lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LODSCYWXMGXOOZ-ZQJYZEHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Activity at human adenosine A2A receptor assessed as stimulation of [3H]cAMP accumulation in CHO cells
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 924.84
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CUIKOXSLXYWHKH-NKMABPTMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human A3 adenosine receptor expressed in Flp-In-CHO cells assessed as calcium influx by competitive binding assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 883.79
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
InChIKey: JXHKUYQCEJILEI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 220.28, ALogP 3.74, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COC1(Cc2ccccc2Br)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: MBRCTVYRRQMFTJ-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 810.84, ALogP 7.23, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2-c2ccccc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: GOUUFVVBOJUOIM-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 808.04, ALogP 8.13, HBA 10, HBD 2, PSA 134.12, QED 0.05
Compound (SMILES): COC1(Cc2ccc(-c3ccccc3)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: OFNZVEACOGKFQD-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 808.04, ALogP 8.13, HBA 10, HBD 2, PSA 134.12, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: APUJKYQKFDVLIU-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 717.89, ALogP 7.06, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: SXJFWYOKAIEGEZ-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 734.34, ALogP 7.58, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ICIOZGCFQLUXKY-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 734.34, ALogP 7.58, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: RSGYTDGOUIXVMA-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 767.9, ALogP 7.94, HBA 9, HBD 2, PSA 124.89, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KBZOIRJILGZLEJ-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 384-well plate membranes
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1084.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR stably expressed in CHOK1 cells by NFAT-luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1069.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KEBRFHAVFOSSOX-CDKUOFBKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1040.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KEBRFHAVFOSSOX-WSFLLCRESA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1040.24
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: ZKYCVZNKBXGNEK-ZTYVOHGWSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1094.33
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: RJWLIPGRNZUUNS-OAKHNGAUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at OT receptor assessed as oxytocic activity in absence of magnesium
Measurement: Kd = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1066.32
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: CADGMGWLZUBCQD-ZTYVOHGWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at OT receptor assessed as oxytocic activity in absence of magnesium
Measurement: Kd = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1052.29
Compound (SMILES): NCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: DPVYQFBOSXXNLG-CXWHUAPYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at OT receptor assessed as oxytocic activity in absence of magnesium
Measurement: Kd = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1038.26
Compound (SMILES): NC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: XABCPBOFMBSCDK-PEAOEFARSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at OT receptor assessed as oxytocic activity in absence of magnesium
Measurement: Kd = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1024.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FVVIZMMVAAKOOP-QJCLFNHPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at OT receptor assessed as oxytocic activity in absence of magnesium
Measurement: Kd >= 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1012.23
Compound (SMILES): NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: HBVZQPKQFUSYKR-POFDKVPJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1055.25
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: NZPQDNABVFGPNI-POFDKVPJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1097.3
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc2ccccc2c1
InChIKey: NORQFMPKBRSFFC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 421.97, ALogP 4.83, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2nnn(Cc3ccccc3Br)c2C)CC1
InChIKey: GTVPXEVAFBWKHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 555.52, ALogP 4.13, HBA 7, HBD 1, PSA 75.52, QED 0.36
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1Br
InChIKey: OCLIVVKGXAOVNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 569.55, ALogP 4.38, HBA 7, HBD 1, PSA 75.52, QED 0.33
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21
InChIKey: IQPWKAIEQBOLPJ-ROJLCIKYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonistic activity at rabbit bradykinin B1 receptor expressed in CHO-D cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 583.75, ALogP 5.88, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): Cc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1
InChIKey: AARWRAFDYZSYPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 501.46, ALogP 4.27, HBA 6, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): CCCc1c(C(=O)NCCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1Br
InChIKey: FLQHAMHLQRATPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 583.58, ALogP 4.77, HBA 7, HBD 1, PSA 75.52, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1
InChIKey: IITURQZUYHBHDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 462.6, ALogP 2.98, HBA 7, HBD 1, PSA 75.52, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1
InChIKey: CYIRPXRIGGCJMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 476.63, ALogP 3.37, HBA 7, HBD 1, PSA 75.52, QED 0.43
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1
InChIKey: HEKOGNYDDZRAAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 529.52, ALogP 4.92, HBA 6, HBD 1, PSA 66.29, QED 0.36
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1
InChIKey: UTJCXDMLSWYEJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.65, ALogP 3.62, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): COc1ccc(Cn2nnc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1
InChIKey: FYWWZJPZGSOQHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 492.62, ALogP 2.98, HBA 8, HBD 1, PSA 84.75, QED 0.41
Compound (SMILES): COc1ccc(Cn2nnc(C(=O)NCCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2C)cc1
InChIKey: MWLMSEXRHBMQDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 545.52, ALogP 4.67, HBA 7, HBD 1, PSA 75.52, QED 0.35
Compound (SMILES): COc1ccc(Cn2nnc(C(=O)NCCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1
InChIKey: NLDBOKLMUAUKIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 506.65, ALogP 3.37, HBA 8, HBD 1, PSA 84.75, QED 0.38
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccc(OC)cc1
InChIKey: VNQMWRQYPRIJGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 520.68, ALogP 3.63, HBA 8, HBD 1, PSA 84.75, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3Br)c2C)CC1
InChIKey: YFSQZKVPESKTJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 541.49, ALogP 3.74, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cccc([18F])n3)cc2)CC1
InChIKey: VUBGTPVVYQBGQN-GLOFJIOZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 462.57, ALogP 4.23, HBA 5, HBD 1, PSA 57.7, QED 0.38
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: FWSGJSPLQMXYQA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.33, ALogP 4.78, HBA 4, HBD 3, PSA 98.18, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc([18F])nc3)cc2)CC1
InChIKey: XWRCSVSWZWMHPY-GLOFJIOZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 462.57, ALogP 4.23, HBA 5, HBD 1, PSA 57.7, QED 0.38
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
InChIKey: IUVSEUFHPNITEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor short form expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.47, ALogP 3.98, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1
InChIKey: HKFMQJUJWSFOLY-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 348.42, ALogP 4.37, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1
InChIKey: CYGODHVAJQTCBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 385.47, ALogP 4.11, HBA 4, HBD 1, PSA 52.48, QED 0.57
Compound (SMILES): O=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
InChIKey: XSQAICBCYIFUQS-GFCCVEGCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor expressed in HEK293 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 436.71, ALogP 5.75, HBA 2, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): CC(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: YYAWOSLKARYYMV-CQSZACIVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.85, ALogP 5.19, HBA 3, HBD 1, PSA 59.3, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): O=C(O)c1ccc2cccnc2c1O
InChIKey: JYIAZVFJRYLCBH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 189.17, ALogP 1.64, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ccncc2)CC1
InChIKey: OOIJMSVOEKAGEL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR2B expressed in Ltk- cells by calcium flux assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 325.41, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2CCC(N3CC(COc4ccc(C#N)cn4)C(C)(C)C3=O)CC[C@@H]21
InChIKey: WQKGQPVBVCVYEK-IZHWVNFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.53, ALogP 3.18, HBA 6, HBD 0, PSA 92.52, QED 0.65
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CCCC2C[C@H](C(N)=O)C3)CC1COc1ccc(C#N)cn1
InChIKey: FPMIUFVSNVJQNM-VRYLTXLISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.52, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.8
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CCCC2C[C@@H](C(N)=O)C3)CC1COc1ccc(C#N)cn1
InChIKey: FPMIUFVSNVJQNM-ZIOKKRPGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.52, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.8
Compound (SMILES): CC1(C)C(=O)N(C23CCC(C(N)=O)(CC2)CC3)CC1COc1ccc(C#N)cn1
InChIKey: RIECCHAKVDPPHN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.49, ALogP 2.39, HBA 5, HBD 1, PSA 109.31, QED 0.82
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(-n2cncn2)cc1
InChIKey: NQCWDFHXAMUWTF-HCGXBOKKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.58, ALogP 2.81, HBA 6, HBD 1, PSA 103.34, QED 0.71
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(-n2ccnc2)cc1
InChIKey: AVSHDHHSWZFVQY-JTBBFVBSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.59, ALogP 3.42, HBA 5, HBD 1, PSA 90.45, QED 0.71
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](/C(N)=N/O)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: UZCSLSQPVOHMEK-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 480.53, ALogP 3.91, HBA 5, HBD 2, PSA 101.04, QED 0.29
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(=N)N)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: DIFGDVMRNDYUGR-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 464.53, ALogP 4.09, HBA 4, HBD 2, PSA 92.3, QED 0.51
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](c2nnn[nH]2)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: JIPIIKUPMSVLEL-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.53, ALogP 3.62, HBA 6, HBD 1, PSA 96.89, QED 0.69
Compound (SMILES): N#Cc1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIKey: FFTNCZSASXDDKK-FPOVZHCZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 376.5, ALogP 4.07, HBA 3, HBD 3, PSA 76.95, QED 0.64
Compound (SMILES): O=Cc1ccc(O)c(O)c1
InChIKey: IBGBGRVKPALMCQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 138.12, ALogP 0.91, HBA 3, HBD 2, PSA 57.53, QED 0.45
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescence quenching assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(C#N)cn1
InChIKey: OHFPORFQCIWVDI-NFAVILPFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 422.53, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.78
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCc1ccccc1
InChIKey: JJCRBJIDRBAGOY-AEVILUGTSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 545.68, ALogP 6.11, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): Cc1ccc(OCc2c(Cl)cccc2Cl)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1
InChIKey: LBTRYVIKJMHFJT-HCDPAPFBSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to IP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 453.37, ALogP 7.23, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: VDVWBLTUVKUGOI-NBVRZTHBSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to IP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 642.57, ALogP 7.3, HBA 5, HBD 1, PSA 81.7, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccccc1Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: MOOPBYUCHZCDPA-BUHFOSPRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 433.55, ALogP 5.01, HBA 4, HBD 1, PSA 63.24, QED 0.43
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: ODTKFNUPVBULRJ-NTCAYCPXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 536.45, ALogP 5.72, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: PVEDRJQMQCUOOM-FYWRMAATSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to IP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 394.47, ALogP 6.11, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1)NS(=O)(=O)c1cccs1
InChIKey: ORLFWIZCXVABPG-BMRADRMJSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor in presence of HSA
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 539.68, ALogP 6.59, HBA 5, HBD 1, PSA 72.47, QED 0.21
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): CN1CCC[C@H]1[C@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-NKWVEPMBSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1
InChIKey: PYQSTIYOJQKQEZ-YUFDWGCQSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to IP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)O)c1
InChIKey: LREWFVYIDKQTCI-FLPZBXERSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to IP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc3c(cc1O)OC(C)(C)C=C3)O2
InChIKey: XPMCEWWRVJLSLM-NRFANRHFSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 422.48, ALogP 5.2, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3
InChIKey: XIWCDUHPYMOFIL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B catalytic domain (unknown origin) assessed as reduction in pNP formation using pNPP as substrate by absorbance based analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
InChIKey: PKGPGSWPKRHPKB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human FXa using saturating prothrombin at 37 degC
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 533.55, ALogP 4.92, HBA 5, HBD 1, PSA 84.46, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)O
InChIKey: DAQAKHDKYAWHCG-RWTHQLGUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of beta5i subunit of immunoproteasome (unknown origin) by active-site ELISA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 376.43, ALogP -1.28, HBA 7, HBD 5, PSA 153.03, QED 0.37
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey: VMEJANRODATDOF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.35, ALogP 3.63, HBA 7, HBD 1, PSA 83.45, QED 0.69
Compound (SMILES): CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: KZJWDPNRJALLNS-VJSFXXLFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Uncompetitive inhibition of human thrombin using T1637 as substrate by Michaelis-Menten plot analysis
Measurement: Ki = 267.2 nM (pChEMBL 6.570000171661377)
Descriptors: MW 414.72, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1302.46
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1cncc21
InChIKey: WXUJAQBSBZLVEV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.26, ALogP 1.85, HBA 4, HBD 2, PSA 79.26, QED 0.48
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: JLSTVOPSMZBZSR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Activity at human NK3 receptor assessed as inhibition of senktide-induced calcium mobilization in CHO cells at 2.8 uM
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.46, ALogP 4.83, HBA 5, HBD 1, PSA 80.76, QED 0.47
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: IRSFLDGTOHBADP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.39, ALogP 4.31, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: FQAUQBOULILEAV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HEK293 cells assessed as reduction in forskolin-stimulated cAMP production incubated for 60 mins by HTRF assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 252.31, ALogP 3.14, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): O=c1[nH]cc(F)c(=O)[nH]1
InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 130.08, ALogP -0.8, HBA 2, HBD 2, PSA 65.72, QED 0.48
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: HMNYAPVDRLKBJH-STQMWFEESA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant glyoxalase 1 assessed as S-D-lactoylglutathione after 15 mins by spectrophotometric analysis
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 476.35, ALogP 0.56, HBA 6, HBD 5, PSA 158.82, QED 0.29
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3C
InChIKey: RDUORFDQRFHYBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.28, ALogP 2.38, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)n1
InChIKey: ZVIWALRWYYSHSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 479.46, ALogP 5.95, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: NJCBPLQYZDLBCA-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.47, ALogP 0.94, HBA 5, HBD 2, PSA 76.12, QED 0.61
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: YCCUTKPNUYYNML-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.47, ALogP 1.91, HBA 4, HBD 2, PSA 72.88, QED 0.63
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: CKZHFOKQZRZCPF-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 413.47, ALogP 2.04, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCc2ccccc2-1
InChIKey: NHDDTLMPCVOXFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 338.37, ALogP 3.97, HBA 2, HBD 2, PSA 61.96, QED 0.48
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: inhibition of JNK3
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 598.61, ALogP 5.57, HBA 9, HBD 2, PSA 108.4, QED 0.21
Compound (SMILES): O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)CCc1ccccc1-3
InChIKey: RAOJISQDGOOXTK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 324.38, ALogP 4.33, HBA 1, HBD 2, PSA 44.89, QED 0.5
Compound (SMILES): CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ILUPZUOBHCUBKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist potency at PPARdelta in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LUDKSNOGWAPFQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.6, ALogP 5.59, HBA 5, HBD 2, PSA 88.52, QED 0.47
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: UHIJFHPHVXEEAI-GDLZYMKVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 770.9, ALogP 6.58, HBA 10, HBD 2, PSA 128.13, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: MWQLXEGHOOUBPU-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of 3% FBS
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 779, ALogP 7.23, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): COc1cccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)c1
InChIKey: DGBYHJUCTVURMG-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 809.03, ALogP 7.24, HBA 11, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): COc1ccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)cc1
InChIKey: MZFYCZAOGZJWFS-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 809.03, ALogP 7.24, HBA 11, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FWJCVFIDEYATTJ-MGBGTMOVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccc(Cl)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YIZHZCXDMHQFLC-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of wild type mBimBH3 from Mcl-1 by solution competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(-c5ccccc5)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: WFNXNJFAMBCPBZ-VQJSHJPSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 855.1, ALogP 8.89, HBA 10, HBD 2, PSA 128.13, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KKBQYISZBOGNCU-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 796.99, ALogP 7.37, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: VZLURBNPWODETA-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 847, ALogP 8.25, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FJXGVYVCHDWGPF-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 857.09, ALogP 6.63, HBA 12, HBD 2, PSA 162.27, QED 0.06
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LODSCYWXMGXOOZ-ZQJYZEHFSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor assessed as stimulation of [3H]cAMP accumulation in CHO cells
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 924.84
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CUIKOXSLXYWHKH-NKMABPTMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at A3 adenosine receptor (unknown origin)
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 883.79
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
InChIKey: JXHKUYQCEJILEI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 220.28, ALogP 3.74, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KBZOIRJILGZLEJ-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 96-well plate cells
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 1084.25