c2nc(-c3ccccc3)nn12
InChIKey: CRTBOMPXAAGDCM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.83, ALogP 4.94, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: BMPWLQYHGXNWJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.27, ALogP 5.59, HBA 4, HBD 0, PSA 43.08, QED 0.47
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CCCC2CCCCC2)cc1
InChIKey: UMIJHKIIVRNJCH-XNMGPUDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 5026 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.67, ALogP 5.9, HBA 4, HBD 0, PSA 28.07, QED 0.51
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CCCC2CCCCC2)cc1
InChIKey: UMIJHKIIVRNJCH-AHKZPQOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 3872 nM (pChEMBL 5.409999847412109)
Descriptors: MW 437.67, ALogP 5.9, HBA 4, HBD 0, PSA 28.07, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CCC2CC3CCC2C3)cc1
InChIKey: UAHVQADOWQFABV-WQYPWUGDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of Opioid receptor kappa 1 binding
Measurement: IC50 = 3023 nM (pChEMBL 5.519999980926514)
Descriptors: MW 435.66, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2C(=O)NO)cc1
InChIKey: BSHJFYSJFLAHQN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.51, ALogP 0.98, HBA 6, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): COCCN(CCOC)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)C(C(=O)NO)C1
InChIKey: FKPCCEUCLYUJQA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 523.41, ALogP 0.34, HBA 7, HBD 2, PSA 128.72, QED 0.35
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(OC)cc3)nn12
InChIKey: GWGQYZRMKQHEFF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 322.37, ALogP 3.02, HBA 6, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): Nc1nc(O)c2[nH]cc(C(CCO)C3CCCCC3)c2n1
InChIKey: IDVGTQJRQPROHN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mus musculus
UniProt: P23492
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4 determined by measuring 3H release from [3H]-inosine
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 290.37, ALogP 2.29, HBA 5, HBD 4, PSA 108.05, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(S(=O)(=O)O)cc2)NC(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JQCIQABIVWYISE-LQWITFIISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]propionyl-CCK-8 binding to Cholecystokinin type B receptor in bovine striatum
Measurement: IC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 987.08, ALogP 1.98, HBA 11, HBD 11, PSA 345.38, QED 0.04
Compound (SMILES): CCCCc1nc2cc(Cl)ccc2c2nc(-c3ccccc3)nn12
InChIKey: ZVVHMFIRNDDYIF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.83, ALogP 4.94, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CC2CCC(C)CC2)cc1
InChIKey: FFYFZLDCFYQWQC-RZMNMVRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.53, ALogP 3.81, HBA 4, HBD 0, PSA 28.07, QED 0.8
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LSRPJNTWHNCYBF-APQBDJRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 407.6, ALogP 4.59, HBA 4, HBD 0, PSA 28.07, QED 0.71
Compound (SMILES): CCN(c1nc(Cl)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: MIBYYPZYCJTOEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 547.13, ALogP 4.93, HBA 6, HBD 3, PSA 110.43, QED 0.36
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2c2nc(-c3ccc(OC)cc3)nn12
InChIKey: RJBNBAZSSSSPMS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.85, ALogP 4.95, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CZTBHIMDQIEDMY-SOKJOBOLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of Opioid receptor kappa 1 binding
Measurement: IC50 = 1162 nM (pChEMBL 5.929999828338623)
Descriptors: MW 475.72, ALogP 6.15, HBA 4, HBD 0, PSA 28.07, QED 0.49
Compound (SMILES): CCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: CJVSAUCGCNOXQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 596.8, ALogP 3.81, HBA 7, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): CCCC(C)(C)c1ccc(-c2cc(C)ccc2C(C)C)c(O)c1
InChIKey: DZTLWQKJNBRKAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 310.48, ALogP 6.57, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)ccc2C(C)C)c(O)c1
InChIKey: YQFRRDSIYIWKEE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.56, ALogP 7.74, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: CZJDJQPIKKCDGV-HFLBTKGNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.64, ALogP 3.56, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2c2nc(-c3ccccc3)nn12
InChIKey: PEZCSWMLDAUORD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.83, ALogP 4.94, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CCCCc1nc2cc(Cl)ccc2c2nc(-c3ccc(OC)cc3)nn12
InChIKey: AFOAUYNWESKTRA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 366.85, ALogP 4.95, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): Nc1cccc(CC[C@](N)(C(=O)O)C2C[C@@H]2C(=O)O)c1
InChIKey: KPPSLUOLIRJBMU-PFSRQVJMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.31, ALogP 0.7, HBA 4, HBD 4, PSA 126.64, QED 0.57
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC1c3ccccc3-c3ccccc31)N2C
InChIKey: JMAILUWJFFEWNB-XWTATZQWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 363.46, ALogP 3.8, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LSRPJNTWHNCYBF-NGQJCHFRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of Opioid receptor kappa 1 binding
Measurement: IC50 = 3746 nM (pChEMBL 5.429999828338623)
Descriptors: MW 407.6, ALogP 4.59, HBA 4, HBD 0, PSA 28.07, QED 0.71
Compound (SMILES): Nc1nc(O)c2[nH]cc(C(CC(=O)O)C3CCCCC3)c2n1
InChIKey: DMTWDBYDDANRES-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.35, ALogP 2.38, HBA 5, HBD 4, PSA 125.12, QED 0.69
Compound (SMILES): C1CCC([C@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CCC2CC3CCC2C3)CC1
InChIKey: XVHHJJWYEWXZAL-FFVWEAKWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.65, ALogP 5.7, HBA 3, HBD 0, PSA 18.84, QED 0.59