lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)NC(C)C(=O)NO)cc1OC1CCCC1
InChIKey: GACGDQDYWVSBEL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human Phosphodiesterase 4B
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 322.36, ALogP 1.64, HBA 5, HBD 3, PSA 96.89, QED 0.55
Compound (SMILES): CN(C(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: YEDBSESWZXGQAJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 629.78, ALogP 6.87, HBA 4, HBD 1, PSA 86.79, QED 0.2
Compound (SMILES): C[C@H](NC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)c1ccccc1
InChIKey: PSUDCTAAYXAZSG-SANMLTNESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 615.76, ALogP 7.05, HBA 4, HBD 2, PSA 95.58, QED 0.21
Compound (SMILES): C/C(=N\N=C(\N)S)c1cccc(Br)c1
InChIKey: WJQYKRIBWNZUHM-WUXMJOGZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain from Trypanosoma cruzi
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 272.17, ALogP 2.42, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): Cc1nc(O)n(C2CCN(Cc3ccccc3)CC2)c1-c1ccccc1
InChIKey: ONVAFCPNRHAADQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 stably expressed in HEK393 cell lines
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 347.46, ALogP 4.4, HBA 4, HBD 1, PSA 41.29, QED 0.76
Compound (SMILES): NC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: ANUWWIQYOYPMTQ-VIZOYTHASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.68, ALogP 2.6, HBA 3, HBD 2, PSA 80.62, QED 0.66
Compound (SMILES): N/C(S)=N/N=C/c1cccc(Br)c1
InChIKey: FGGWIXJNLRDBPW-VZUCSPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.14, ALogP 2.03, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIKey: KIKWDDIOTKEEMS-AREMUKBSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 550.59, ALogP 4.01, HBA 5, HBD 2, PSA 112.26, QED 0.51
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(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1CCCN1C(=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(N)=O
InChIKey: VZFYSSABILOIGC-IQGCOZKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards cloned human Opioid receptor mu 1 in CHO cell membranes.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1401.73
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: NEDZZCNAWAJSNV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 567.71, ALogP 6.09, HBA 4, HBD 2, PSA 95.58, QED 0.31
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: YDEUXSDMLVTWAP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 567.71, ALogP 6.09, HBA 4, HBD 2, PSA 95.58, QED 0.25
Compound (SMILES): O=C(NCCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: SUPSIBIAKFFGJM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 615.76, ALogP 6.53, HBA 4, HBD 2, PSA 95.58, QED 0.21
Compound (SMILES): O=C(NCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: RSQUCGOTNBPZPO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 601.73, ALogP 6.49, HBA 4, HBD 2, PSA 95.58, QED 0.22
Compound (SMILES): O=C(CCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: NUCNJYCZNTUPLB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 600.74, ALogP 6.74, HBA 4, HBD 1, PSA 83.55, QED 0.21
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)OCc1ccccc1
InChIKey: CSZADZYBWYEVEJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 602.71, ALogP 6.91, HBA 5, HBD 1, PSA 92.78, QED 0.22
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-VGOFMYFVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIKey: PPRGGQATMMRENB-RUZDIDTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 525.58, ALogP 4.14, HBA 4, HBD 2, PSA 88.47, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1ccccc1
InChIKey: RWCCWEUUXYIKHB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 182.22, ALogP 2.92, HBA 1, HBD 0, PSA 17.07, QED 0.65
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
InChIKey: HAWSQZCWOQZXHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): COc1ccc(C2=NOC(C)(C(=O)NO)C2)cc1OC1CCCC1
InChIKey: SKSQSCQKTAQENI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human Phosphodiesterase 4B
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.37, ALogP 2.41, HBA 6, HBD 2, PSA 89.38, QED 0.64
Compound (SMILES): CC/C(=N\N=C(/S)Nc1ccc(C(F)(F)F)cc1)c1cccc(Br)c1
InChIKey: QNFDDBVENTZDKA-HZHRSRAPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.29, ALogP 5.98, HBA 2, HBD 2, PSA 36.75, QED 0.27
Compound (SMILES): CN1C=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC1=O
InChIKey: YKHANSHTGFUQLD-RUZDIDTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 536.56, ALogP 3.62, HBA 5, HBD 2, PSA 112.26, QED 0.53
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(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=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(N)=O
InChIKey: VZFYSSABILOIGC-LKYFVMGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards cloned human Opioid receptor mu 1 in CHO cell membranes.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1401.73
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CSCc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIKey: QQUXZUFSDIOIFJ-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against LTB4 receptors in human PMNs
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 563.72, ALogP 7.28, HBA 6, HBD 2, PSA 105.95, QED 0.12
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)C(F)(F)F
InChIKey: SOJGXPSMVNTNQL-MDZDMXLPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 334.47, ALogP 7.16, HBA 1, HBD 0, PSA 17.07, QED 0.23
Compound (SMILES): CN(CCc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: LBGFGHRPRLDYOY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 629.78, ALogP 6.87, HBA 4, HBD 1, PSA 86.79, QED 0.2
Compound (SMILES): O=C1c2ccccc2CCc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N(Cc2ccccc2)C(=O)NCCc2ccccc2)cc1
InChIKey: IHKNFGXCCSVZPN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 705.88, ALogP 8.44, HBA 4, HBD 1, PSA 86.79, QED 0.16
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NO)cc1OC1CCCC1
InChIKey: LPBBOFAPPVCKTQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human Phosphodiesterase 4B
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 308.33, ALogP 1.25, HBA 5, HBD 3, PSA 96.89, QED 0.54
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(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=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(N)=O
InChIKey: FWFMDUHCMOVSLZ-IQGCOZKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards cloned human Opioid receptor mu 1 in CHO cell membranes.
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1401.73
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(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=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(N)=O
InChIKey: FWFMDUHCMOVSLZ-LKYFVMGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1401.73
Compound (SMILES): CN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)cc2c(OCc3ccccc3)cccc12
InChIKey: VPJQGXIZXVPFOC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Concentration inhibiting the binding of [3H]LTB4 to human whole cell neutrophils
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 453.54, ALogP 5.36, HBA 3, HBD 1, PSA 66.84, QED 0.37
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)F
InChIKey: SOJGXPSMVNTNQL-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.47, ALogP 7.16, HBA 1, HBD 0, PSA 17.07, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: UZNZSHZCPVUVMW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 587.7, ALogP 6.81, HBA 4, HBD 2, PSA 95.58, QED 0.23
Compound (SMILES): CO[C@](C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)(c1ccccc1)C(F)(F)F
InChIKey: UYLHHOUQHGFIQB-QNGWXLTQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 684.74, ALogP 7.21, HBA 5, HBD 1, PSA 92.78, QED 0.19
Compound (SMILES): O=C(COc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: XLPHMPFOWMMWTL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 602.71, ALogP 6.18, HBA 5, HBD 1, PSA 92.78, QED 0.23
Compound (SMILES): O=C(NCCCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: ZCOHPOWCSRHBRU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 629.78, ALogP 6.92, HBA 4, HBD 2, PSA 95.58, QED 0.17
Compound (SMILES): Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIKey: WUZYKBABMWJHDL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory concentration against histamine H1 receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 415.97, ALogP 5.63, HBA 3, HBD 0, PSA 29.02, QED 0.54
Compound (SMILES): CN1C=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC1=O
InChIKey: LKCYPDONQAJLQQ-RUZDIDTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.55, ALogP 3.94, HBA 4, HBD 2, PSA 88.47, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: LDOMQLRRVXHPAY-OQWFDSDDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1133.28
Compound (SMILES): CCc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: WTYNOFOXDOHJBE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 stably expressed in HEK393 cell lines
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.49, ALogP 4.66, HBA 4, HBD 1, PSA 41.29, QED 0.72
Compound (SMILES): Cn1c(-c2ccccc2)cn(C2CCN(Cc3ccccc3)CC2)c1=O
InChIKey: MXJQVJALKSFQKU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 stably expressed in HEK393 cell lines
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.46, ALogP 3.69, HBA 4, HBD 0, PSA 30.17, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CCCN1C(=O)C2NC(C3CCCC3)NC2N(CCCOC(=O)CBr)C1=O
InChIKey: CVNUUCOUXOZJMS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Specific binding of [3H]CPX to the A1-adenosine receptor
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 445.36, ALogP 1.39, HBA 6, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: LDOMQLRRVXHPAY-LUCVQRGBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 1133.28
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: WUGMRIBZSVSJNP-UFBFGSQYSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Activation of human PEPT1 expressed in MDCK cells
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 275.31, ALogP 0.63, HBA 3, HBD 4, PSA 108.21, QED 0.64
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NCP(=O)(O)O
InChIKey: LXMRJGDZPNJAFZ-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.44, ALogP 1.52, HBA 5, HBD 6, PSA 164.64, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(CCNC(=O)c3ccc(S(=O)(=O)F)cc3)[nH]c2n(CCC)c1=O
InChIKey: PZMBKGJZSFEIOM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Specific binding of [3H]CPX to the A1-adenosine receptor
Measurement: Kd = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 465.51, ALogP 1.34, HBA 8, HBD 2, PSA 135.92, QED 0.46
Compound (SMILES): CCCCOC[C@H]1CC=CC[C@H]1COCCCC(=O)C(F)(F)F
InChIKey: KFBUHNDQDVQDGC-CABCVRRESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 336.39, ALogP 4.31, HBA 3, HBD 0, PSA 35.53, QED 0.42
Compound (SMILES): CCCCCCCCc1ccccc1CCCCCCCC(=O)C(F)(F)F
InChIKey: GGQGQIHOOFIOBZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.53, ALogP 7.6, HBA 1, HBD 0, PSA 17.07, QED 0.28
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(C)=O
InChIKey: BCGHKURMNAHJEA-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 280.5, ALogP 6.61, HBA 1, HBD 0, PSA 17.07, QED 0.24
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(OC(=O)CBr)C3)[nH]c2n(CCC)c1=O
InChIKey: DHSWQSKKSQHZGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Specific binding of [3H]CPX to the A1-adenosine receptor
Measurement: Kd = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 441.33, ALogP 2.28, HBA 7, HBD 1, PSA 98.98, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCCNCCCCN)C(=O)O
InChIKey: QOMWTFAFMDSEDH-ULQDDVLXSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 459.59, ALogP -0.22, HBA 7, HBD 7, PSA 196.87, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: YBJFLDODKPSJPR-AVGNSLFASA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 388.47, ALogP -0.59, HBA 6, HBD 6, PSA 184.84, QED 0.21
Compound (SMILES): CCc1cc2cc3ccccc3cc2cc1CC(=O)C(F)(F)F
InChIKey: YKLGSCNKMMTEHW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.32, ALogP 5.23, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCCNCCCN)C(=O)O
InChIKey: YFFPGILLFURGLT-JYJNAYRXSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 445.56, ALogP -0.61, HBA 7, HBD 7, PSA 196.87, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCN)C(=O)O
InChIKey: NZQGXDSCMFIXES-SRVKXCTJSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP -0.98, HBA 6, HBD 6, PSA 184.84, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: AUIUPLGGDKKRNX-SRVKXCTJSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 416.48, ALogP -1.67, HBA 6, HBD 7, PSA 223.22, QED 0.1
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CNNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: ABGHTQVGZLITLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 409.7, ALogP 4.67, HBA 4, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: XGGONOBOZIOZOA-GUBZILKMSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.37, ALogP -1.73, HBA 6, HBD 6, PSA 179.05, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCN)C(=O)O
InChIKey: APCWUTMJBRRZIT-DCAQKATOSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 360.41, ALogP -1.37, HBA 6, HBD 6, PSA 184.84, QED 0.25
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1c(C(=O)NO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MCHQWZGOSNWJTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 396.66, ALogP 4.93, HBA 4, HBD 2, PSA 67.15, QED 0.49
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccn3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: LUQNTQZWQQXMQY-OZXSUGGESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 562.48, ALogP 4.41, HBA 5, HBD 2, PSA 116.67, QED 0.42
Compound (SMILES): CSc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: SATRONDTGPPWOY-CUBQBAPOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 78.25 nM (pChEMBL 7.110000133514404)
Descriptors: MW 607.58, ALogP 5.74, HBA 5, HBD 2, PSA 103.78, QED 0.3
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Cl)s1
InChIKey: APCFEGJUKJTYCB-ONNFQVAWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 233.75, ALogP 2.37, HBA 3, HBD 2, PSA 50.74, QED 0.35
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3c(O)cccc3O)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: OYRUZFJXLJQJNA-IDISGSTGSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 669.9 nM (pChEMBL 6.170000076293945)
Descriptors: MW 593.49, ALogP 4.43, HBA 6, HBD 4, PSA 144.24, QED 0.3
Compound (SMILES): COc1cccc(C#N)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: UKDPVOZZLJCIKT-OUTSHDOLSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 616.52, ALogP 4.9, HBA 6, HBD 2, PSA 136.8, QED 0.35
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1-2
InChIKey: JUXYQVLOCMVIJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for binding affinity against Dopamine receptor D2 subtype from primate
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.44, ALogP 5.97, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): CCCCOC[C@@H]1CC=CC[C@H]1COCCCC(=O)C(F)(F)F
InChIKey: KFBUHNDQDVQDGC-GJZGRUSLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 336.39, ALogP 4.31, HBA 3, HBD 0, PSA 35.53, QED 0.42
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Cl)c(Cl)c1
InChIKey: WLYQLQVFJXFMJD-WLRTZDKTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 262.17, ALogP 2.96, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): N/C(S)=N/N=C/c1ccc(Cl)c(Cl)c1
InChIKey: OMVGKAWQTXZISA-UUILKARUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed as reduction in 7-amino-4-methylcoumarin release incubated for 20 mins folllowed by Z-FR-AMC substrate addition and measured up to 45 mins by fluorometric assay
Measurement: IC50 = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 248.14, ALogP 2.57, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): O=C(CCCCCc1ccccc1)C(F)(F)F
InChIKey: OYIOJJUJKLHWGM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 244.26, ALogP 3.92, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): O=C(CCCCCCc1ccccc1)C(F)(F)F
InChIKey: LKXJGCHERZYPOU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 258.28, ALogP 4.31, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): O=C(CCCCCCCc1ccccc1)C(F)(F)F
InChIKey: BAGRIDDIIFOCBK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 272.31, ALogP 4.7, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CN1C=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)NC1=O
InChIKey: LDXAPIWITLZXNM-DEOSSOPVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 511.55, ALogP 3.75, HBA 4, HBD 2, PSA 88.47, QED 0.55
Compound (SMILES): CCCCCCc1ccccc1CCCCCC(=O)C(F)(F)F
InChIKey: ZISUMJOTBUBQRY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 328.42, ALogP 6.04, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: MYUYYJFZKXHBBD-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 469.54, ALogP 3.37, HBA 4, HBD 3, PSA 86.36, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3S(C)(=O)=O)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZNLSNWBYZFYQKK-CUBQBAPOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 639.58, ALogP 4.42, HBA 6, HBD 2, PSA 137.92, QED 0.35
Compound (SMILES): CCCCCC(=O)C(F)(F)F
InChIKey: IEERMGHTUVPIFB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 168.16, ALogP 2.7, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CCCCCCC(=O)C(F)(F)F
InChIKey: DPXNESFWZZBKJM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 182.19, ALogP 3.09, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): CCCCCCCC(=O)C(F)(F)F
InChIKey: NDQOKFMZSIKVBG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 196.21, ALogP 3.48, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): C#CCN(N)Cc1ccccc1
InChIKey: FHZQYWSEDKFBLY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro ability to inhibit Monoamine oxidase B activity in rat whole brain in vitro
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 160.22, ALogP 1, HBA 2, HBD 1, PSA 29.26, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ZMEBUTVJAGSXAU-RRDHAXPNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1037.19
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: FKGMYQLIIAUAEG-WAYDFHHGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 981.08, ALogP -0.48, HBA 11, HBD 14, PSA 391.43, QED 0.02
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
InChIKey: FAIJOLLBIRKGMK-YNYTUOIJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1009.16
Compound (SMILES): NCCCCCCCCc1c[nH]cn1
InChIKey: IXZDLPYKIIELLK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Tested in vitro for antagonist activity against H3 receptor of guinea pig jejunum.
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 195.31, ALogP 2.25, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): NCCCCCCc1c[nH]cn1
InChIKey: QDMPFGBUXBHFTH-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 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 167.26, ALogP 1.47, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): CCCCCCCCCC(=O)C(F)(F)F
InChIKey: ZKJPGCCWKBTIBE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 224.27, ALogP 4.26, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): O=C(O)c1ccc(O)cc1O
InChIKey: UIAFKZKHHVMJGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): CC/C(=N\N=C(\N)S)c1cccc(Cl)c1
InChIKey: MKKISLULTIRJOZ-UKTHLTGXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed as reduction in 7-amino-4-methylcoumarin release incubated for 20 mins folllowed by Z-FR-AMC substrate addition and measured up to 45 mins by fluorometric assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 241.75, ALogP 2.7, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(c2ccnc(CO)n2)CC1
InChIKey: XDTHNROWHAAVPJ-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for inhibitory activity against human sorbitol dehydrogenase (SDH)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.37, ALogP -1.1, HBA 6, HBD 1, PSA 89.87, QED 0.76
Compound (SMILES): CCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: QRZDLEJRUISZCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 464.82, ALogP 7.12, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): Cc1c(C(=O)NN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JTJORYHEPQPVJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.68, ALogP 4.41, HBA 4, HBD 2, PSA 72.94, QED 0.39
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)N(C)C(=O)N1C
InChIKey: JNWYRENLYPYLET-SANMLTNESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 514.59, ALogP 4.8, HBA 3, HBD 1, PSA 55.89, QED 0.54
Compound (SMILES): CC/C(=N\N=C(\N)S)c1ccc(Cl)c(Cl)c1
InChIKey: RVTBBZNNLYWUCX-NTEUORMPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed as reduction in 7-amino-4-methylcoumarin release incubated for 20 mins folllowed by Z-FR-AMC substrate addition and measured up to 45 mins by fluorometric assay
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 276.19, ALogP 3.35, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): NCCCc1c[nH]cn1
InChIKey: IHDFTEVCMVTMSP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): CC/C(=N\N=C(\N)S)c1ccccc1
InChIKey: GACGSIKNWJRYHP-FMIVXFBMSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells using L-DOPA as substrate preincubated for 72 hrs followed by substrate addition and measured after 30 mins
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 207.3, ALogP 2.05, HBA 2, HBD 2, PSA 50.74, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2Cl)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: BQYLCESBRUFPJL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): CN1CCC[C@H]1c1cc2ncccc2o1
InChIKey: BJFLPKJLIFUESE-JTQLQIEISA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Tested for functional activity against alpha-1 neuronal nicotinic acetylcholine receptor(nAChR) expressed in TE671 cells using isotopic rubidium efflux assay.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP 2.59, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(CCNC(=O)c3cccc(S(=O)(=O)F)c3)[nH]c2n(CCC)c1=O
InChIKey: QNIVOVVBDSGOEM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Specific binding of [3H]CPX to the A1-adenosine receptor
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.51, ALogP 1.34, HBA 8, HBD 2, PSA 135.92, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(CNC(=O)c3cccc(S(=O)(=O)F)c3)[nH]c2n(CCC)c1=O
InChIKey: VDVSSKIIVMPSPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Specific binding of [3H]CPX to the A1-adenosine receptor
Measurement: Kd = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 451.48, ALogP 1.29, HBA 8, HBD 2, PSA 135.92, QED 0.5
Compound (SMILES): Cc1c(-c2ccc(F)cc2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: OLUIVMRSUSSFJF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 stably expressed in HEK393 cell lines
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 365.45, ALogP 4.54, HBA 4, HBD 1, PSA 41.29, QED 0.74
Compound (SMILES): Oc1nc(-c2ccccc2)cn1C1CCN(Cc2ccccc2)CC1
InChIKey: ULAAUNIOEAKYBR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 stably expressed in HEK393 cell lines
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.44, ALogP 4.09, HBA 4, HBD 1, PSA 41.29, QED 0.78
Compound (SMILES): C#CCN(N)C/C=C/c1ccccc1
InChIKey: TWLCPZOKHROBDM-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro ability to inhibit Monoamine oxidase B activity in rat whole brain in vitro
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 186.26, ALogP 1.51, HBA 2, HBD 1, PSA 29.26, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc(O)n(C3CCN(Cc4ccccc4)CC3)c2C)cc1
InChIKey: VYIBPAZWROJPIT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 361.49, ALogP 4.71, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(O)n(C3CCN(Cc4ccccc4)CC3)c2C)cc1
InChIKey: JSOOBIHCFROWDG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 377.49, ALogP 4.41, HBA 5, HBD 1, PSA 50.52, QED 0.72
Compound (SMILES): Cc1c(C(=O)NC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CSFJAMJQXZFBLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 422.74, ALogP 5.95, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc(NC(=O)c3cccc(S(=O)(=O)F)c3)[nH]c2n(CCC)c1=O
InChIKey: ZPVVBXADJGZUBV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Specific binding of [3H]CPX to the A1-adenosine receptor
Measurement: Kd = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 437.45, ALogP 1.62, HBA 8, HBD 2, PSA 135.92, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(NC(=O)CBr)[nH]c2n(CCC)c1=O
InChIKey: FBEOSWGQTJLNDR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Specific binding of [3H]CPX to the A1-adenosine receptor
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 372.22, ALogP 1.04, HBA 6, HBD 2, PSA 101.78, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: BCSKTPXLEUWETE-PNIVNVQDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 931.08, ALogP 1.13, HBA 11, HBD 11, PSA 311.24, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: NLKUJNGEGZDXGO-XVKPBYJWSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Activation of human PEPT1 expressed in MDCK cells
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP -0.15, HBA 4, HBD 4, PSA 112.65, QED 0.58