lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2oc(Cc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: URBHHEGXYAFBNW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity evaluated on [35S]GTP -gamma-S binding in Chinese hamster ovarian (CHO) cells, stably expressing human Melatonin receptor type 1A
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 323.39, ALogP 3.71, HBA 3, HBD 1, PSA 51.47, QED 0.75
Compound (SMILES): COc1ccc2occ(CCNC(C)=O)c2c1
InChIKey: BTVRPXLAXZPZPV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 233.27, ALogP 2.12, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: NZYHLAMYTIOUFJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 491.61, ALogP 6.69, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)oc2ccccc12
InChIKey: YGLYCYBVCMJPOP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity evaluated on [35S]GTP -gamma-S binding in Chinese hamster ovarian (CHO) cells, stably expressing human Melatonin receptor type 1A
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.7, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MFTYXDJIYBBSIZ-GASGPIRDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 695.83, ALogP 0.69, HBA 6, HBD 8, PSA 239.68, 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](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-QUAHOIDUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CCc2ccccc2C1
InChIKey: OQLULEULDRFDPX-BQWZEOMXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 721.86, ALogP 1.01, HBA 6, HBD 8, PSA 239.68, QED 0.05
Compound (SMILES): CCCc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: LMAJEKVRQYZKMQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 533.69, ALogP 7.6, HBA 6, HBD 1, PSA 73.86, QED 0.26
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1c(F)c(F)cc(F)c1F
InChIKey: QGSOGWMSZGIIKI-CXUHLZMHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 370.31, ALogP 0.43, HBA 6, HBD 1, PSA 107.41, QED 0.61
Compound (SMILES): CC1Cc2c(OCc3cc4ccccc4cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: DQPPQABLZMJYBU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Tested for inhibition of leukotriene biosynthesis by binding to 5-lipoxygenase activating protein
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 571.14, ALogP 8.16, HBA 5, HBD 1, PSA 64.35, QED 0.2
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O
InChIKey: HFEXLDAKJKRVGR-CUUNVARJSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of cellular thymidylate synthase activity of human leukemia cell line(CCRF-CEM). 
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 487.38, ALogP -0.18, HBA 9, HBD 4, PSA 169.18, QED 0.27
Compound (SMILES): C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-OAHLLOKOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): O=C1Cc2c(ccc3c(CCC4CCN(Cc5ccccc5)CC4)noc23)N1
InChIKey: OICRNZHKHYSUOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 375.47, ALogP 4.17, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(Cl)c1
InChIKey: JCYNOIDOVLUSPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 415.73, ALogP 3.33, HBA 3, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: MBWSVKKIILMGOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 384.33, ALogP 1.69, HBA 4, HBD 2, PSA 106.33, QED 0.62
Compound (SMILES): CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: XFDVNAHBJNVLAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 545.7, ALogP 7.96, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): OC1(c2ccccc2)CCN(CCC#Cc2c[nH]cn2)CC1
InChIKey: TWXXVWZCUMLSMF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 295.39, ALogP 2.13, HBA 3, HBD 2, PSA 52.15, QED 0.85
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BTGAJCKRXPNBFI-HNNXBMFYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): NC1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: LGVOTNOMAMGKRU-XHRNTERESA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Selectivity against human pepsin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 701.91, ALogP 2.84, HBA 8, HBD 6, PSA 186.56, QED 0.12
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)s1
InChIKey: SNVIUSFXXHRDCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.33, ALogP 0.68, HBA 7, HBD 2, PSA 132.11, QED 0.43
Compound (SMILES): C(#Cc1c[nH]cn1)CCN1CCC(c2ccccc2)CC1
InChIKey: ZALGNZKPJDVGDG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.39, ALogP 3.03, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): OC1(Cc2ccccc2)CCN(CCC#Cc2c[nH]cn2)CC1
InChIKey: RLCZAACDUIBIAM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 2.22, HBA 3, HBD 2, PSA 52.15, QED 0.85
Compound (SMILES): Cc1c2ccccc2c(C)c2c1ccc1ccccc12
InChIKey: ARSRBNBHOADGJU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.35, ALogP 5.76, HBA 0, HBD 0, PSA 0, QED 0.28
Compound (SMILES): CC(=O)NC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HNJTWNHVYYHHQE-SDHOMARFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity was measured against HRV-2 3C protease
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.62, ALogP 1.87, HBA 6, HBD 4, PSA 142.7, QED 0.28
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](NC(=O)C1c2ccccc2CCc2ccccc21)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: YCMKLWNLPQHUNK-AUFHHPMTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity measured in CHO cells stably transfected with the human endothelin B receptor
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1102.34
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](NC(=O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MGBWTRZYKAIUGT-UEAASAEHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 stimulated arachidonic acid release in CHO cells expressing rat ET- B receptors
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1076.31
Compound (SMILES): C=CCC(=O)NCCc1c(Cc2cccc(OC)c2)oc2ccc(OC)cc12
InChIKey: VBBQAIUYGLLDDE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity evaluated on [35S]GTP -gamma-S binding in Chinese hamster ovarian (CHO) cells, stably expressing human Melatonin receptor type 1A
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 379.46, ALogP 4.28, HBA 4, HBD 1, PSA 60.7, QED 0.56
Compound (SMILES): Clc1ccc(OC[C@H]2CCN2)cn1
InChIKey: MKTAGSRKQIGEBH-SSDOTTSWSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Torpedo californica
UniProt: P02710
Assay: Compound was evaluated for its ability to displace [125 I]alpha-bungarotoxin (alpha-BgT) from torpedo alpha1-beta1-gamma1 electroplax
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 198.65, ALogP 1.48, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): O=C1CCc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1
InChIKey: UQBAAIYCOXDDQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 389.5, ALogP 4.56, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: YAWZIQKDHQIHOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from human ERG in HEK293 cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 489.35, ALogP 5.71, HBA 3, HBD 2, PSA 47.61, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(Br)c1
InChIKey: BEZUAJZUDKZKRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 460.18, ALogP 3.44, HBA 3, HBD 3, PSA 101.29, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)(C)C)cc1
InChIKey: GHKVZKUXCOXDAW-AWEZNQCLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 354.43, ALogP 1.29, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N1C(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]1CC(=O)O
InChIKey: ULUABNVCTYCFOE-UHDHNNMDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 1025.18
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: XRLMAIWPTHLVKY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 298.32, ALogP -0.13, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CCCc1cc(C(=O)[O-])ccc1OC(C(=O)[N-]S(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2.[K+].[K+]
InChIKey: XNCBXDXIVANXHS-UHFFFAOYSA-L
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for the antagonism at the Endothelin A receptor (G-protein coupled endothelin A)
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 539.61, ALogP 4.81, HBA 7, HBD 2, PSA 128.23, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JXXVTKYSEJEATG-XHPANXIASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UIBDIGUMWQQJIJ-XHPANXIASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YVMNAKQQXPYPRY-UYEZAFAQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 707.84, ALogP 0.92, HBA 6, HBD 7, PSA 230.89, QED 0.05
Compound (SMILES): COc1ccc2oc(Cc3ccccc3OC)c(CCNC(C)=O)c2c1
InChIKey: UUCZUAXLGXFIDX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity evaluated on [35S]GTP -gamma-S binding in Chinese hamster ovarian (CHO) cells, stably expressing human Melatonin receptor type 1A
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.72, HBA 4, HBD 1, PSA 60.7, QED 0.7
Compound (SMILES): COc1ccc(Cc2oc3ccc(OC)cc3c2CCNC(C)=O)cc1
InChIKey: OYSSILXTMOYKFA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity evaluated on [35S]GTP -gamma-S binding in Chinese hamster ovarian (CHO) cells, stably expressing human Melatonin receptor type 1A
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.72, HBA 4, HBD 1, PSA 60.7, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)c(Cl)c1
InChIKey: WWGYGGVLOPELMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 418.78, ALogP 2.34, HBA 4, HBD 2, PSA 106.33, QED 0.59
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: LAGAITXTFHYXGS-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 340.4, ALogP 0.9, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(C(=O)NO)C(C)(C)SCc2cccnc2)cc1
InChIKey: AYPPVQRNMZPQMU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.58, ALogP 2.35, HBA 7, HBD 3, PSA 117.62, QED 0.28
Compound (SMILES): Cc1cc(C)c(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: JBVQBIGPUYFMOR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.57, ALogP 2.98, HBA 8, HBD 1, PSA 116.59, QED 0.58
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NSISWBCOSAKMBT-BPXGVECKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 645.77, ALogP -0.04, HBA 6, HBD 7, PSA 230.89, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)c(F)c1
InChIKey: CNAUCDPBQHEQHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.32, ALogP 1.83, HBA 4, HBD 2, PSA 106.33, QED 0.6
Compound (SMILES): CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: TVEAXARFLUXLEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 509.6, ALogP 6.75, HBA 6, HBD 1, PSA 73.86, QED 0.29
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: SXOUCNMFIUAZNE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 546.47, ALogP 7.61, HBA 6, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCNCCc2ccccc2CN1
InChIKey: LYVSCNRRXJZCRV-QHCPKHFHSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue plasminogen activator
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 509.05, ALogP 2.36, HBA 7, HBD 4, PSA 100.08, QED 0.42
Compound (SMILES): COc1ccc2oc(Cc3cccc(C(F)(F)F)c3)c(CCNC(C)=O)c2c1
InChIKey: QZNYRKGPXRZKKE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity of Melatonin receptor type 1A evaluated on [35S]GTP-gamma-S, binding in Chinese hamster ovarian (CHO) cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.39, ALogP 4.73, HBA 3, HBD 1, PSA 51.47, QED 0.66
Compound (SMILES): CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: QZUYYCLWMJYSQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 533.69, ALogP 7.5, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3c(F)c(F)cc(F)c3F)n2)cc1
InChIKey: CUGGDVKGBBEBHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.42, ALogP 2.22, HBA 7, HBD 3, PSA 144.14, QED 0.36
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: RHXBMPROSWDTQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 526.05, ALogP 7.27, HBA 6, HBD 1, PSA 73.86, QED 0.27
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)c2ccc(OCCNC)cc2)cc1
InChIKey: BTZMVJPRQAIPRP-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 447.51, ALogP 1.21, HBA 7, HBD 4, PSA 125.99, QED 0.18
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)C(C(=O)NO)C(C)(C)SCc2cccnc2)cc1
InChIKey: JBVXKMHBLNDBBV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.61, ALogP 2.69, HBA 7, HBD 2, PSA 108.83, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)O)cc1
InChIKey: VMOSDDURWLNMNG-JLOHTSLTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.37, ALogP -0.38, HBA 6, HBD 4, PSA 124.96, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: AOGWJSJATLXUOJ-OAHLLOKOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.43, ALogP 1.24, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): NCCCC(=O)NCCN(CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN
InChIKey: URWIFQGNZJDWHF-NSOVKSMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound was tested for binding activity towards Opioid receptor delta 1 in guinea pig brain membranes.
Measurement: Ki = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 697.84, ALogP -2.24, HBA 10, HBD 9, PSA 264.1, QED 0.06
Compound (SMILES): NCCCC(=O)NCCN(CCN(CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN)C(=O)CCCN
InChIKey: SPSACABOQXSKTD-LQJZCPKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound was tested for binding activity towards Opioid receptor delta 1 in guinea pig brain membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 826.01, ALogP -2.67, HBA 12, HBD 10, PSA 310.43, QED 0.04
Compound (SMILES): NCCCC(=O)NCCCN(CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN
InChIKey: YPNDWRKTDJSWBU-KYJUHHDHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound was tested for binding activity towards Opioid receptor delta 1 in guinea pig brain membranes.
Measurement: Ki = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 725.89, ALogP -1.46, HBA 10, HBD 9, PSA 264.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IEJDKICPBODJMQ-TYTHOBKFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 925.1, ALogP 2.86, HBA 9, HBD 10, PSA 291.01, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: OVTDDVGHCAWGJB-CVEDHXPHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 940.06, ALogP 2.99, HBA 9, HBD 10, PSA 302.29, QED 0.04
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)C(CSCc2cccnc2)C(=O)NO)cc1
InChIKey: TXTZEVLHPGQYAR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.55, ALogP 1.91, HBA 7, HBD 2, PSA 108.83, QED 0.32
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(C)(C)C(=O)NO)cc1
InChIKey: LRYRCUJGWNCKPO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 1377 nM (pChEMBL 5.860000133514404)
Descriptors: MW 326.37, ALogP 0.65, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CN(C)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: MHFSWNYVTLJUEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 314.41, ALogP 2.94, HBA 4, HBD 0, PSA 42.31, QED 0.74
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)[C@H](C)C(=O)NO)cc1
InChIKey: RMUMGJZUGCOZOV-LLVKDONJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 326.37, ALogP 0.6, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1CCCCC1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JGUPCKGMJQXKGM-CGUXNFSNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1387.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: XJPYUNRZUKADMX-FKPOJLNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist potency against GTPgammaS binding in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1794.1
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: ZNLPWBJCSSSCCR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 477.58, ALogP 6.3, HBA 6, HBD 1, PSA 73.86, QED 0.33
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](NC(=O)C(C)(C)C)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MJHWFSDVHUMVLT-FSTOQCHHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 stimulated arachidonic acid release in CHO cells expressing rat ET- B receptors
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 966.19, ALogP 5.2, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: NKLZWGMWROXIDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 328.44, ALogP 2.98, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: BGRKMKHJBDYTGS-LRVMPXQBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against trypsin.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): C(#Cc1cc[nH]c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: GKJLIOTYBSGCRC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 278.4, ALogP 3.32, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CN1CC(=O)N(C)c2ncn(Cc3ccccc3)c2C1=O
InChIKey: STFRRLZKHLYUIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor from rat brain using [3H]-PIA as radioligand
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 284.32, ALogP 0.98, HBA 4, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): N=C(N)c1ccc(NC(=O)C2CC(c3cccc(C(=N)N)c3)=NO2)cc1
InChIKey: HHTSDLZRISJTJP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was evaluated for inhibitory activity against Trypsin
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 350.38, ALogP 1.39, HBA 5, HBD 5, PSA 150.43, QED 0.41
Compound (SMILES): N=C(N)c1cccc(NC(=O)CC2CC(c3cccc(C(=N)N)c3)=NO2)c1
InChIKey: JBHLECUKMKIADA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was evaluated for inhibitory activity against Trypsin
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 364.41, ALogP 1.78, HBA 5, HBD 5, PSA 150.43, QED 0.39
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)Nc3cccc(C(=N)N)c3)C2)cc1
InChIKey: FANJQZZLBBBSPX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was evaluated for inhibitory activity against Trypsin
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.41, ALogP 1.78, HBA 5, HBD 5, PSA 150.43, QED 0.39
Compound (SMILES): C(#Cc1cn[nH]c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: BHIIBEUBCSPDET-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: The compound was tested in vitro for activity against NR1A/2C sub type of NMDA receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.39, ALogP 2.72, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): C(#Cc1c[nH]cn1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: CXSBVUAWHYXWQZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 293.41, ALogP 3.11, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MFTYXDJIYBBSIZ-RTNMLALUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 695.83, ALogP 0.69, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CN(C)CCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: GIHFRARKMBMXPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 328.44, ALogP 2.98, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): O=C1NC(=O)C(c2cccc(OCCCOc3ccc(Oc4ccccc4)cc3)c2)S1
InChIKey: BTMVNTBNPIYHBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 435.5, ALogP 5.35, HBA 6, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): Cc1ccc2c(Oc3ccccc3)cc(-c3ccccc3)nc2n1
InChIKey: NGZKBFPWUDPEFK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 5.4, HBA 3, HBD 0, PSA 35.01, QED 0.51
Compound (SMILES): C(#Cc1cc[nH]c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: GXBHAMNCULDZSF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.43, ALogP 3.71, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): Fc1ccc(CC2CCN(CCC#Cc3c[nH]cn3)CC2)cc1
InChIKey: LKVDAHJEKBQEEF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.4, ALogP 3.25, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZHKMSRDIVOXQKP-YILJZHMHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as reduction in N/OFQ(1-13)-NH2-induced induction of G protein activation pre-incubated for 15 mins before stimulation with N/OFQ(1-13)-NH2 for 15 mins by BRET assay
Measurement: Kd = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1367.63
Compound (SMILES): Clc1ccc(C2CC3CCCC2N3)cn1
InChIKey: GDSORCYTZJIZHU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human recombinant alpha-3-beta-4 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.527 nM (pChEMBL 9.279999732971191)
Descriptors: MW 222.72, ALogP 2.73, HBA 2, HBD 1, PSA 24.92, QED 0.74
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](NC(=O)NC1CCCCC1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: TYJJYPAPTYMSSO-AXCZMTTCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 stimulated arachidonic acid release in CHO cells expressing rat ET- B receptors
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1007.24
Compound (SMILES): CNS(=O)(=O)c1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: DYMDQHOPDGWGOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor was evaluated using [3H]-LSD as radioligand
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 281.38, ALogP 1.18, HBA 3, HBD 2, PSA 65.2, QED 0.86
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: XZLXJYHIADSFPG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50 percent inhibition of human Matrix metalloprotease-1 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 0.95, HBA 5, HBD 2, PSA 107.02, QED 0.6
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](NC(=O)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: AOHDSQGONFMAPD-AXCZMTTCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 stimulated arachidonic acid release in CHO cells expressing rat ET- B receptors
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 992.23, ALogP 5.73, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)C1
InChIKey: LGHHCGQENBRXEW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50 percent inhibition of human Matrix metalloprotease-1 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.4, ALogP 2.67, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KUGJWPLOGLBSEC-SKXFTCKDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 745.89, ALogP 1.85, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YSBBQLMGIDMSEJ-PSWJWLENSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 734.86, ALogP 1.18, HBA 6, HBD 9, PSA 255.47, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YSBBQLMGIDMSEJ-HVRNLMOBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 734.86, ALogP 1.18, HBA 6, HBD 9, PSA 255.47, QED 0.04
Compound (SMILES): C(#Cc1cn[nH]c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: ZHSYVBJQABBSPQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.41, ALogP 3.11, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): C(#Cc1c[nH]cn1)CN1CCC(Cc2ccccc2)CC1
InChIKey: NXDUFXMPCHMPCA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 279.39, ALogP 2.72, HBA 2, HBD 1, PSA 31.92, QED 0.88
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](NS(C)(=O)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XSVMSRFRFMDPSQ-MVMSJIHBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 960.16, ALogP 3.58, HBA 9, HBD 9, PSA 282.06, QED 0.04
Compound (SMILES): COc1ccc(CCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: DIPBPGRFGZKMEF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Compound was evaluated for the antagonistic activity against H1 receptor
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 471.58, ALogP 5.37, HBA 5, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): Cc1ccc(CC2CCN(CCC#Cc3c[nH]cn3)CC2)cc1
InChIKey: DIZCVAGMXVUHPK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 307.44, ALogP 3.41, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YVMNAKQQXPYPRY-SSNHPIBPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 707.84, ALogP 0.92, HBA 6, HBD 7, PSA 230.89, QED 0.05
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KUGJWPLOGLBSEC-CLLHQPRTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 745.89, ALogP 1.85, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): Cc1cc(C)c(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: ACOIUSQYQHOULG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for the antagonism at the Endothelin A receptor in isolated rat aortic rings
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 483.55, ALogP 2.81, HBA 8, HBD 1, PSA 116.59, QED 0.57
Compound (SMILES): Clc1ccc(CC2CCN(CCC#Cc3c[nH]cn3)CC2)cc1
InChIKey: DIZMZUBIKNELNT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 327.86, ALogP 3.76, HBA 2, HBD 1, PSA 31.92, QED 0.87
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3ccccc3)C2)cc1OC
InChIKey: IYGHJULMISLCJX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 6.21 nM (pChEMBL 8.210000038146973)
Descriptors: MW 674.82, ALogP 7.01, HBA 7, HBD 0, PSA 76.9, QED 0.14
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](NC(=O)C(F)(F)F)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: QCRZVRDNUAFXCL-SVTGUICBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 978.08, ALogP 4.71, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: ZOIZYBDPHGXTNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 381.28, ALogP 2.67, HBA 3, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): C#CCNc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1
InChIKey: DFRHCKHXGKQVLI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 297.34, ALogP -0.14, HBA 5, HBD 3, PSA 98.74, QED 0.39