lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N(C)c1c(Cl)cc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: AYAKZDWRFVQFCP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 491.6, ALogP 5.93, HBA 4, HBD 0, PSA 46.84, QED 0.45
Compound (SMILES): COc1cccc(C(=O)NCCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: MTOSSZWXFIRIMJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 411.55, ALogP 3.43, HBA 5, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: MPUAIZDJLBYYSS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 397.52, ALogP 3.04, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCNCCCCCCCN
InChIKey: JVABRSKYONHNRR-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)Cc1ccccc1
InChIKey: ZDPOQSOUIYBQJQ-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.67, ALogP 3.06, HBA 5, HBD 5, PSA 116.48, QED 0.21
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: OYPIEVKYTCFQOU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 515.52, ALogP 3.92, HBA 6, HBD 3, PSA 133.1, QED 0.36
Compound (SMILES): Cc1cccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)c1
InChIKey: JOGOTUBKFULAEK-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay
Measurement: Kd = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.5, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(-c4ccccc4)cc3)nc3ccccc3c1=O)CC2
InChIKey: ZZCIOKLFQNGQEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 517.63, ALogP 5.81, HBA 6, HBD 0, PSA 56.59, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccccc3O)nc3ccccc3c1=O)CC2
InChIKey: CYFCACNBMGVQDN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by an accumulation assay in COR.L23/R cells
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 457.53, ALogP 3.84, HBA 7, HBD 1, PSA 76.82, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3cc(N)ccc3c1=O)CC2
InChIKey: ANYCZRNPIKYUJE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 499.62, ALogP 3.79, HBA 8, HBD 1, PSA 85.85, QED 0.39
Compound (SMILES): CCC1CCCCN1C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: BLTGLSZGVUVZAS-STBIYBPSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 477.99, ALogP 5.3, HBA 4, HBD 2, PSA 82, QED 0.37
Compound (SMILES): COc1cc(NC(=O)Cc2cccc(C(F)(F)F)c2)ccc1/C=N/NC(=O)c1ccc(O)c(C#N)c1
InChIKey: JPCQGICVJNWEJT-AMVVHIIESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.45, ALogP 4.24, HBA 6, HBD 3, PSA 123.81, QED 0.33
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1/C=N/NC(=O)c1ccc(O)c(C#N)c1
InChIKey: JDWHJNQGGZXHOV-MZJWZYIUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 462.89, ALogP 3.87, HBA 6, HBD 3, PSA 123.81, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccc(OC(F)(F)F)cc2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: QYYIKSJXCGARKE-XAZZYMPDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 514.89, ALogP 6.44, HBA 5, HBD 2, PSA 80.15, QED 0.22
Compound (SMILES): COC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: RWZMXIUZWZUZKA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.15, ALogP 5.49, HBA 5, HBD 0, PSA 56.07, QED 0.5
Compound (SMILES): CC1(C)CC=C(c2ccc(O)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: AEEKZFJCGVJYIA-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay
Measurement: Kd = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 394.47, ALogP 5.6, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): CC1(C)CC=C(c2cccc(O)c2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: GRBBADRHKWHVML-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay
Measurement: Kd = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 394.47, ALogP 5.6, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): N#Cc1cc(C(=O)N/N=C/c2ccc(OCC(=O)N3CC=C(c4ccc(Br)cc4)CC3)c3ccccc23)ccc1O
InChIKey: PULPKDXNPLLVDT-XZYGTATASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 609.48, ALogP 5.64, HBA 6, HBD 2, PSA 115.02, QED 0.21
Compound (SMILES): O=C(N/N=C/c1ccc(OCC(=O)N2CC=C(c3ccc(Br)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: FHRAXOLBKQYCAJ-FABQOPTDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 618.92, ALogP 6.42, HBA 5, HBD 2, PSA 91.23, QED 0.18
Compound (SMILES): COC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: UDJZPTLAQVDZMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 389.9, ALogP 5.08, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1
InChIKey: KELNLWXVDRBKCA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.54, ALogP 3.35, HBA 6, HBD 3, PSA 133.1, QED 0.39
Compound (SMILES): CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
InChIKey: WIVUSDMOWIBVPW-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.57, ALogP 1.83, HBA 5, HBD 5, PSA 116.48, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc4c(c3)OCO4)nc3ccccc3c1=O)CC2
InChIKey: CCLUAFLWYKTOOM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 485.54, ALogP 3.87, HBA 8, HBD 0, PSA 75.05, QED 0.41
Compound (SMILES): COc1cc(OCCNCc2ccc(C(F)(F)F)cc2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1
InChIKey: LADMDFGUJJHXOE-IBBHUPRXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 521.92, ALogP 5.01, HBA 6, HBD 3, PSA 92.18, QED 0.2
Compound (SMILES): N=C(N)c1cccc(-c2nocc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: WRVZPTPDOLOEMT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.5, ALogP 3.19, HBA 6, HBD 4, PSA 165.16, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3c(OC)cccc3c1=O)CC2
InChIKey: SNBOOGYQLOCZID-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.63, ALogP 4.21, HBA 8, HBD 0, PSA 69.06, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IFHNRTZWBQMTBA-GUZQDNCUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity against Endothelin A receptor by using endothelin (ET-1) as radioligand in rat heart ventricle
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1583.86
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3c(C)cccc3c1=O)CC2
InChIKey: IUZQYEOWHCJSBY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.63, ALogP 4.51, HBA 7, HBD 0, PSA 59.83, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc(NCc2ccc(Cl)cc2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: FEJMYYJULFRMCR-WKULSOCRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 464.35, ALogP 6.23, HBA 4, HBD 3, PSA 73.72, QED 0.23
Compound (SMILES): O=C(O)[C@]1(OCc2ccccc2[N+](=O)[O-])C=C[C@@H](O)[C@H](O)C1
InChIKey: HNHYMFKEBUOPPZ-BZPMIXESSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: P15474
Assay: In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.27, ALogP 0.62, HBA 6, HBD 3, PSA 130.13, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)cc1)CC(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: YWZDVYPIFZUSBG-FHPVIJFVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 605.78, ALogP 6.62, HBA 4, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)cc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: FKSBYESEMYJJHL-KXUYPQTPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 543.71, ALogP 5.6, HBA 4, HBD 4, PSA 107.53, QED 0.18
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCc1ccc(-c2ccc(F)cc2)cc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: ZFQPFNFJKNLTIW-KFACBJOOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 547.67, ALogP 5.35, HBA 4, HBD 4, PSA 107.53, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LIEAUBZBWVCSAC-FWEHEUNISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 646.75, ALogP -1.06, HBA 7, HBD 8, PSA 252.57, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: GWBNFTMMLYSBAT-JVVMDBNWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: NHKOQCMKWPGYPI-DKWHRJCPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 722.85, ALogP 0.53, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)ccc1NC(=O)Cc1csc2ccccc12
InChIKey: CBBZAZSQKGEJOQ-UVHMKAGCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 493.97, ALogP 5.21, HBA 6, HBD 3, PSA 100.02, QED 0.24
Compound (SMILES): COc1ccc2oc(C(=O)Nc3ccc(/C=N/NC(=O)c4ccc(O)c(Cl)c4)c(OC)c3)cc2c1
InChIKey: RKLATBSQNCJINX-UVHMKAGCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 493.9, ALogP 4.83, HBA 7, HBD 3, PSA 122.39, QED 0.25
Compound (SMILES): CCc1cn2cccc(OCc3c(Cl)cccc3Cl)c2n1
InChIKey: LQJUFYWVZUEILG-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.21, ALogP 4.78, HBA 3, HBD 0, PSA 26.53, QED 0.69
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: DXVUPJDYIURFMP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.53, ALogP 2.43, HBA 7, HBD 4, PSA 169.84, QED 0.25
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC1CCCCC1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: NKFQHGPGJWLOIN-ZFJSRUIDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.66, ALogP 4.66, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CC1
InChIKey: CNUIXOCMLDKREG-JVWAILMASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 464.95, ALogP 3.28, HBA 5, HBD 2, PSA 85.24, QED 0.45
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)c3cccc(OC)c3)CC2)cc1
InChIKey: XLFVBMVKJUSYEX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 369.47, ALogP 2.26, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIKey: KHKGTPJPBOQECW-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.37, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)ccc1NC(=O)COc1ccc(OC(F)(F)F)cc1
InChIKey: JZTYPAIIQBZWAF-XKJRVUDJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 537.88, ALogP 4.73, HBA 7, HBD 3, PSA 118.48, QED 0.27
Compound (SMILES): Cc1nc2c(NCc3c(Cl)cccc3Cl)cccn2c1Cl
InChIKey: ZFCHKEWFOYFIRD-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.64, ALogP 5.22, HBA 3, HBD 1, PSA 29.33, QED 0.71
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: YJEZRUGENOMVCI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 373.88, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C
InChIKey: MSDABIFBXLTNAU-KIFXHHALSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 475.67, ALogP 5.05, HBA 4, HBD 4, PSA 107.53, QED 0.16
Compound (SMILES): CC1(C2CCCC2)Cc2cc(OCc3ccc(C(=O)O)cc3)c(Cl)c(Cl)c2C1=O
InChIKey: YPHXROJGPSUIEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.33, ALogP 6.21, HBA 3, HBD 1, PSA 63.6, QED 0.61
Compound (SMILES): O=C(N/N=C/c1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: QFXXVBAMVPOWHB-HNSNBQBZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 545.01, ALogP 4.99, HBA 5, HBD 2, PSA 85.24, QED 0.26
Compound (SMILES): CCCc1cccc(-c2nc3ccccc3c(=O)n2CCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: ZWPGIWZXXUHJCV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 483.61, ALogP 5.09, HBA 6, HBD 0, PSA 56.59, QED 0.35
Compound (SMILES): N#Cc1cc(C(=O)N/N=C/c2ccc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c3ccccc23)ccc1O
InChIKey: HLSGRNJKJJOHAN-ALQBTCKLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 552.03, ALogP 4.79, HBA 6, HBD 2, PSA 109.03, QED 0.26
Compound (SMILES): CC(=O)N(Cc1c(Cl)cccc1Cl)c1cccn2c(Br)c(C)nc12
InChIKey: LIBVBEOGUGRLGK-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.13, ALogP 5.27, HBA 3, HBD 0, PSA 37.61, QED 0.57
Compound (SMILES): Cc1cc(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: TYROUPLTXOPHHO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 476.52, ALogP 1.82, HBA 8, HBD 4, PSA 182.73, QED 0.24
Compound (SMILES): COc1cc(NC(=O)CSc2ccc(OC(F)(F)F)cc2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1
InChIKey: CFYJQUAXHBEEGM-XKJRVUDJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 553.95, ALogP 5.45, HBA 7, HBD 3, PSA 109.25, QED 0.18
Compound (SMILES): Cc1nc2c(/C=C/c3c(Cl)cccc3Cl)cccn2c1Br
InChIKey: LRZZDPLQQHVBSO-BQYQJAHWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.09, ALogP 5.88, HBA 2, HBD 0, PSA 17.3, QED 0.54
Compound (SMILES): Cc1nc2c(C(=O)Oc3c(Cl)cccc3Cl)cccn2c1Br
InChIKey: LQQTYLZCURCDBI-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.06, ALogP 4.93, HBA 4, HBD 0, PSA 43.6, QED 0.45
Compound (SMILES): COc1cc(NC(=O)CCc2ccc(C(F)(F)F)cc2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1
InChIKey: LRKANEUOIMFIEI-AMVVHIIESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 519.91, ALogP 5.41, HBA 5, HBD 3, PSA 100.02, QED 0.27
Compound (SMILES): O=C(N/N=C/c1ccc(OCCNCc2ccccc2OC(F)(F)F)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: HUVMPTHJUQTNPP-KVAAJVFYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 557.96, ALogP 6.03, HBA 6, HBD 3, PSA 92.18, QED 0.13
Compound (SMILES): O=C(N/N=C/c1ccc(OCCNCc2ccc(OC(F)(F)F)cc2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: RVJHHGIOZBXQDZ-KVAAJVFYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 557.96, ALogP 6.03, HBA 6, HBD 3, PSA 92.18, QED 0.13
Compound (SMILES): O=C(N/N=C/c1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: KGZLHPADKMMSEL-DPNNOFEESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 561.47, ALogP 5.57, HBA 5, HBD 2, PSA 85.24, QED 0.24
Compound (SMILES): Cc1nc2c(C(=O)Nc3c(Cl)cccc3Cl)cccn2c1Br
InChIKey: GHXXOTKBLXZXDK-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.07, ALogP 4.96, HBA 3, HBD 1, PSA 46.4, QED 0.66
Compound (SMILES): Cc1cc(C(=O)N(C)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1.O=C(O)C(F)(F)F
InChIKey: YGHBBTMTZHIXJE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 488.57, ALogP 3.06, HBA 6, HBD 3, PSA 148.16, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C(=N)N)c2)c(F)c1
InChIKey: ZLJCFXPKCSWCGG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 545.52, ALogP 4.64, HBA 6, HBD 3, PSA 130.93, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1cccs1)C(N)=O
InChIKey: GPEVQQNWXZZSBB-NDBXHCKUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 652.78, ALogP -1, HBA 8, HBD 8, PSA 252.57, QED 0.05
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: JTVGNTCZFWGHSM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin)
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 463.46, ALogP 5.4, HBA 4, HBD 3, PSA 96.79, QED 0.27
Compound (SMILES): N=C(N)c1cccc(-n2cc(Br)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: HIYNIHMVPQBLAI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 538.43, ALogP 4.09, HBA 5, HBD 4, PSA 144.06, QED 0.22
Compound (SMILES): N=C(N)c1cccc(-n2cccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: ANEXXWBWWACMKR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 459.53, ALogP 3.33, HBA 5, HBD 4, PSA 144.06, QED 0.26
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)NC1CCN(Cc2ccccc2)C1
InChIKey: TXVKJFBJSQSBSV-ATZGPIRCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 557.05, ALogP 4.73, HBA 6, HBD 3, PSA 103.26, QED 0.2
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)Nc1ccc(Cl)cc1
InChIKey: XGMQPDHGMWABKZ-IPPBACCNSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 508.36, ALogP 5.63, HBA 5, HBD 3, PSA 100.02, QED 0.22
Compound (SMILES): O=C(N/N=C/c1cccc2c1ccn2Cc1ccc(C(F)(F)F)cc1)c1ccc(O)c(Cl)c1
InChIKey: KAGNGWJJGOZRPM-VFLNYLIXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 471.87, ALogP 5.83, HBA 4, HBD 2, PSA 66.62, QED 0.28
Compound (SMILES): FC(F)(F)c1cn2cccc(OCc3c(Cl)cccc3Cl)c2n1
InChIKey: GCLUMSJIBNPQNB-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.15, ALogP 5.24, HBA 3, HBD 0, PSA 26.53, QED 0.64
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: YCAWZJDLZVOETK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 395.47, ALogP 4.38, HBA 4, HBD 3, PSA 96.79, QED 0.35
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3F)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: SWTCKWGXIDHDEF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 413.46, ALogP 4.52, HBA 4, HBD 3, PSA 96.79, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(F)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: NXBDTIZSKZYBRI-BCAKYAHRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 561.7, ALogP 5.74, HBA 4, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: MDHGHVZOCBQJRL-BCAKYAHRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 611.71, ALogP 6.62, HBA 4, HBD 4, PSA 107.53, QED 0.14
Compound (SMILES): COc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1
InChIKey: PCGCWQHPTVXXQZ-JZTDYHMVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 573.73, ALogP 5.6, HBA 5, HBD 4, PSA 116.76, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1csc2ccccc12)C(N)=O
InChIKey: GDPLVOFFSHSVQV-PUHABZHSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 702.84, ALogP 0.15, HBA 8, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccncc1)C(N)=O
InChIKey: GVMPDJLBXVWWIQ-QYOOZWMWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 647.74, ALogP -1.67, HBA 8, HBD 8, PSA 265.46, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: RERCBFQKZPDEAT-YRCZKMHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 722.85, ALogP 0.6, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: WQBWJCOPHBBJEE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 473.56, ALogP 3.79, HBA 6, HBD 3, PSA 130.93, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C(=N)N)c2)cc1
InChIKey: HTIXLULNBZFLJX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 527.53, ALogP 4.5, HBA 6, HBD 3, PSA 130.93, QED 0.25
Compound (SMILES): CN(C)CCN(C)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: FHVIJFGVYOLCCS-JVWAILMASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.97, ALogP 3.53, HBA 5, HBD 2, PSA 85.24, QED 0.39
Compound (SMILES): COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc2ccccc12
InChIKey: JIFZJJHUCHFIGP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 486.44, ALogP 5.49, HBA 4, HBD 1, PSA 44.81, QED 0.43
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C
InChIKey: FHLVTPHOAMUXFU-ZJSXRUAMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 467.61, ALogP 3.77, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: RERCBFQKZPDEAT-YGXYGYJOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 722.85, ALogP 0.6, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): COc1cc(C(=O)N2CCN(CCn3c(-c4ccc(N(C)C)cc4)nc4ccccc4c3=O)CC2)cc(OC)c1OC
InChIKey: VYGKCLUENLMXGE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 571.68, ALogP 3.61, HBA 9, HBD 0, PSA 89.37, QED 0.3
Compound (SMILES): CCn1c(C)cc(C#N)c1-c1ccc(COc2cc(C)nc3ccccc23)cc1
InChIKey: DYFGHBMXWLTOPT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 381.48, ALogP 5.79, HBA 4, HBD 0, PSA 50.84, QED 0.44
Compound (SMILES): C#CCOCc1c(C)nc2c(OCc3c(Cl)cccc3Cl)cccn12
InChIKey: NKSWYNHSBIUZFE-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 375.26, ALogP 4.68, HBA 4, HBD 0, PSA 35.76, QED 0.46
Compound (SMILES): CN(C)CCN(Cc1ccccc1)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: RRIIXDKWDRHQLX-FMFFXOCNSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 543.07, ALogP 5.1, HBA 5, HBD 2, PSA 85.24, QED 0.22
Compound (SMILES): COC(=O)c1[nH]c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)c2nc3ccccc3c-2c1C
InChIKey: PBXFGJKXQNGNJF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-reverse transcriptase (HIV-RT)
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 454.44, ALogP 3.22, HBA 7, HBD 2, PSA 131.11, QED 0.45
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c1
InChIKey: OBSWDYLRJXHFOL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.5, ALogP 3.14, HBA 7, HBD 4, PSA 169.84, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)CC(=O)NO)C(C)(C)C
InChIKey: BQKZRXTUCVWMIN-AUSIDOKSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.58, ALogP 4.48, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CCc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1
InChIKey: FCZUABNOVRUEJK-GSVBYQBUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 571.76, ALogP 6.16, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(Cl)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: LOAUOKWVGGODSI-BCAKYAHRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 578.15, ALogP 6.25, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc2c(c1)Cc1ccccc1-2)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: FLMHRETZLINTLJ-PCFFTZKOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 555.72, ALogP 5.5, HBA 4, HBD 4, PSA 107.53, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: NHKOQCMKWPGYPI-QUUJSONZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 722.85, ALogP 0.53, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: LIEAUBZBWVCSAC-XUJYPJAKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 646.75, ALogP -1.06, HBA 7, HBD 8, PSA 252.57, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1
InChIKey: JXDJIKSLFSBTAK-YPKPFQOOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity was evaluated in rat liver microsomes using Acyl coenzyme A:cholesterol acyltransferase microsomal assay.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 607.88, ALogP 9.43, HBA 5, HBD 0, PSA 57.23, QED 0.1
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3cccc(N(C)C)c3)nc3ccccc3c1=O)CC2
InChIKey: KJWQAMYUAJXZCQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484.6, ALogP 4.21, HBA 7, HBD 0, PSA 59.83, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3c(=O)n2CCN2CCc3ccccc3C2)cc1
InChIKey: FYTMEAIABFTWAV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.55, ALogP 4.19, HBA 5, HBD 0, PSA 41.37, QED 0.48
Compound (SMILES): CCCCCCn1c(-c2ccc(N(C)C)cc2)nc2ccccc2c1=O
InChIKey: XMOVBXFEJGGQKY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.48, ALogP 4.71, HBA 4, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-YFTKSLQMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1
InChIKey: SLOHJIMGRFUNLE-OBGWFSINSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 494.68, ALogP 3.53, HBA 5, HBD 5, PSA 116.48, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O
InChIKey: MRXXHRTVXCNCKC-KIHHCIJBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 636.72, ALogP -2.34, HBA 8, HBD 9, PSA 281.25, QED 0.04
Compound (SMILES): COc1cc(OCCN2CCc3ccccc3C2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1
InChIKey: RHFVMVBXTPEOOD-LQKURTRISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 479.96, ALogP 4.26, HBA 6, HBD 2, PSA 83.39, QED 0.37
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccc3)CC2)c1
InChIKey: PWNBROVQXWXUSS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 339.44, ALogP 2.25, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3c(=O)n2CCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FYNPNAQICGVBPO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.62, ALogP 3.95, HBA 6, HBD 0, PSA 44.61, QED 0.41
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIKey: VMLDMNPGGINIGV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 355.44, ALogP 4.18, HBA 4, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccn1
InChIKey: UUENLGZBDUCLPK-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.63, ALogP 2.52, HBA 6, HBD 5, PSA 129.37, QED 0.23
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1ccccc1
InChIKey: BDPLRFUJKHTNIZ-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 496.7, ALogP 3.45, HBA 5, HBD 5, PSA 116.48, QED 0.19
Compound (SMILES): O=C(N/N=C/c1ccc(OCCNCc2ccc(Cl)c(Cl)c2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: VJCBDEIIZBFYBN-KPGMTVGESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 542.85, ALogP 6.44, HBA 5, HBD 3, PSA 82.95, QED 0.13