lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WRSJONWBAYSODC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 385.55, ALogP 6.09, HBA 2, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): CN1C(=O)C(NC(=O)NC2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: WFURVQBXLSCGBR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.49, ALogP 3.46, HBA 3, HBD 2, PSA 73.8, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1
InChIKey: RFUWBCJNXALDEH-COPCDDAFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 438.57, ALogP 2.62, HBA 4, HBD 4, PSA 113.32, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1
InChIKey: IYVMXEVATLANJM-QMMLZNLJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 424.55, ALogP 2.23, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): CN1C(=O)C(NC(N)=O)N=C(c2ccccc2)c2ccccc21
InChIKey: KXDJJMGAPCTCPV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 308.34, ALogP 1.49, HBA 3, HBD 2, PSA 87.79, QED 0.88
Compound (SMILES): C=CCOc1ccccc1Cc1cnc(N)nc1N
InChIKey: WRMNVOHUDFCXBA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Dihydrofolate reductase from Lactobacillus casei
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 256.31, ALogP 1.8, HBA 5, HBD 2, PSA 87.05, QED 0.8
Compound (SMILES): CCOc1ccccc1Cc1cnc(N)nc1N
InChIKey: HXHYGBILPKEANE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Dihydrofolate reductase from Lactobacillus casei
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.3, ALogP 1.63, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): COc1ccc(F)c(CC/N=C(\S)Nc2ccc(Cl)cn2)c1C#N
InChIKey: DPORODINTNAGAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.83, ALogP 3.69, HBA 4, HBD 2, PSA 70.3, QED 0.48
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
InChIKey: WUIQAMHNESRRCX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.5, ALogP 4.44, HBA 5, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CCOc1ccc(Cl)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1F
InChIKey: DRSFMMJLALGGQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.75, ALogP 4.98, HBA 3, HBD 2, PSA 46.51, QED 0.38
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCc2cccc3ccccc23)cc(C(=O)O)c1
InChIKey: CORWQTZBWVHZCQ-PLKKMKAISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 743.82, ALogP 6.74, HBA 5, HBD 5, PSA 161.9, QED 0.1
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
InChIKey: PPTCTUGJBXRBCN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 414.96, ALogP 4.96, HBA 5, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): COc1ccc(C(=O)CCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: SPGOMUBILYCQFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.45, ALogP 3.1, HBA 5, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2cccnc2)n2ccnc2)cc1
InChIKey: UFVDWGWXQCGMKB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.28, ALogP 5.43, HBA 3, HBD 0, PSA 30.71, QED 0.47
Compound (SMILES): COc1cc2c(cc1Cl)CCN(CCCCN(C)C)CC2c1ccccc1
InChIKey: WOPDWQCRTGCGSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatal membranes, using [3H]sulpiride as radioligand.
Measurement: Ki = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 386.97, ALogP 4.68, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): CN1C(=O)C(NC(=O)NC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: APZXXGGVYQTMLV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 364.45, ALogP 2.92, HBA 3, HBD 2, PSA 73.8, QED 0.86
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(CC(=O)O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: NURGVFFFAXQWAP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 442.48, ALogP 3.28, HBA 4, HBD 3, PSA 111.1, QED 0.56
Compound (SMILES): C[C@@]12CCc3c(sc4cc(O)ccc34)[C@@H]1CC[C@H]2O
InChIKey: BFURSXBSEDPUOS-JGGQBBKZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 274.38, ALogP 3.8, HBA 3, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: OVTIIUFRQNZQPR-RRXGRGEISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 767.88, ALogP 6.31, HBA 6, HBD 6, PSA 182.13, QED 0.1
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIKey: AVKLNDGGPQGOGK-JTOZRDNLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 781.91, ALogP 6.61, HBA 6, HBD 5, PSA 171.13, QED 0.11
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cn[nH]c1
InChIKey: MIRUIVSVSJTQDQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 29.99 nM (pChEMBL 7.519999980926514)
Descriptors: MW 319.19, ALogP 4, HBA 2, HBD 2, PSA 48.91, QED 0.77
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: NVIJFOMRABGFQA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptors expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 479.54, ALogP 5.11, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: YPPFHWFXNYPRSR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 414.47, ALogP 3.66, HBA 4, HBD 2, PSA 83.03, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)CN(CCCCN(C)C)CC2
InChIKey: GYOHDBSQAACLOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatal membranes, using [3H]sulpiride as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.04, HBA 4, HBD 0, PSA 24.94, QED 0.64
Compound (SMILES): CN(C)CCCCN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1
InChIKey: AEFMBWDXTMRYHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatal membranes, using [3H]sulpiride as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.39, ALogP 4.49, HBA 3, HBD 1, PSA 26.71, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCOC(=O)CCC(=O)O)C2=O)c1
InChIKey: ILXSUGQVCXNIOG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 528.57, ALogP 3.73, HBA 6, HBD 3, PSA 137.4, QED 0.36
Compound (SMILES): Cc1cc(C)cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: IPXXCHBHENUGEM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 412.49, ALogP 4.27, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): C[C@]12CCc3c(sc4cc(O)ccc34)[C@@H]1CC[C@H]2O
InChIKey: BFURSXBSEDPUOS-BJJXKVORSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 274.38, ALogP 3.8, HBA 3, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(CCC(O)c3ccccc3)CC2)cc1
InChIKey: DCVWTZSLJPJYFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.41, ALogP 2.84, HBA 5, HBD 1, PSA 69.85, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIKey: KYRUTHCQKFYOBC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 414.47, ALogP 3.66, HBA 4, HBD 2, PSA 83.03, QED 0.68
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccccc2[N+](=O)[O-])N=C(c2ccccc2)c2ccccc21
InChIKey: OMMUFFDOCUDYMZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.44, ALogP 3.56, HBA 5, HBD 2, PSA 116.94, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PXLNNXUUFHRPRE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptors expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 479.5, ALogP 3.99, HBA 9, HBD 1, PSA 112.37, QED 0.35
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: UNLVZLHANKRKSG-QFBILLFUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 449.53, ALogP 2.91, HBA 4, HBD 3, PSA 108.13, QED 0.36
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)COc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GOYAQHRLQPUEKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptors expressed in HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 445.48, ALogP 3.8, HBA 9, HBD 1, PSA 112.37, QED 0.39
Compound (SMILES): CN(C)CCCCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: KEVIJPFNAZWWIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatal membranes, using [3H]sulpiride as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 3.43, HBA 4, HBD 2, PSA 46.94, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccncc2)(c2ccc(Cl)cc2)n2ccnc2)cc1
InChIKey: FMSLCMMRZSDJBX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.28, ALogP 5.43, HBA 3, HBD 0, PSA 30.71, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(CCC(Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1
InChIKey: WIAJLSSJTOJBIE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 485.51, ALogP 5.95, HBA 5, HBD 0, PSA 58.85, QED 0.29
Compound (SMILES): O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIKey: QYBJCLDZOWCVDX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.4, ALogP 2.99, HBA 5, HBD 0, PSA 66.69, QED 0.46
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GLXOCJNYTLJXSA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.44, ALogP 3.56, HBA 5, HBD 2, PSA 116.94, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccc3ccccc3c2)CC1
InChIKey: XDJFULURKYWPBY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.5, ALogP 4.09, HBA 4, HBD 1, PSA 35.94, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: BXLSCEOVEPCFSC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.53, ALogP 4.16, HBA 5, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: XKFUMWBMSCFOSW-ZEQRLZLVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 476.58, ALogP 3.91, HBA 6, HBD 3, PSA 103.79, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(OCCCCC(C)(C)C(=O)O)nc3ccccc23)cc1
InChIKey: PXNIKYNWMFJIBY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.48, ALogP 5.87, HBA 3, HBD 1, PSA 59.42, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(OCCCCC(C)C(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: ISBLSCGDCSQHLM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.5, ALogP 5.99, HBA 3, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NMMBVQWYWVQIEA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 384.44, ALogP 3.65, HBA 3, HBD 2, PSA 73.8, QED 0.72
Compound (SMILES): N=C(N)Nc1ccc(C2CC(=O)O/C(=C\I)C2)cc1
InChIKey: COQHRXZDELUWKF-XFFZJAGNSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Compound was tested for its binding affinity against the enzyme Urokinase-type plasminogen activator
Measurement: Ki = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 371.18, ALogP 2.69, HBA 3, HBD 3, PSA 88.2, QED 0.32
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccc(N)cc2)c2ccccc2n1)C(=O)O
InChIKey: CCAHDZNXPZTVOL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.47, ALogP 5.14, HBA 4, HBD 2, PSA 85.44, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(OCCCCC(C)(C)C(=O)O)nc3ccccc23)cc1
InChIKey: XKGWKDJMXSSHLI-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.48, ALogP 5.57, HBA 4, HBD 1, PSA 68.65, QED 0.48
Compound (SMILES): CC(C)Oc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: LPICDXCDOPBKBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CC(CCCCOc1cc(-c2ccc(Cl)cc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: LLXWFRMECZGHPV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.91, ALogP 6.34, HBA 3, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): CCCN(c1ccccn1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: GRIXLMZYDOACAH-GKFGNYHGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.75, ALogP 5.51, HBA 5, HBD 1, PSA 59.91, QED 0.45
Compound (SMILES): C=CCN(c1ncccn1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: PDHAEKCRTLZPTQ-XTEPFMGCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.69, ALogP 4.76, HBA 5, HBD 0, PSA 52.57, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1C
InChIKey: GTEAALAUDHLJLZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 412.49, ALogP 4.27, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2cn[nH]c2)n2ccnc2)cc1
InChIKey: FKCARZHIWKBDJK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.25, ALogP 4.75, HBA 3, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): CCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: BEACRNXDXGMHKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 244.3, ALogP 1.63, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): Nc1ncc(Cc2cccc(OC3CCCCO3)c2)c(N)n1
InChIKey: CRNNZXXXIAOSKP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 300.36, ALogP 2.14, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): C=CCN(c1ccc(C(F)(F)F)cn1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: VMXYUCYCVWLMDE-LITSAYRRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 554.7, ALogP 6.38, HBA 4, HBD 0, PSA 39.68, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: LCXMDFBFVZFXEB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 414.47, ALogP 3.66, HBA 4, HBD 2, PSA 83.03, QED 0.68
Compound (SMILES): O=C(COc1ccccc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: DSJNSMNLGNQEBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptors expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 493.53, ALogP 4.38, HBA 9, HBD 1, PSA 112.37, QED 0.32
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2ncc[nH]2)n2ccnc2)cc1
InChIKey: XLUUKUXFWBTTMH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 369.25, ALogP 4.75, HBA 3, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)n1
InChIKey: XTXDJNFPMDIHOD-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.44, ALogP 6.46, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](CC2CCCCC2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: MKFFMCQAFDKOJG-ZLITXJFMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 757.93, ALogP 7.33, HBA 5, HBD 5, PSA 161.9, QED 0.14
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](Cc2ccsc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: RTLHXUFQPJOHPA-SICPTMOISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 757.91, ALogP 6.67, HBA 6, HBD 5, PSA 161.9, QED 0.11
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: YONVEDXWZPYSCH-OQZCAXPZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 765.91, ALogP 7, HBA 5, HBD 5, PSA 161.9, QED 0.1
Compound (SMILES): CCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: PBQIQXDKWBWMSH-WIIGKZCBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 519.73, ALogP 4.91, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1
InChIKey: WXBITLRZKLGBHW-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 423.3, ALogP 4.43, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: IKJVWZDFWJUWCD-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 405.45, ALogP 3.67, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): c1ccc(C(OCCC2CCN(Cc3cccnc3)CC2)c2cccs2)cc1
InChIKey: XVRYEBUIBPTROQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat striatal membranes.
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 392.57, ALogP 5.55, HBA 4, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2cc[nH]n2)n2ccnc2)cc1
InChIKey: RDGFVGYRNVCDKK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 369.25, ALogP 4.75, HBA 3, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2c[nH]cn2)n2ccnc2)cc1
InChIKey: VNZOJVOEPFPLRY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.25, ALogP 4.75, HBA 3, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): O=C(CSc1nc2ccccc2s1)c1sc2sc3ccccc3[n+]2c1O
InChIKey: INBZJBYYDIOHLH-UHFFFAOYSA-O
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.57, ALogP 4.99, HBA 7, HBD 1, PSA 54.29, QED 0.26
Compound (SMILES): CC(CCCCOc1cc(-c2ccc(N)cc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: YPQOOYZVTZBYNN-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.48, ALogP 5.27, HBA 4, HBD 2, PSA 85.44, QED 0.38
Compound (SMILES): Nc1ccc(-c2cc(OCCCCCC(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: WZWXQYMNPGQPHX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 376.46, ALogP 5.02, HBA 4, HBD 2, PSA 85.44, QED 0.4
Compound (SMILES): CCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: FEKRAPQYYVJDCN-RFYMFKDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 537.72, ALogP 5.05, HBA 6, HBD 1, PSA 72.8, QED 0.45
Compound (SMILES): CCCN(c1cccnc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: CJOPYFQSLHCHSZ-LXLYTFERSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 518.75, ALogP 5.51, HBA 5, HBD 1, PSA 59.91, QED 0.45
Compound (SMILES): CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: UIANHUVQDDTIHO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 513.6, ALogP 3.9, HBA 5, HBD 2, PSA 103.34, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: PYZZBYJLLRVFDM-OALUTQOASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 368.43, ALogP 3.52, HBA 4, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: VLXGWLLECQNRLI-IRXDYDNUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 339.4, ALogP 2.53, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): CC(C)(CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: LLOIWCULINVBNX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.52, ALogP 6.47, HBA 3, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): c1ccc(CN2CCC(CCOC(c3ccccc3)c3cccs3)CC2)cc1
InChIKey: PFQCSXWLNVKIAS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat striatal membranes.
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 391.58, ALogP 6.16, HBA 3, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): COc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc(OC)c1
InChIKey: XBKMGYLXZQJCAF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 444.49, ALogP 3.67, HBA 5, HBD 2, PSA 92.26, QED 0.63
Compound (SMILES): COc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: FUXRBRXTWPQSKS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat striatal membranes.
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 415.58, ALogP 6.1, HBA 3, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): Clc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIKey: XFJVVTCIRLBYRY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat striatal membranes.
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 454.44, ALogP 7.4, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccc(N)cc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: XGOACMYASLFVJL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 404.51, ALogP 5.66, HBA 4, HBD 2, PSA 85.44, QED 0.36
Compound (SMILES): CCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: ATYIPORMNOLRNY-HNPKZYAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.7, ALogP 4.66, HBA 6, HBD 1, PSA 72.8, QED 0.46
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC2CCCCC2)cc(C(=O)O)c1
InChIKey: URHMUXWEQPHCTI-IOZXTOPCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 699.8, ALogP 5.97, HBA 5, HBD 5, PSA 161.9, QED 0.13
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: XXYKPFAJBJFQQP-VXKWHMMOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 448.52, ALogP 3.13, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: QEBHWAQMBBGXPY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.02, ALogP 4.54, HBA 4, HBD 2, PSA 94.11, QED 0.48
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1
InChIKey: WCOUEWUMTULIBL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.45, ALogP 5.17, HBA 5, HBD 1, PSA 77.88, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(OCCCCC(C)C(=O)O)nc(-c3ccccc3)c2)c1
InChIKey: CLCYPUVDBPCOQP-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.49, ALogP 5.69, HBA 4, HBD 1, PSA 68.65, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)O)C2=O)c1
InChIKey: WMUAZVBWFKBBJD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 442.48, ALogP 3.41, HBA 4, HBD 3, PSA 111.1, QED 0.56
Compound (SMILES): CCCCCCCCCc1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1
InChIKey: ATSLCAISNROVSQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 367.47, ALogP 3.67, HBA 5, HBD 1, PSA 99.6, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)N3CC[N+](C)(C)CC3)C2=O)c1.[I-]
InChIKey: YVJJONKXKUYZME-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 539.66, ALogP 3.25, HBA 4, HBD 2, PSA 94.11, QED 0.49
Compound (SMILES): CCOC(=O)CCN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: WUFKOEJNDDCQJA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 500.56, ALogP 3.98, HBA 6, HBD 2, PSA 109.33, QED 0.45
Compound (SMILES): O=CNCCCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: KTVVZLGUFWSVBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatal membranes, using [3H]sulpiride as radioligand.
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 400.95, ALogP 4.34, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): NCCCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: AXHDPJPTYSIEGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatal membranes, using [3H]sulpiride as radioligand.
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.94, ALogP 4.55, HBA 3, HBD 2, PSA 49.49, QED 0.7
Compound (SMILES): CCN(c1ncccn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: LUPZAUDHSLGRIO-HUROMRQRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.67, ALogP 4.27, HBA 6, HBD 1, PSA 72.8, QED 0.51
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCc2ccc3ccccc3c2)cc(C(=O)O)c1
InChIKey: FEWIIHAXTSMYHS-PLKKMKAISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 743.82, ALogP 6.74, HBA 5, HBD 5, PSA 161.9, QED 0.1
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCCc2c[nH]c3ccccc23)cc(C(=O)O)c1
InChIKey: RBJBIXWGJSLCGA-QMDUHEQWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 746.82, ALogP 6.11, HBA 5, HBD 6, PSA 177.69, QED 0.09
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC2CCCCCC2)cc(C(=O)O)c1
InChIKey: QEMXANBBCKMRJT-ZIVREWAQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 713.83, ALogP 6.36, HBA 5, HBD 5, PSA 161.9, QED 0.11
Compound (SMILES): CCCN(c1nccc(C(F)(F)F)n1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: DGKVXHKWDZKIDE-HUROMRQRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 591.69, ALogP 5.67, HBA 6, HBD 1, PSA 72.8, QED 0.34
Compound (SMILES): CCCCCCCOc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: FJKZMKNTZNZIGI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory activity against Acyl-coenzyme A:cholesterol acyltransferase in macrophages
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 346.47, ALogP 6.16, HBA 3, HBD 0, PSA 35.01, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: UOARATSGTNKNBO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 511.58, ALogP 3.65, HBA 5, HBD 2, PSA 103.34, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: FGMZHMTZHZNKCA-ZEQRLZLVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 528.57, ALogP 3.94, HBA 7, HBD 3, PSA 134, QED 0.24
Compound (SMILES): COc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C)N)c1
InChIKey: ITAGUEQBTLVHLX-LEOXJPRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.6, ALogP 2.63, HBA 5, HBD 4, PSA 122.55, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N
InChIKey: OARVSZIEJWIMBW-COPCDDAFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 2.63, HBA 5, HBD 4, PSA 122.55, QED 0.38
Compound (SMILES): C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)NC(CCCCCCCCCN)C(=O)Nc1ccccc1
InChIKey: SQLYTESBAWLCTR-IDERCBEYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 523.72, ALogP 3.65, HBA 5, HBD 5, PSA 139.34, QED 0.19
Compound (SMILES): CCOC(=O)CCN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: RPKQBKQWBFVFJM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 504.97, ALogP 4.63, HBA 5, HBD 2, PSA 100.1, QED 0.46
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)C4CC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: TZGDIJWAFCVLEH-ZEQRLZLVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 502.57, ALogP 3.44, HBA 6, HBD 3, PSA 120.86, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OC4CC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: DQLBBYKDXWLUIC-ZEQRLZLVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 518.57, ALogP 3.8, HBA 7, HBD 3, PSA 130.09, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)ON3CCC[C@@H]3C(=O)O)C2=O)c1
InChIKey: TWLNMNALSFJXJW-DXDQHDRFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 555.59, ALogP 3.33, HBA 7, HBD 3, PSA 140.64, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIKey: HWTHDEITPOXGRT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc3ncccc3c2)N=C(c2ccccc2)c2ccccc21
InChIKey: HTXFPYKAMXDISC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.49, ALogP 4.2, HBA 4, HBD 2, PSA 86.69, QED 0.51
Compound (SMILES): CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: FYVXPNOIPIRXEH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.02, ALogP 4.54, HBA 4, HBD 2, PSA 94.11, QED 0.48
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: BQXGDXMVEHGGNW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.45, ALogP 3.35, HBA 4, HBD 3, PSA 111.1, QED 0.59