lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cnccn1
InChIKey: NIPZZXUFJPQHNH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 124.1, ALogP 0.17, HBA 3, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)ccc2[nH]1
InChIKey: PNSPSQVGHSAHIY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.44, ALogP 3.71, HBA 3, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: RWOANWRJDINCAV-MIQZKGAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1574.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: IJNUNIRFWZVQTK-RAIDLXLHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1578.85
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(O)(Cc4ccc(F)cc4)CC3)ccc2[nH]1
InChIKey: UORACTXCIWIDCR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 2.83, HBA 4, HBD 3, PSA 72.38, QED 0.61
Compound (SMILES): CCNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: WQYLWNQAMGCVOP-ZIJMMUQSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 527.73, ALogP 3.23, HBA 5, HBD 1, PSA 86.79, QED 0.57
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C
InChIKey: LPZWIAVKYXCHGC-NVXWUHKLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 377.49, ALogP 1.8, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2ccc3c(c2)OCO3)c1Cl
InChIKey: GQABMKHWSKPQNS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 440.89, ALogP 3.65, HBA 8, HBD 1, PSA 107.73, QED 0.58
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO)C1CCCCC1
InChIKey: RHWGGEKVTPKRQW-CFVMTHIKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against Matrix metalloprotease-9 (MMP-9).
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 355.48, ALogP 1.6, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: PHWXUGHIIBDVKD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 454.91, ALogP 3.96, HBA 8, HBD 1, PSA 107.73, QED 0.56
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(Cc4cccc(F)c4)CC3)ccc2[nH]1
InChIKey: MIIJMODVRMTWJP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.44, ALogP 3.71, HBA 3, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1
InChIKey: VMRGBLIETYGKNV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 439.95, ALogP 4.68, HBA 6, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): CNC(=O)[C@H](Cc1cccc2c1CCCC2)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
InChIKey: OBJBBLBMOOBABD-BEVDRBHNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Activity against Matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 417.55, ALogP 2.14, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO
InChIKey: XFILPEOLDIKJHX-QYZOEREBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Activity against Matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.65, ALogP 3.1, HBA 6, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin) catalytic domain using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](O)C1=O)C2
InChIKey: WQSZIJNHVPYRCY-ZLBHQKHFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 500.66, ALogP 2.61, HBA 5, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)C
InChIKey: ONJBMYIEKPLUOX-WBVHZDCISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against Matrix metalloprotease-9 (MMP-9).
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 363.46, ALogP 1.41, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3cc12
InChIKey: PQKRMMHNSGWERE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against IL-3 independent Ba/F3 Kit cell line with SCF (kit-ligand)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.53, ALogP 5.33, HBA 4, HBD 2, PSA 53.18, QED 0.4
Compound (SMILES): CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c12
InChIKey: CPRASSMXAHKLHY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against IL-3 independent Ba/F3 Kit cell line with SCF (kit-ligand)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 390.53, ALogP 5.34, HBA 4, HBD 3, PSA 64.18, QED 0.37
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)c1ccccc1
InChIKey: YPHZFHQBHSELGO-QUCCMNQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Activity against Matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 397.48, ALogP 2.12, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](N)C1=O)C2
InChIKey: HZOFQKPYJBCUGC-ZLBHQKHFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 499.68, ALogP 2.58, HBA 5, HBD 1, PSA 100.78, QED 0.64
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant interstitial collagenase MMP-1 at 100 uM
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)NO)c1ccccc1
InChIKey: KEPYRBFIGNMAQF-MJGOQNOKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Activity against Matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 383.45, ALogP 1.73, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): O=C1C2C=Nc3ccccc3C2=NN1c1ccc(Cl)cc1
InChIKey: XJMIBNLJFYSGAR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 295.73, ALogP 3.42, HBA 3, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)c1ccccc1
InChIKey: GJLVFYXHGPXLCC-QUCCMNQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Activity against Matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 405.54, ALogP 3.24, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C1CCCCC1
InChIKey: YOZKFIDLBXLPFF-HIFRSBDPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Activity against Matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 341.45, ALogP 1.36, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(NCCO)C1=O)C2
InChIKey: YVPLEKKFJVTDEX-ZIJMMUQSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 6167 nM (pChEMBL 5.210000038146973)
Descriptors: MW 543.73, ALogP 2.2, HBA 6, HBD 2, PSA 107.02, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)CCCNC1=O
InChIKey: PCNNSTOCKCFRQQ-AXGUWQFGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1502.83
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)CCNC1=O
InChIKey: ATJBGHAJWAUIGB-HUCZMNRHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 1488.8
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)CNC1=O
InChIKey: HVGDKOWJKJGQMG-QUHQWUQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1474.77
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(NCC(=O)O)C1=O)C2
InChIKey: HFVIDAPKPRNJMA-XZYVEEPOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 557.71, ALogP 2.29, HBA 6, HBD 2, PSA 124.09, QED 0.49
Compound (SMILES): c1ccc(CCCCNCCc2ccccc2)cc1
InChIKey: HMGFNEMDDFFJES-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 253.39, ALogP 3.84, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: GBWRFRNRTHKYGC-WMMJVZBNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1605.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SXKHDZYFPQAXJB-FIKYEUOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1588.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: HQGLMUPOASCLOC-GAFYAZJLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1560.83
Compound (SMILES): CC(C)c1cccc2c(-c3ccccc3)cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)nc12
InChIKey: LSGNKLDHMQVTEK-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonistic activity was evaluated in terms of inhibition of Retinoic acid receptor gamma transactivation by ATRA (50 nM); Not detectable
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.52, ALogP 7.39, HBA 2, HBD 2, PSA 65.98, QED 0.3
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: KIMKJXCMBALPEJ-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 329.42, ALogP 2.34, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](NCc3ccccc3)C1=O)C2
InChIKey: JOVKHEYTKHUNSK-YWQDGQPLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 589.8, ALogP 4.41, HBA 5, HBD 1, PSA 86.79, QED 0.48
Compound (SMILES): COC(=O)CNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: HLIODYUQUXQMIR-GHKHIRBOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 571.74, ALogP 2.38, HBA 7, HBD 1, PSA 113.09, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MHZKLGWFMJFBSS-ODMWZFNZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1562.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PCCFTXSJJFHTKK-ONRJLGDDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1492.79
Compound (SMILES): NCCCCNCCCN
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 145.25, ALogP -0.34, HBA 3, HBD 3, PSA 64.07, QED 0.43
Compound (SMILES): Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O
InChIKey: RJURFGZVJUQBHK-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 1255.44
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccccc1
InChIKey: ZYBBRENHAKGOFT-FMZMAZTESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 10.
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 573.76, ALogP 4.08, HBA 7, HBD 3, PSA 144.66, QED 0.2
Compound (SMILES): c1ccc2c(N3CCNCC3)cccc2c1
InChIKey: VNICFCQJUVFULD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 212.3, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): c1ccc2cc(N3CCNCC3)ccc2c1
InChIKey: LWLBVIFUVSUSAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 212.3, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): O=C1CCC(=O)N1
InChIKey: KZNICNPSHKQLFF-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild type Magnetospirillum gryphiswaldense cereblon isoform 4 by Cheng-Prusoff equation analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 99.09, ALogP -0.58, HBA 2, HBD 1, PSA 46.17, QED 0.41
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Blockage of Nicotinic acetylcholine receptor alpha4-beta2 noncompetitively in acute hippocampal slices
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): CN1C(=O)c2ccccc2SSc2ccccc2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N
InChIKey: YITSCMGHJOGUNC-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]-107260 binding to purified GPIIb/IIIa of human platelets
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 601.71, ALogP 1.01, HBA 8, HBD 6, PSA 209.31, QED 0.12
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: JVOGASLNIGJLLS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity towards angiotensin-1 receptor to displace 125I[Sar,Ile] from rabbit brain tissue preparation
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 634.68, ALogP 6.23, HBA 7, HBD 1, PSA 103.06, QED 0.2
Compound (SMILES): COc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: KRVMLPUDAOWOGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity (Ki) to rat cortical membranes at 5-HT1B binding site by using [125 I] ICYP as a radioligand.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 228.29, ALogP 2.55, HBA 2, HBD 2, PSA 37.05, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BDKPVZLOOWYKEV-GIQPFHSMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin in an enzyme inhibition assay.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 492.6, ALogP 2.67, HBA 6, HBD 3, PSA 139.57, QED 0.26
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 2257.5 nM (pChEMBL 5.650000095367432)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): c1nc(CC2CCNCC2)c[nH]1
InChIKey: MCNGUYXRBCIGOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 0.1318 nM (pChEMBL 9.880000114440918)
Descriptors: MW 165.24, ALogP 0.95, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): c1ccc(CCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: JWQSCIOWKPWNLB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 307.48, ALogP 4.96, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: FKVJGSPOLUAUNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 279.43, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DWXCNNUZEBMCMR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of 125I[Sar,Ile] from rabbit aorta membrane Angiotensin II receptor type 1
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 519.53, ALogP 5.29, HBA 7, HBD 1, PSA 94.28, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as PGE2 production using arachidonic acid as substrate preincubated for 15 mins measured after 5 mins by EIA
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: IC50 = 702.1 nM (pChEMBL 6.150000095367432)
Descriptors: MW 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)OC2)cc1
InChIKey: INRQTVDUZFESAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory potency against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 350.34, ALogP 2.84, HBA 4, HBD 0, PSA 60.44, QED 0.8
Compound (SMILES): C[C@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-GDLCADMTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory potency against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibition of cAMP specific phosphodiesterase from porcine coronary arteries
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CC1(O)OC(=O)C(c2cc(F)cc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: KRTQGUUHKYUHLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 380.37, ALogP 2.54, HBA 5, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): Cc1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2)cc1
InChIKey: GXFXMBTYRNXLMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(Cl)cc3)cc2oc1=O
InChIKey: LVUUTOUXLZZNQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 314.77, ALogP 4.64, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: PDBHRMUGMOPNOC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 467.34, ALogP 3.1, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: JMJKKHVSMQBPSU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 453.31, ALogP 2.71, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: QNBCPLWFVGLFHO-CYBMUJFWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.33, ALogP 2.56, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): Cc1c(C)c2ccc(OS(=O)(=O)c3ccccc3)cc2oc1=O
InChIKey: FMWFBKVHLXWFOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.36, ALogP 3.18, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): Cc1c(C)c2ccc(OS(C)(=O)=O)cc2oc1=O
InChIKey: FOFLTCHJLCTGDM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.29, ALogP 1.75, HBA 5, HBD 0, PSA 73.58, QED 0.61
Compound (SMILES): CN1CCc2cc(Br)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: SETZXJXEHHDPBP-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at rat striatal Dopamine receptor D2 using [3H]- piperone radioligand
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 346.22, ALogP 3.61, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl
InChIKey: ABTXGJFUQRCPNH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 235.33, ALogP 1.34, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): NCCNC(=O)c1ccc(Cl)cn1
InChIKey: JZXRLKWWVNUZRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 199.64, ALogP 0.42, HBA 3, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Cc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: ARPIRHYHUOOCNG-SFYZADRCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 245.29, ALogP 0.9, HBA 4, HBD 1, PSA 64.59, QED 0.74
Compound (SMILES): Ic1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: DCQNAFOCXVCDLB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.18, ALogP 3.16, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: RDZZJAYBTFSBNH-BDAKNGLRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.34, ALogP 1.54, HBA 4, HBD 1, PSA 64.59, QED 0.89
Compound (SMILES): CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: RSUVYMGADVXGOU-BUHFOSPRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in human HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.49, ALogP 4.38, HBA 3, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CC(C)CCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: LJFIYGMHKTXCBP-MNOVXSKESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.39, ALogP 2.18, HBA 4, HBD 1, PSA 64.59, QED 0.93
Compound (SMILES): CCCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: DYIUKMSMAJWWAT-NEPJUHHUSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 315.42, ALogP 2.72, HBA 4, HBD 1, PSA 64.59, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: UBHKJRYGKOSQDJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.54, ALogP 3.88, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): COC(=O)CN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: MGZUYPJNZCAWET-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for the inhibition of serine protease plasmin enzyme.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.59, ALogP 2.9, HBA 6, HBD 3, PSA 139.57, QED 0.23
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: OWYXLMBYROZKCG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 535.58, ALogP 2.35, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): CCCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: MDOGBVLWCBWUMC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 495.4, ALogP 3.88, HBA 5, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LVEDGSIMCSQNNX-INIZCTEOSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 21390 nM (pChEMBL 4.670000076293945)
Descriptors: MW 337.3, ALogP 3.17, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SCCS1
InChIKey: JECXXFXYJAQVAH-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 432.7, ALogP 7.61, HBA 4, HBD 1, PSA 29.46, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(Br)cc2C2CCN(C)CC2)cc1
InChIKey: JNFDCDGQVIEXPD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 550.48, ALogP 3.6, HBA 6, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): c1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: WNWALBVQAAIULR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: PKi was measured by Histamine H3 receptor binding assay (N-alpha-MeHA) on rat cerebral cortex.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 216.28, ALogP 2.56, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): CCCCCCC(=O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: QJSPAMOJYVCLHT-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 356.51, ALogP 6.16, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2O)cc1
InChIKey: SHAHPWSYJFYMRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory potency against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): Nc1ncc(Cc2cccc(Br)c2)c(N)n1
InChIKey: OXZQHMIUOCASIG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 279.14, ALogP 1.99, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): COc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: VJSZGADWCZOKOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 230.27, ALogP 1.24, HBA 5, HBD 2, PSA 87.05, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: QROBKDOXPSLZLP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 257.3, ALogP 1.19, HBA 5, HBD 3, PSA 106.92, QED 0.77
Compound (SMILES): NCCc1coc2ccc(C(N)=O)cc12
InChIKey: JLRCCKQYIBQABB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In Vitro Binding affinity againist 5-hydroxytryptamine 2C receptor by displacing [3H]mesulergine from pig cortex
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 204.23, ALogP 1.03, HBA 3, HBD 2, PSA 82.25, QED 0.78
Compound (SMILES): NCCC1COc2ccc(C(N)=O)cc21
InChIKey: YPQJBCKTOCWAQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In Vitro Binding affinity againist 5-hydroxytryptamine 2C receptor by displacing [3H]mesulergine from pig cortex
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 206.24, ALogP 0.61, HBA 3, HBD 2, PSA 78.34, QED 0.76
Compound (SMILES): C#CC(C)Oc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: CSVWGAZPMRHMHB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 467.34, ALogP 3.1, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CN(C)CCc1coc2ccc(C(N)=O)cc12
InChIKey: WMCQQCPVMMLQSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In Vitro Binding affinity againist 5-hydroxytryptamine 2C receptor by displacing [3H]mesulergine from pig cortex
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 232.28, ALogP 1.64, HBA 3, HBD 1, PSA 59.47, QED 0.87
Compound (SMILES): CCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: BRHXKZALFBLRIF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481.37, ALogP 3.49, HBA 5, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: FTJXZACAQRDRNT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 339.45, ALogP 4.74, HBA 2, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
InChIKey: PVDHYBJORRALSQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin was determined
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.49, ALogP 1.81, HBA 7, HBD 3, PSA 114.93, QED 0.53
Compound (SMILES): C[C@H]1NCC[C@@H]1c1c[nH]cn1
InChIKey: FLOJCNYYPGNYBP-RQJHMYQMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]N-alpha-methylhistamine binding to guinea pig brain Histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 151.21, ALogP 0.88, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(Br)cc2C2CCN(C)CC2)cc1
InChIKey: ZLSOXSXSNCNKSX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 512.43, ALogP 3.21, HBA 6, HBD 2, PSA 99.18, QED 0.46
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccccc1
InChIKey: JGKFWCXVYCDKDU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus polymerase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 192.17, ALogP 0.91, HBA 3, HBD 1, PSA 71.44, QED 0.44
Compound (SMILES): NCCCCCc1c[nH]cn1
InChIKey: MZCJWLAXZRFUPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 153.23, ALogP 1.08, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): N=C(N)SCCCc1c[nH]cn1
InChIKey: QJUVWGBVEFRHCN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 184.27, ALogP 0.97, HBA 3, HBD 3, PSA 78.55, QED 0.37
Compound (SMILES): N=C(N)SCCc1c[nH]cn1
InChIKey: PEHSVUKQDJULKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 170.24, ALogP 0.58, HBA 3, HBD 3, PSA 78.55, QED 0.46
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29