lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)NO)C(C)(C)C
InChIKey: UJIGCQOQCBITTE-IXDOHACOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 539.48, ALogP 2.08, HBA 6, HBD 5, PSA 153.7, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(C)(=O)=O)C(=O)NO)C(C)(C)C
InChIKey: BQRRWAFUKIMCCQ-GRYCIOLGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.52, ALogP -0.65, HBA 6, HBD 5, PSA 153.7, QED 0.25
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\CCCC(=O)O)C[C@H]2C[C@H]1O
InChIKey: XZFRIPGNUQRGPI-WLPVIMDJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.5, ALogP 4.07, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HECJDRZLPLNMAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 505.54, ALogP 5.05, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CN1CCN(c2ccccc2)CC1
InChIKey: RDQVQURVQZZGLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.53, ALogP 4.01, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NO)C(C)(C)C
InChIKey: XWRQKKZZTBPBOK-IXDOHACOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.59, ALogP 0.78, HBA 6, HBD 5, PSA 153.7, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCCc1ccc2sc(C)nc2c1)C(=O)NO)C(C)(C)C
InChIKey: DYPGYXPORHVYHH-JRGCBEDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 506.67, ALogP 2.98, HBA 7, HBD 4, PSA 129.65, QED 0.27
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)NCCCNC(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: WKSNOTTUESOCSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 506.61, ALogP 1.73, HBA 6, HBD 6, PSA 160.28, QED 0.14
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2C)C(=O)NO)C(C)(C)C
InChIKey: PHLXTQREAVEZFN-JRGCBEDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 553.68, ALogP 0.69, HBA 7, HBD 5, PSA 174.01, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2c(O)ncnc12)C(=O)NO)C(C)(C)C
InChIKey: WOGYYBSXXNJSRS-FHLIZLRMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 538.63, ALogP 0.43, HBA 9, HBD 6, PSA 199.71, QED 0.18
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2nc(C)nc(O)c2c1)C(=O)NO)C(C)(C)C
InChIKey: HVHNWBGVXFRQSU-YZGWKJHDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 503.6, ALogP 1.97, HBA 8, HBD 5, PSA 162.77, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OC)C(=O)NO)C(C)(C)C
InChIKey: AJIRKSAIZYDGMB-GRYCIOLGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.44, ALogP 0.45, HBA 5, HBD 4, PSA 116.76, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NO)C(C)(C)C
InChIKey: PBSIODYTWGDTMB-MCXDLHDFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 496.63, ALogP 1.39, HBA 6, HBD 5, PSA 153.7, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NO)C(C)(C)C
InChIKey: KRYUMKRXIOHIFV-QHAWAJNXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 484.6, ALogP 2.38, HBA 5, HBD 5, PSA 136.63, QED 0.27
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)NO)C(C)(C)C
InChIKey: WCAJZIQDOXGWAG-CEXWTWQISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 527.64, ALogP 0.74, HBA 7, HBD 6, PSA 182.8, QED 0.18
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccn3)CC2)c1
InChIKey: RMGWJLOIEDIFJI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): CCS[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: ZGKUJTYUDXWQCL-FRRDWIJNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 375.54, ALogP 1.55, HBA 5, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCNCC3)cc12
InChIKey: LOMRCCDOEXSAMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 302.38, ALogP 0.48, HBA 4, HBD 3, PSA 83.38, QED 0.75
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: LLGZHXKYLRDRCB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 500.04, ALogP 5.11, HBA 4, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1
InChIKey: NONPAEZYCDCBMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.63, ALogP 4.84, HBA 5, HBD 0, PSA 53.09, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\c2ccccc2C(=O)O)cc1
InChIKey: MVNPHVMFGOKGFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.41, ALogP 2.06, HBA 4, HBD 4, PSA 121.85, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2oc(=O)ccc2c1)C(=O)NO)C(C)(C)C
InChIKey: URGPIZFOCVNKJR-JRGCBEDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 489.57, ALogP 2.12, HBA 7, HBD 4, PSA 146.97, QED 0.23
Compound (SMILES): COc1cccc2c1CCC(CCN1CCN(c3ccccc3)CC1)=C2
InChIKey: CQXXOUAHPSOSEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.49, ALogP 4.24, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1ccc2c(c1)C=C(CCN1CCN(c3ccccc3)CC1)CC2
InChIKey: HMRKDGYERNRWGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 348.49, ALogP 4.24, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CC(C)C(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FUTOZPRYRHXHHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 331.42, ALogP 1.14, HBA 4, HBD 4, PSA 121.85, QED 0.37
Compound (SMILES): COc1cccc2c1CCCC2CCCCN1CCN(c2ccccc2)CC1
InChIKey: BSTCJDNGLCVFKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 378.56, ALogP 5.11, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): COc1cccc2c1C(CCCN1CCN(c3ccccc3)CC1)CCC2
InChIKey: ULGUNJHZINAMQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): OCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: CRSFUCQCELFSBT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 323.44, ALogP 3.11, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cccc2nccnc12)C(=O)NO)C(C)(C)C
InChIKey: VQTLMFHSJXBYBD-LSTHTHJFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 473.57, ALogP 1.96, HBA 7, HBD 4, PSA 142.54, QED 0.31
Compound (SMILES): CCOC(=O)CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: BFYFCBBJFMGJDA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 379.5, ALogP 4.07, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): N#CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: LDLSIQAJNCKDBV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 332.45, ALogP 4.03, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): COc1cccc2c1CCC/C2=C\CCN1CCN(c2ccccc2)CC1
InChIKey: VKOJWPSHQQXTMQ-AWQFTUOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3cccc(COc4ccc5[nH]cc(CCN)c5c4)c3)cc12
InChIKey: IXZIKHGSPUFXTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 454.57, ALogP 4.81, HBA 4, HBD 4, PSA 102.08, QED 0.24
Compound (SMILES): N#CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: KQVOKKPXXIWBKQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.42, ALogP 3.64, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCCCOc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: KKDGSWZZEGKXRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 434.58, ALogP 4.67, HBA 4, HBD 4, PSA 102.08, QED 0.23
Compound (SMILES): CCOC(=O)C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: QLYZEQUNVZDFRM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 365.47, ALogP 3.68, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCCCNS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)NCCCCCCOc5ccc6[nH]cc(CCN)c6c5)cc4)cc3)cc12
InChIKey: GEUIMYGOMQGWKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 829.1, ALogP 7.15, HBA 8, HBD 6, PSA 194.42, QED 0.03
Compound (SMILES): S=C(NCc1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: ZWPFOQMPRQZAOR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)
UniProt: A0QNE0
Assay: Inhibition of Mycobacterium smegmatis 155 6His-tagged DNA gyrase B catalytic domain ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as inorganic phosphate release after 120 mins in presence of ATP by malachite green dye based assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 396.95, ALogP 4.08, HBA 3, HBD 1, PSA 31.4, QED 0.67
Compound (SMILES): NCCc1c[nH]c2ccc(OCCNC(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: RMBLRCQXPCPHMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 435.53, ALogP 2.23, HBA 5, HBD 5, PSA 131.18, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1
InChIKey: FGEIPEJHLJEOQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 495.62, ALogP 4.47, HBA 5, HBD 0, PSA 53.09, QED 0.34
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: UWCMIDIOYALUAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 519.57, ALogP 5.09, HBA 4, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: XPGQLDMKJHVVMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 465.6, ALogP 4.46, HBA 4, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): OCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: SKIRPYNHEMTYOI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.44, ALogP 3.63, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
InChIKey: BNMIOTKQNUSAEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 518.62, ALogP 1.78, HBA 6, HBD 4, PSA 142.7, QED 0.25
Compound (SMILES): N/C(=N\O)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIKey: KDICUCDVBDXDPZ-RPBOFIJWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of thrombin was determined
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 570.72, ALogP 1.24, HBA 6, HBD 4, PSA 157.43, QED 0.14
Compound (SMILES): CC(/N=C(/S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: SSAWUSNORQCOED-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.54, ALogP 1.23, HBA 5, HBD 5, PSA 150.95, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NC(Cc2c[nH]cn2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: XNOCKRPGZKAOEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.61, ALogP 1.18, HBA 6, HBD 6, PSA 179.63, QED 0.13
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: GFZZPPRJKLLBCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.54, ALogP 4.19, HBA 4, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccccn1
InChIKey: VZJMIYLTPATHJF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  39624 nM (pChEMBL 4.4019999504089355)
Descriptors: MW 325.38, ALogP 4.13, HBA 4, HBD 2, PSA 74.55, QED 0.44
Compound (SMILES): c1ccc(N2CCN(Cc3ccn(-c4ccccc4)c3)CC2)cc1
InChIKey: NJUJKEDBUFPIDQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52703
Assay: Displacement of [3H]-YM 09151 from african monkey Dopamine receptor D3
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 317.44, ALogP 3.8, HBA 3, HBD 0, PSA 11.41, QED 0.72
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HRFPUBXGMCAEFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 517.55, ALogP 5.07, HBA 4, HBD 0, PSA 43.86, QED 0.28
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccn(Cc2ccccc2)c1
InChIKey: GJYDUMPZXNVODS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 271.27, ALogP 1.76, HBA 4, HBD 1, PSA 76.37, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O
InChIKey: DDXXGVQDTXIWMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.38, ALogP 3.29, HBA 4, HBD 1, PSA 80.67, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NC(Cc2c[nH]cn2)C(=O)NCC(=O)O)cc1
InChIKey: NMAZHZSPSGSCEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 426.48, ALogP -0.43, HBA 6, HBD 6, PSA 179.63, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1cccc(C(C)(C)C#N)c1)C(=O)NO)C(C)(C)C
InChIKey: QDIXPUMJVOLKDW-HSALFYBXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 490.67, ALogP 3.39, HBA 6, HBD 4, PSA 131.32, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](SCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: YAWCEEHWRJZVNM-HLAWJBBLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 488.65, ALogP 3.28, HBA 6, HBD 4, PSA 120.42, QED 0.3
Compound (SMILES): C/C(=C\c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-JLHYYAGUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro binding affinity for Retinoid X receptor RXR alpha
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Cc2ccc(Cl)cc2)c1
InChIKey: AQMCKLUWKCGSIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.74, ALogP 3.16, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CC(=O)O)C(=O)O)cc1
InChIKey: ZHNZTZWWAQWWTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 347.37, ALogP -0.04, HBA 5, HBD 5, PSA 159.15, QED 0.27
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: IARLQHYKUDROPT-GDNFTRMYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: In vitro transactivation of rat Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 416.52, ALogP 5.87, HBA 3, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(F)cc1Cl)C(=O)NO)C(C)(C)C
InChIKey: LWBGYDKYPZYFIZ-XOKHGSTOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 476.01, ALogP 3.38, HBA 5, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: NHCDZDYMLCAHIV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: In vitro binding affinity for Retinoid X receptor RXR gamma
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 299.37, ALogP 4.39, HBA 3, HBD 1, PSA 63.33, QED 0.89
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Cc2ccccc2F)c1
InChIKey: LORKTBWHCFDMKQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.29, ALogP 2.64, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCNC2=Nc3ccccc3OC2)CC1
InChIKey: CLSKBBHRGMBREO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity was measured at the cloned human Dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.46, ALogP 2.53, HBA 6, HBD 1, PSA 49.33, QED 0.88
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: JEAQLWJWPZGRJC-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  26600 nM (pChEMBL 4.574999809265137)
Descriptors: MW 484, ALogP 4.7, HBA 4, HBD 0, PSA 43.86, QED 0.31
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(c2ccccc2)CC1
InChIKey: DSXRNFYZQWFLRJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.54, ALogP 4.03, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C(=N)N)CC1
InChIKey: UCVAQBJLJIKTFJ-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive kinetic for human alpha thrombin inhibition Ki was determined
Measurement: Ki = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 478.62, ALogP -0.14, HBA 5, HBD 4, PSA 148.69, QED 0.3
Compound (SMILES): O=C(O)C(=O)CC(=O)c1csc(Cc2ccccc2)c1
InChIKey: UNYJQUQOXZDVQY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 288.32, ALogP 2.57, HBA 4, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): NCCc1c[nH]c2ccc(OCCOc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: SFOKJRGOEMIKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 378.48, ALogP 3.11, HBA 4, HBD 4, PSA 102.08, QED 0.34
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3ccc(COc4ccc5[nH]cc(CCN)c5c4)cc3)cc12
InChIKey: IFTLFEAARDEHJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 454.57, ALogP 4.81, HBA 4, HBD 4, PSA 102.08, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1CCN(c2ccccc2)CC1
InChIKey: IDTGHVXTQYWTPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: YXACXWLALINXQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.35
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: SLHOTSULTKLUPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 469.56, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1
InChIKey: DXJGVJWQCJZBOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 467.57, ALogP 4.04, HBA 5, HBD 0, PSA 53.09, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)NC2CCc3c(cccc3OC)C2)CC1
InChIKey: KLUQJNMZPFJSGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2 by [3H]spiroperidol displacement.
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 423.56, ALogP 2.89, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(NC(=O)c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HHESVMJOGBBVKM-BJSJXSMNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 704.54, ALogP 8.62, HBA 5, HBD 1, PSA 63.16, QED 0.12
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2ccccc12
InChIKey: ZZLQHXCRRMUGQJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in E. coli. In each case, a discontinuous radiometric assay may be used to monitor the inhibition of progesterone reduction (20-ketosteroid reduction) catalyzed by AKR1C1, the inhibition of Δ4-AD reduction (17-ketosteroid reduction) catalyzed by AKR1C3, and the inhibition of 5α-DHT reduction (3-ketosteroid reduction) catalyzed by AKR1C2 and AKR1C4 (by measuring the formation of 20α-hydroxyprogesterone, testosterone or 3α-androstanediol by radiochromatography). Secondary screens of the compounds of interest include: (a) a full-screen against all nine human recombinant AKR enzymes to ensure there are no-intended off-target effects (in this context AKR1B10 (retinal reductase; SEQ ID NO:5) has been shown to be potently inhibited by N-phenylanthranilates) (Endo et al., 2010, Biol. Pharm. Bull. 33:886-90); (b) a screen against COX-1 and COX-2 to reaffirm that compounds do not act as NSAIDs; and (c) an expanded screen against other nuclear receptors (especially other steroid hormone receptors).
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CCS(=O)(=O)Nc1cc2c(cc1Sc1ccc(F)cc1F)C(=O)CC2
InChIKey: CJBZZVYTXKNPNY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.44, ALogP 4.01, HBA 4, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): CCC(C)C(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: IMTGUGLNCFNYNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.45, ALogP 1.53, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: CCYRVZGWDNSBAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 394.56, ALogP 4.73, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): NCCc1c[nH]c2ccc(OCCNC(=O)NCCOc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: XUSDUSKCHYLHLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 464.57, ALogP 2.41, HBA 5, HBD 6, PSA 143.21, QED 0.18
Compound (SMILES): NCCc1c[nH]c2ccc(OCCN3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
InChIKey: GFOYUJCBRJCYDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 504.64, ALogP 2.25, HBA 6, HBD 4, PSA 125.63, QED 0.25
Compound (SMILES): NCCc1c[nH]c2ccc(OCCN3CCN(CCOc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
InChIKey: AIESARVMTCGTRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 490.65, ALogP 2.73, HBA 6, HBD 4, PSA 108.56, QED 0.24
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AMLJFTMENZUCBN-ALYHAIMFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Intracellular cAMP accumulation in human Melanocortin 3 receptor functional assay.
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1604.89
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-JAKOWJIMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Intracellular cAMP accumulation in human Melanocortin 3 receptor functional assay.
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1640.97
Compound (SMILES): COC(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@](C)(C(C)=O)C1
InChIKey: YTFBNFMILWHYAP-UWJYYQICSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 isolated from human trachea
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 375.47, ALogP 3.78, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): Cn1ccc2ccc3c(c21)CCN3C(=O)Nc1cccnc1
InChIKey: ZUEXCNNTRZSCLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Oc1ccc(F)cc1F)C(=O)CC2
InChIKey: CXJONBHNIJFARE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.35, ALogP 3.26, HBA 4, HBD 1, PSA 72.47, QED 0.92
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cc1ccc(F)cc1F)C(=O)CC2
InChIKey: UBHILSKDYRUXLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 351.37, ALogP 3.06, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOCc1ccccc1)[C@H](OCc1ccc2c(cnc(=O)n2C)c1)C(=O)NO)C(C)(C)C
InChIKey: VOXBFNGVFFRNIE-FXVJXKIMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 609.72, ALogP 2.6, HBA 9, HBD 4, PSA 160.88, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2c[nH]cn2)cc1
InChIKey: RJDIAVCIEGETQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 325.42, ALogP 1, HBA 4, HBD 4, PSA 113.23, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccc2)cc1
InChIKey: WIAKAMSWLJQWOR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7056 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.45, ALogP 2.27, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HPIJZAVGIHKGTA-MAUKXSAKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.59, ALogP 0.23, HBA 8, HBD 2, PSA 133.32, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HZELUBQHAZKZKC-SWLSCSKDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 433.51, ALogP -0.94, HBA 8, HBD 2, PSA 133.32, QED 0.45
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCOCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MTGNBEKVSCTMSE-OXJNMPFZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.51, ALogP 1.45, HBA 7, HBD 2, PSA 108.41, QED 0.51
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)Nc3ccc(NC(=O)COc4ccc5[nH]cc(CCN)c5c4)cc3)cc12
InChIKey: DGISRQRHSYAYQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 540.62, ALogP 3.69, HBA 6, HBD 6, PSA 160.28, QED 0.14
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccc(C#C/C=C/COc3ccc(C[C@H](OCC)C(=O)O)cc3)cc2)cc1)C(=O)O
InChIKey: PPRHTQAPLDSYQI-TXCJTKGJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: In vitro transactivation of rat Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 622.71, ALogP 5.72, HBA 6, HBD 2, PSA 111.52, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2ccccc2c1)C(=O)NO)C(C)(C)C
InChIKey: QWPOEQKVJCDSNI-BHIFYINESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 471.6, ALogP 3.17, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cccc2ccccc12)C(=O)NO)C(C)(C)C
InChIKey: HYZDDIKREGIJCH-BHIFYINESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 471.6, ALogP 3.17, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): CC(C)CC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FCIOTDXBRZKMDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 345.45, ALogP 1.53, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccn(-c3ccccc3)c1)CC2
InChIKey: DZHKYKKLIHHVIU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52703
Assay: Displacement of [3H]-YM 09151 from african monkey Dopamine receptor D3
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.5, ALogP 3.41, HBA 4, HBD 1, PSA 40.51, QED 0.75
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: QEPQZXDNYIQUHH-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for its inhibition against human OSC enzyme
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 414.53, ALogP 1.83, HBA 5, HBD 0, PSA 73.82, QED 0.76
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc3[nH]ccc3cc21
InChIKey: AZMQHXVJUIAXHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Inhibition of 5-HT binding to 5-HT2B receptor of Rat stomach fundus
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 278.31, ALogP 3.16, HBA 2, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): CCn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: CBDICMXAVIEZAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Inhibition of 5-HT binding to 5-HT2B receptor of Rat stomach fundus
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 306.37, ALogP 3.65, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): CCCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O
InChIKey: HKQQBEWUPLWAAA-WMLDXEAASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.53, ALogP 0.02, HBA 8, HBD 2, PSA 145.79, QED 0.2
Compound (SMILES): Cc1nccc(N2CCC(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CC2)n1
InChIKey: UKYGMIASKCNKIZ-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for its inhibition against human OSC enzyme
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 508.44, ALogP 2.3, HBA 6, HBD 0, PSA 86.71, QED 0.63
Compound (SMILES): CC(C)Cc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: NIUYUCAJYPRIRB-ACJLOTCBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Affinity towards Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.42, ALogP 2.27, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): Cc1coc2cc3c(cc12)CCN3C(=O)Nc1cccnc1
InChIKey: XUVXDEAIEBJEBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Inhibition of 5-HT binding to 5-HT2B receptor of Rat stomach fundus
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 293.33, ALogP 3.73, HBA 3, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc3sccc3cc21
InChIKey: GHKQFJFLZKURFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Inhibition of 5-HT binding to 5-HT2B receptor of Rat stomach fundus
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 295.37, ALogP 3.89, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Cc1cn(C)c2cc3c(cc12)N(C(=O)Nc1ccccc1)CC3
InChIKey: JPVYSOVUBYKWEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Inhibition of 5-HT binding to 5-HT2B receptor of Rat stomach fundus
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 305.38, ALogP 4.08, HBA 2, HBD 1, PSA 37.27, QED 0.72