lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity for rodent 5-hydroxytryptamine 5A receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCCC(=O)O)CCc1ccccc1
InChIKey: HRCRDCCZAOTRSD-NAJYEJRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 585.75, ALogP 5.96, HBA 4, HBD 3, PSA 111.73, QED 0.24
Compound (SMILES): COC(=O)CCN(CCc1ccccc1)C(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: NEJKKHMVKYLXEW-NAJYEJRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 585.75, ALogP 5.65, HBA 5, HBD 2, PSA 100.73, QED 0.28
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCC(=O)O)CCc1ccccc1
InChIKey: MUNNAUUHDXISAJ-GUZCMDBKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 571.72, ALogP 5.57, HBA 4, HBD 3, PSA 111.73, QED 0.28
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCC(=O)O)CCc1ccccc1
InChIKey: MUNNAUUHDXISAJ-YICMZPNASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 571.72, ALogP 5.57, HBA 4, HBD 3, PSA 111.73, QED 0.28
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: ZNLPWBJCSSSCCR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.58, ALogP 6.3, HBA 6, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): N=C(N)c1ccc(NC(=O)CC2CC(c3ccc(C(=N)N)cc3)=NO2)cc1
InChIKey: DVGBUERZPGLMNK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for inhibitory activity against Thrombin
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.41, ALogP 1.78, HBA 5, HBD 5, PSA 150.43, QED 0.39
Compound (SMILES): N=C(N)c1ccc(NC(=O)CC2CC(c3cccc(C(=N)N)c3)=NO2)cc1
InChIKey: JUXRNPNPXQBFAJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for inhibitory activity against Thrombin
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.41, ALogP 1.78, HBA 5, HBD 5, PSA 150.43, QED 0.39
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: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 966.19, ALogP 5.2, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccc(N)cc1
InChIKey: AVDFAXBYOZRKJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 373.48, ALogP 2.57, HBA 6, HBD 1, PSA 77.56, QED 0.67
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 for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against thrombin.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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 NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.32, ALogP 0.98, HBA 4, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): C1=C(c2cccs2)CCN(CCCCc2ccncc2)C1
InChIKey: FXHUAMJZVUMXSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatum using [3H]spiperone
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.46, ALogP 4.26, HBA 3, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2C(=O)c1ccccc1
InChIKey: JQCCQHBMYRBHBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 322.41, ALogP 3.44, HBA 4, HBD 0, PSA 34.47, QED 0.72
Compound (SMILES): N=C(N)c1ccc(NC(=O)C2CC(c3cccc(C(=N)N)c3)=NO2)cc1
InChIKey: HHTSDLZRISJTJP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for inhibitory activity against Thrombin
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for inhibitory activity against Thrombin
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for inhibitory activity against Thrombin
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
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 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: The compound was tested in vitro for activity against NR1A/2B sub type of NMDA receptor
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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 NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 695.83, ALogP 0.69, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)N(C)C(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HFVHXZZXLLPDAE-VLOLPVCOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1163.27
Compound (SMILES): CN(C)CCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: GIHFRARKMBMXPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in HeLa cells was determined using [3H]5-HT
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 328.44, ALogP 2.98, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WYRXQQKTJSYKLV-VLOLPVCOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1163.27
Compound (SMILES): O=C1NC(=O)C(c2cccc(OCCCOc3ccc(Oc4ccccc4)cc3)c2)S1
InChIKey: BTMVNTBNPIYHBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 435.5, ALogP 5.35, HBA 6, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): C=CC1C=CC=CC1/C=C/OCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NCCCC)C(C)CC
InChIKey: QCFXVTNUYVJGLM-CZIZESTLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 565.76, ALogP 3.99, HBA 5, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): Cc1ccc2c(Oc3ccccc3)cc(-c3ccccc3)nc2n1
InChIKey: NGZKBFPWUDPEFK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 312.37, ALogP 5.4, HBA 3, HBD 0, PSA 35.01, QED 0.51
Compound (SMILES): CC1CC(NCc2ccccc2)C(O)C(O)C1O
InChIKey: CWMJMLDDWUSQAN-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Binding affinity against alpha-L-fucosidase in bovine kidney was determined
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 251.33, ALogP 0.27, HBA 4, HBD 4, PSA 72.72, QED 0.62
Compound (SMILES): C(#Cc1cc[nH]c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: GXBHAMNCULDZSF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 311.4, ALogP 3.25, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)NCC(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SWKYSCXPUJXZOK-VLOLPVCOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1163.27
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)[C@H]1CO1)OCc1ccccc1
InChIKey: YGMGFLWDXAOUOY-KKUQBAQOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for inhibition of Protease
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.57, ALogP 3.61, HBA 5, HBD 2, PSA 97.03, QED 0.38
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: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1367.63
Compound (SMILES): Clc1ccc(C2CC3CCCC2N3)cn1
InChIKey: GDSORCYTZJIZHU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.127 nM (pChEMBL 9.899999618530273)
Descriptors: MW 222.72, ALogP 2.73, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)Cc1ccc2ccccc2c1)C(C)CC
InChIKey: UJANRKZKISPIBJ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 545.72, ALogP 4.31, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)[C@@H]1CO1)OCc1ccccc1
InChIKey: YGMGFLWDXAOUOY-GSDHBNRESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for inhibition of Protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.57, ALogP 3.61, HBA 5, HBD 2, PSA 97.03, QED 0.38
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[C@H]1CO1
InChIKey: OHNZSROUOCNVBP-ZYSHUDEJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to His-tagged SARS-CoV-2 Main protease BetaCoV/Wuhan/WIV04/2019 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant by FRET assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.44, ALogP 2, HBA 5, HBD 2, PSA 97.03, QED 0.63
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: AQXRCJHSIHUQJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 348.88, ALogP 3.46, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NCCCCCCCCCCCCNC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(=O)O)cc1
InChIKey: LUMMWHAIZGSLEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory constant for F31A/F34A murine dihydrofolate reductase (DHFR)
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1073.23
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: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1007.24
Compound (SMILES): CNS(=O)(=O)c1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: DYMDQHOPDGWGOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor was evaluated using [3H]-5-CT as radioligand
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.38, ALogP 1.18, HBA 3, HBD 2, PSA 65.2, QED 0.86
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XWUZHFGATNPWCQ-VLOLPVCOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1163.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UFWMHZOXFFGGOH-VLOLPVCOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1163.27
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor short form expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
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: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 992.23, ALogP 5.73, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: VYEPSVKLDDTBNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 314.43, ALogP 2.8, HBA 3, HBD 2, PSA 61.02, QED 0.86
Compound (SMILES): CCCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: MGECMLBYGFBQOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 286.38, ALogP 2.17, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Cl)c(N)c3[nH]cnc23)CC1
InChIKey: KJLIUORHDUVISB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 363.89, ALogP 3.04, HBA 4, HBD 3, PSA 87.04, QED 0.69
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Cl)c([N+](=O)[O-])c3[nH]cnc23)CC1
InChIKey: JDJATKZAHVBISW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 393.88, ALogP 3.37, HBA 5, HBD 2, PSA 104.16, QED 0.55
Compound (SMILES): CC(C)CN1CCC(CNC(=O)c2cc(Cl)cc3c2ncn3C)CC1
InChIKey: KZGICVGMPQLPLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 362.91, ALogP 3.32, HBA 4, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): CCCCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: OJIKUNMKKKQJSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 300.41, ALogP 2.56, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)C1
InChIKey: LGHHCGQENBRXEW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.4, ALogP 2.67, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Br)c([N+](=O)[O-])c3[nH]cnc23)CC1
InChIKey: UMAWCBMYNRCHPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 438.33, ALogP 3.48, HBA 5, HBD 2, PSA 104.16, QED 0.51
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Br)cc3[nH]cnc23)CC1
InChIKey: VGFOSPYYONGKOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 393.33, ALogP 3.57, HBA 3, HBD 2, PSA 61.02, QED 0.79
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1
InChIKey: CMFBYJIEWMPQKB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory constant for F31A/F34A murine dihydrofolate reductase (DHFR)
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 440.42, ALogP -0.12, HBA 10, HBD 5, PSA 210.54, QED 0.31
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 745.89, ALogP 1.85, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(N)=O
InChIKey: LUAUEQZREWTXGJ-HJOGWXRNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 524.62, ALogP 2, HBA 6, HBD 4, PSA 156.69, QED 0.26
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)n2nc(C(C)(C)C)ccc2=O)cc1
InChIKey: YTCPZBNWQWHVHW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.6, ALogP 3.49, HBA 8, HBD 1, PSA 116.59, QED 0.54
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 > 100000 nM (pChEMBL 4)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 734.86, ALogP 1.18, HBA 6, HBD 9, PSA 255.47, QED 0.04
Compound (SMILES): CCCCNC1CC(C)C(O)C(O)C1O
InChIKey: VEFFJLJNXUYJBT-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Binding affinity against alpha-L-fucosidase in bovine kidney was determined
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 217.31, ALogP -0.13, HBA 4, HBD 4, PSA 72.72, QED 0.49
Compound (SMILES): C(#Cc1cn[nH]c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: ZHSYVBJQABBSPQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 293.41, ALogP 3.11, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: ZYWQIAFOHGCSAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 272.35, ALogP 1.78, HBA 3, HBD 2, PSA 61.02, QED 0.9
Compound (SMILES): C(#Cc1c[nH]cn1)CN1CCC(Cc2ccccc2)CC1
InChIKey: NXDUFXMPCHMPCA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 960.16, ALogP 3.58, HBA 9, HBD 9, PSA 282.06, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: BQFWUVDRXODPBL-CJPBSESTSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 880.1, ALogP 4.35, HBA 7, HBD 8, PSA 227.69, QED 0.05
Compound (SMILES): COc1ccc(CCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: DIPBPGRFGZKMEF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was evaluated for the antagonistic activity against Tachykinin receptor 2
Measurement: IC50 = 3388 nM (pChEMBL 5.46999979019165)
Descriptors: MW 471.58, ALogP 5.37, HBA 5, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): CCCCCCCCCNC1CC(C)C(O)C(O)C1O
InChIKey: GBIFJVNCSQWCOB-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Binding affinity against alpha-L-fucosidase in bovine kidney was determined
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 287.44, ALogP 1.82, HBA 4, HBD 4, PSA 72.72, QED 0.49
Compound (SMILES): Cc1ccc(CC2CCN(CCC#Cc3c[nH]cn3)CC2)cc1
InChIKey: DIZCVAGMXVUHPK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 745.89, ALogP 1.85, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
InChIKey: FNYQDTGFSCTEML-LSOHEVAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human kidney renin
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 695.93, ALogP 3.71, HBA 8, HBD 5, PSA 174.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1
InChIKey: JIBPEZNZJOOEKR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 565.11, ALogP 6.35, HBA 6, HBD 2, PSA 92.79, QED 0.31
Compound (SMILES): CC(C)CN1CCC(CNC(=O)c2cc(Cl)cc3c2ncn3Cc2ccccc2)CC1
InChIKey: CXYKHLAUAZCSIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439, ALogP 4.84, HBA 4, HBD 1, PSA 50.16, QED 0.57
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 receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 483.55, ALogP 2.81, HBA 8, HBD 1, PSA 116.59, QED 0.57
Compound (SMILES): CCCCCN1CCC(CNC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: IALOGXKCZVTGFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 362.91, ALogP 3.85, HBA 3, HBD 2, PSA 61.02, QED 0.74
Compound (SMILES): CS(=O)(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: NOTWSLMYRHSVGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 0.1096 nM (pChEMBL 9.960000038146973)
Descriptors: MW 413.93, ALogP 1.21, HBA 5, HBD 3, PSA 107.19, QED 0.63
Compound (SMILES): Clc1ccc(CC2CCN(CCC#Cc3c[nH]cn3)CC2)cc1
InChIKey: DIZMZUBIKNELNT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
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 receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.28, ALogP 2.67, HBA 3, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1
InChIKey: CVUVHSMJDWAULJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465, ALogP 4.59, HBA 5, HBD 2, PSA 80.48, QED 0.48
Compound (SMILES): C#CCNc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1
InChIKey: DFRHCKHXGKQVLI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 297.34, ALogP -0.14, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)C(c1ccccc1)c1ccccc1
InChIKey: ASPXCZHJJMKYNZ-LCHPGPOGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 938.14, ALogP 4.56, HBA 8, HBD 9, PSA 264.99, QED 0.04
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](N)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: UFEOKDZSHDFLTG-SVTGUICBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 882.07, ALogP 3.99, HBA 8, HBD 9, PSA 261.91, QED 0.05
Compound (SMILES): Cc1ccc(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: JWRXFEVWAHBSDU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 483.55, ALogP 2.67, HBA 8, HBD 1, PSA 116.59, QED 0.59
Compound (SMILES): CC(C)CN1CCC(CNC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: GJOQATQYBJWPMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 348.88, ALogP 3.31, HBA 3, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: QEGMGDYIJDZJCI-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for its binding affinity for human cloned 5-hydroxytryptamine 1B receptor in CHO using [3H]5-HT as a radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.05, ALogP 4.91, HBA 4, HBD 1, PSA 65.64, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](C)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: RGORAYVOQFUNIL-YCYYUTJKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 619.73, ALogP -0.53, HBA 6, HBD 8, PSA 239.68, QED 0.06
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccccc1
InChIKey: RGFJPHVCLXSEHE-FTXQFJRESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 499.66, ALogP 5.38, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)F
InChIKey: UVLRFDMRDPQRSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards Cannabinoid receptor 1 was determined using [3H]-CP- cannabinoid as radioligand with rat brain membrane
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 252.4, ALogP 4.21, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: NTALBUCSLDVCKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 399.27, ALogP 2.81, HBA 3, HBD 3, PSA 101.29, QED 0.42
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NCCC(=O)NO)cc1
InChIKey: LXSYXSGOVAASBA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotein 1 at 10 uM
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 312.35, ALogP 0.26, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: JVGQJMMFSMFJTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.31, ALogP 2.35, HBA 3, HBD 3, PSA 101.29, QED 0.42
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)NO)c2ccc(OCCNC)cc2)cc1
InChIKey: QCHHXEMLMRDLDA-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 461.54, ALogP 1.55, HBA 7, HBD 3, PSA 117.2, QED 0.2
Compound (SMILES): Cc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1
InChIKey: MQSPGQTTXPUUKH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatum using [3H]spiperone
Measurement: Ki = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 306.45, ALogP 4.5, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: VTPKYFJBRYSVHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 381.28, ALogP 2.67, HBA 3, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): CNC(=O)NCCc1c(-c2ccccc2)oc2ccc(OC)cc12
InChIKey: SLGNYFFUQQDDSO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 324.38, ALogP 3.58, HBA 3, HBD 2, PSA 63.5, QED 0.75
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1
InChIKey: KXAHJMMPIMPUFG-GOSISDBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards Alpha-1B adrenergic receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 375.54, ALogP 3.44, HBA 3, HBD 1, PSA 56.41, QED 0.87
Compound (SMILES): CC1CCN(CC[C@@H]2CCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VCFMMDVFGUQTHR-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards 5-hydroxytryptamine 7 receptor (human cloned receptor) in HEK 293 cells using [3H]5-CT as radioligand.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.56, ALogP 4.11, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VCFMMDVFGUQTHR-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor (human cloned receptor) in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.56, ALogP 4.11, HBA 3, HBD 0, PSA 40.62, QED 0.78
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)Cc1ccc(O)cc1)[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: VGIQAXFVGVVAML-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1397.61
Compound (SMILES): CC1CC(NCCc2ccccc2)C(O)C(O)C1O
InChIKey: AYJDCDFTVZFKTB-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Binding affinity against alpha-L-fucosidase in bovine kidney was determined
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 265.35, ALogP 0.31, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1ccc2c(N(C)C)cc(-c3ccccc3)nc2n1
InChIKey: KZPJKIKUNOEASM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.34, ALogP 3.67, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): Cc1ccc2c(N)cc(-c3ccccc3)nc2n1
InChIKey: ZUQJILBTGSLROV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 235.29, ALogP 3.19, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: PHCSWNWZZWWTIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.34, ALogP 2.39, HBA 3, HBD 3, PSA 101.29, QED 0.4
Compound (SMILES): C=CCC(=O)NCCc1c(Cc2ccccc2)oc2ccc(OC)cc12
InChIKey: XMTSESOIXWPAFE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 349.43, ALogP 4.27, HBA 3, HBD 1, PSA 51.47, QED 0.62
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)CCC(=O)NO)cc1
InChIKey: RWOPWLLDIYQNCW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotein 1 at 10 uM
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 326.37, ALogP 0.6, HBA 5, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): COc1ccc2oc(-c3ccccc3)c(CCNC(=O)c3ccco3)c2c1
InChIKey: WKKASSWEJNZSOP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 361.4, ALogP 4.67, HBA 4, HBD 1, PSA 64.61, QED 0.54
Compound (SMILES): CN(CC(=O)NO)S(=O)(=O)c1ccc(CCC#N)cc1
InChIKey: XQJGASWZRFSCKP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 297.34, ALogP 0.27, HBA 5, HBD 2, PSA 110.5, QED 0.58
Compound (SMILES): CCc1ccc2oc(Cc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: TXELAJXDVSAMDC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 321.42, ALogP 4.26, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: IOSBUNBTXXXMFG-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.28, ALogP 2.67, HBA 3, HBD 3, PSA 101.29, QED 0.43