lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as reduction in ASP+ substrate uptake by microplate reader based analysis
Measurement: IC50 = 22250 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=CN[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCNCC1
InChIKey: RECAIIPHQYWZHM-CLJLJLNGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 500.6, ALogP 2.11, HBA 4, HBD 6, PSA 130.91, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1(N)CCNCC1
InChIKey: BGIJOXWSDSYECN-CLJLJLNGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 529.65, ALogP 1.58, HBA 5, HBD 7, PSA 156.93, QED 0.16
Compound (SMILES): CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: VYOYUMHNYHPBOT-AWRGLXIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 438.65, ALogP 4.14, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): c1ccc(Nc2[nH]c3ccccc3c3ncnc2-3)cc1
InChIKey: XTRAEPSABZIGLW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from adenosine A1 receptor of calf brain cortical membrane
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 260.3, ALogP 3.81, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): NC1=NC(=O)C2N=CN(COCCO)C2=N1
InChIKey: SKQHZVDYOPPGIV-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -1
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 225.21, ALogP -2.08, HBA 7, HBD 2, PSA 112.87, QED 0.53
Compound (SMILES): C(=C(\c1ccccc1)C1CCN(CCCCc2ccccc2)CC1)\c1ccccc1
InChIKey: VLHWNWAZGMFWKE-RMLRFSFXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 395.59, ALogP 6.96, HBA 1, HBD 0, PSA 3.24, QED 0.29
Compound (SMILES): CN1CCC(/C(=C/c2ccccc2)c2ccccc2)CC1
InChIKey: RHODOQODYCFXMK-CAPFRKAQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 277.41, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): N=C(N)c1cccc([C@@H]2CN(Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C[C@H]2C(=O)O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WSEDDIHAZSWMIB-VSIGASKDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X in an enzyme inhibition assay.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.57, ALogP 2.59, HBA 5, HBD 4, PSA 150.57, QED 0.3
Compound (SMILES): COC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)O[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ODDRHNDLVAVEJT-RQTGTWPESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X in an enzyme inhibition assay.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 494.57, ALogP 2.56, HBA 7, HBD 3, PSA 148.8, QED 0.26
Compound (SMILES): COc1ccc2c(c1)C(N1CCN(C(C)=O)CC1)CC2
InChIKey: WOABBQLFTADQCP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 274.36, ALogP 1.85, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: WIIAEBHSDSIFOJ-ASTDGNLGSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Gallus gallus
UniProt: Q90YJ9
Assay: Compound was tested in vitro for inhibitory activity against chick optic lobe choline acetyltransferase (ChAT)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 274.39, ALogP 4.71, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: JQPDCKOQOOQUSC-OOZYFLPDSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of glutamate-induced depolarization in human EAAT2 expressed in HEK293 cells by FMP assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 215.25, ALogP 0.41, HBA 3, HBD 3, PSA 86.63, QED 0.63
Compound (SMILES): Cc1ccccc1-n1c(C)nc2ccccc2c1=O
InChIKey: JEYCTXHKTXCGPB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 250.3, ALogP 3, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1
InChIKey: UVQIBKXDOZWHFU-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 368.56, ALogP 7.01, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: UMSGCLZSVJGZBB-ONTIZHBOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.6, ALogP 3.36, HBA 4, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)O
InChIKey: REHCAGGNZNJENJ-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.56, ALogP 2.66, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: WRAGBOCAZCEZIG-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 496.6, ALogP 3.42, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CN(C)C(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DODVVAWSXLTEKI-MOTLJVIHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X in an enzyme inhibition assay.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.64, ALogP 2.59, HBA 5, HBD 3, PSA 133.58, QED 0.34
Compound (SMILES): N=C(N)c1cccc([C@@H]2CN(Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C[C@H]2C(N)=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IXKCFEAYDQIBTM-VSIGASKDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X in an enzyme inhibition assay.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.59, ALogP 1.99, HBA 5, HBD 4, PSA 156.36, QED 0.3
Compound (SMILES): N=C(N)c1cccc([C@@H]2CN(Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C[C@@H]2C(=O)O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WSEDDIHAZSWMIB-IXOXMDGESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X in an enzyme inhibition assay.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 478.57, ALogP 2.59, HBA 5, HBD 4, PSA 150.57, QED 0.3
Compound (SMILES): CC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCCC#N
InChIKey: IWWFLNBRMIPPBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 357.84, ALogP 5.19, HBA 4, HBD 0, PSA 59.32, QED 0.46
Compound (SMILES): COc1ccc2c(c1)[C@@H](N1CCN(C(=O)C(C)C)CC1)CC2
InChIKey: LGEAAKLZEDQCKA-KRWDZBQOSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.42, ALogP 2.48, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc2c(c1)[C@@H](N1CCN(C(=O)C3CC3)CC1)CC2
InChIKey: IEOWUIZMEVKLQP-KRWDZBQOSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.4, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCNC(=O)N1CCN([C@@H]2CCc3ccc(OC)cc32)CC1
InChIKey: SIGOPOHNYSSSMV-MRXNPFEDSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.41, ALogP 2.03, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): CCCC(=O)N1CCN(C2CCc3ccc(OC)cc32)CC1
InChIKey: CQEFEELCRZPXCD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.42, ALogP 2.63, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc2c(c1)[C@H](N1CCN(C(=O)C3CC3)CC1)CC2
InChIKey: IEOWUIZMEVKLQP-QGZVFWFLSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 300.4, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): O=C(O)CC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: MIHPFKABYZTWSC-HRNDJLQDSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.37, ALogP 3.77, HBA 1, HBD 1, PSA 41.18, QED 0.73
Compound (SMILES): O=C(O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: LLWRQHLXMFRHLO-HRNDJLQDSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 290.34, ALogP 3.38, HBA 1, HBD 1, PSA 41.18, QED 0.75
Compound (SMILES): O=C1NC(=O)C(c2cc(Cl)ccc2S(=O)(=O)CCc2ccc(Cl)cc2)N1
InChIKey: GYNQKTRIQJDTOM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 413.28, ALogP 2.89, HBA 4, HBD 2, PSA 92.34, QED 0.74
Compound (SMILES): CNS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: SYSPLNWTPXYAMV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.73, ALogP 0.13, HBA 4, HBD 3, PSA 104.37, QED 0.69
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C
InChIKey: DSURQAVHZVYWOE-NVXWUHKLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 411.51, ALogP 0.25, HBA 8, HBD 4, PSA 126.43, QED 0.49
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: QXXVYYCOLDXKKA-PNIUZAESSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.7, ALogP 4.58, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1F)C(C)C
InChIKey: DYIKNOIBKPSOFC-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 464.58, ALogP 2.89, HBA 5, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): COc1cc2c(c(OC)c1O)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: OMQLBXIHBJAOIO-HNNXBMFYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.48, ALogP 3.28, HBA 6, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: MSCJNOQKTBNYOM-PHSXUOKHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity for SSTR2 receptors of rat cortex membranes was determined by using [125I][Tyr3]-octreotide radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1519.77
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: FMEMWAIXYKVTDH-WDJULHJPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity for SSTR2 receptors of rat cortex membranes was determined by using [125I][Tyr3]-octreotide radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1535.76
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](OC2OC(C(=O)O)=CC(O)C2O)C=C[C@H]3[C@H]1C5
InChIKey: KVOGNGMWSRNULU-XXWPFZIQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 443.45, ALogP 0.27, HBA 8, HBD 4, PSA 128.92, QED 0.49
Compound (SMILES): CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)c1ccccc1)C(=O)O.[Na+]
InChIKey: CUEZVGSSYRNSJX-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity towards enkephalinase (metalloendopeptidase, E.C.3.4.24.11) of rat kidney
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 447.47, ALogP 2.81, HBA 4, HBD 5, PSA 127.76, QED 0.25
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-lipoxygenase by LMB assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(ccn4C)c3)c(Cl)c2)CC1
InChIKey: FOXOPJJICTTZEU-XBXARRHUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454, ALogP 4.69, HBA 4, HBD 0, PSA 45.55, QED 0.54
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIKey: KCUIKGJJXJVGBL-PCCBWWKXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.56, ALogP 2.82, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIKey: RRCKMQLZGKWNPR-HNNXBMFYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 387.5, ALogP 3.67, HBA 6, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: PGWXQODWFRFUNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Integrase (3'-processing) as measured in an in vitro assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.28, ALogP 2.14, HBA 4, HBD 1, PSA 88.51, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: BJMNUVVFPQVFTR-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 542.67, ALogP 4.67, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: PKYOHQGXPPVIGD-HNNXBMFYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.48, ALogP 3.28, HBA 6, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): CCn1cc(CN(C)C)c2cccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)cc3Cl)c21
InChIKey: DOTRUZSRWNXWJD-ZRDIBKRKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (100-110)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.12, ALogP 5.23, HBA 5, HBD 0, PSA 48.79, QED 0.4
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C
InChIKey: MOFAGBSSUWKFIS-NVXWUHKLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 460.56, ALogP 0.14, HBA 8, HBD 4, PSA 147.68, QED 0.44
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Cc2ccccc2)c1
InChIKey: HKIPZTAZTLJESD-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 282.3, ALogP 2.5, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): CCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
InChIKey: NLHICQCHEWUHCR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 30.87 nM (pChEMBL 7.510000228881836)
Descriptors: MW 429.47, ALogP 3.48, HBA 7, HBD 1, PSA 92.32, QED 0.75
Compound (SMILES): Cc1cnc(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc(N)cn1
InChIKey: AYLMXRKNVSOXFZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 467.96, ALogP 2.43, HBA 8, HBD 3, PSA 127.82, QED 0.46
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)C
InChIKey: VOHJEUUAZSQHKE-MDNUFGMLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 446.59, ALogP 2.75, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CC(=O)NCP(=O)([O-])NC(Cc1ccccc1)NC(CC(C)C)C(=O)O.[Na+]
InChIKey: UPHORFHKLKHMBR-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity towards enkephalinase (metalloendopeptidase, E.C.3.4.24.11) of rat kidney
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 385.4, ALogP 1.51, HBA 4, HBD 5, PSA 127.76, QED 0.29
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(ccn4CC(=O)O)c3)c(Cl)c2)CC1
InChIKey: DIXVQCDOAZRZLS-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (320-350)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 498, ALogP 4.23, HBA 5, HBD 1, PSA 82.85, QED 0.52
Compound (SMILES): NC(=O)NC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: DERNBFPVJNAQRT-HRNDJLQDSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 332.38, ALogP 2.49, HBA 2, HBD 2, PSA 76.07, QED 0.72
Compound (SMILES): CCOC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)c(C)c1.[Br-]
InChIKey: XWGLKZAOKBIMIF-CALJPSDSSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.42, ALogP 4.17, HBA 2, HBD 0, PSA 30.18, QED 0.52
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCC1CN=C(N)NC1
InChIKey: OCKGVPVUNMXCGU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 397.48, ALogP -0.14, HBA 8, HBD 4, PSA 126.43, QED 0.49
Compound (SMILES): COc1cc2nc(N3CCN[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: FACJCZHMOYUSSW-ZDUSSCGKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Compound was evaluated for its ability to displace [125I]HEAT binding from rat Alpha-1A adrenergic receptor
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 388.47, ALogP 0.92, HBA 8, HBD 3, PSA 114.63, QED 0.71
Compound (SMILES): Cc1cnc(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc(N)cn1
InChIKey: NGDOXVCRDUGIHC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 447.42, ALogP 1.58, HBA 8, HBD 3, PSA 127.82, QED 0.48
Compound (SMILES): Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1
InChIKey: MDNNERMRXRIYHE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 429.43, ALogP 1.44, HBA 8, HBD 3, PSA 127.82, QED 0.49
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(CCc3cc4cc(C(=N)N)ccc4o3)cc2)C1
InChIKey: YOUALJDPRVQZRM-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 390.49, ALogP 3.95, HBA 4, HBD 3, PSA 99.33, QED 0.44
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc3c(c2)OCO3)c1Br
InChIKey: JNCMNPQOJWALQJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 486.33, ALogP 3.59, HBA 8, HBD 2, PSA 119.76, QED 0.57
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1CC#N
InChIKey: FMDCKBXKOAWRPM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration was determined against selective Endothelin A receptor
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 458.57, ALogP 4.4, HBA 7, HBD 2, PSA 125.09, QED 0.56
Compound (SMILES): CC(Cc1ccc(Br)cc1)NCCCc1ccccc1
InChIKey: TWSHNGSMVLDKOH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to Sigma opioid receptor
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 332.29, ALogP 4.6, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): C[C@@H](Cc1ccc(I)cc1)NCCCc1ccccc1
InChIKey: NVVHZMXNPUHEAQ-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 379.29, ALogP 4.44, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): c1ccc(CCCCCCCNCCc2ccccc2)cc1
InChIKey: XXEDHCIBGABMBJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 295.47, ALogP 5.01, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): CCCNS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: TYAXJJIALDRUSQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 331.78, ALogP 0.91, HBA 4, HBD 3, PSA 104.37, QED 0.7
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4[nH]cc(CN(C)C)c4c3)c(Cl)c2)CC1
InChIKey: FLEDTAVZFHUYSW-WEVVVXLNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (370-470)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 497.06, ALogP 4.74, HBA 4, HBD 1, PSA 59.65, QED 0.5
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2)CC1
InChIKey: PZJWSJORJOUILO-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (30-60)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.97, ALogP 3.97, HBA 5, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCO4)c(Cl)c2)CC1
InChIKey: FKFWCWLZUOSSNM-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (110-140)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.94, ALogP 3.92, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1
InChIKey: AGRCGQSFFMCBRE-ZEQRLZLVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: CGWOIDCAGBKOQL-FQEVSTJZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Compound was evaluated for its ability to displace [125I]HEAT binding from rat Alpha-1A adrenergic receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 522.61, ALogP 2.97, HBA 9, HBD 2, PSA 132.14, QED 0.5
Compound (SMILES): CCOC(=O)C(Cc1ccc2ccc(C(=N)N)cc2c1)c1ccc(O[C@H]2CCNC2)cc1
InChIKey: VZKCASWHKFZIEV-UXMRNZNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 431.54, ALogP 3.75, HBA 5, HBD 3, PSA 97.43, QED 0.29
Compound (SMILES): N=C(N)c1ccc2oc(C(Cc3ccc(O[C@H]4CCNC4)cc3)C(=O)O)cc2c1
InChIKey: MPFABBYVBCPCKC-ZENAZSQFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 393.44, ALogP 2.87, HBA 5, HBD 4, PSA 121.57, QED 0.36
Compound (SMILES): CCOC(=O)C(Cc1ccc(O[C@H]2CCNC2)cc1)c1cc2cc(C(=N)N)ccc2o1
InChIKey: SUGLHOFWNHYTPY-XJDOXCRVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 421.5, ALogP 3.35, HBA 6, HBD 3, PSA 110.57, QED 0.29
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CN=C(N)NC1
InChIKey: WZGVFLGFGIJCPY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 446.53, ALogP -0.25, HBA 8, HBD 4, PSA 147.68, QED 0.44
Compound (SMILES): Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O
InChIKey: POKMRZCRVSCPFJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 140.8 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.46, ALogP 1.75, HBA 8, HBD 3, PSA 127.82, QED 0.48
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)c1ccccc1
InChIKey: GTBJTISRJIZWKE-HIFRSBDPSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (deltaMT1)
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 335.4, ALogP 1.15, HBA 4, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1O
InChIKey: CYMVGKIEVSAGJV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration was determined against selective Endothelin A receptor
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 455.95, ALogP 4.38, HBA 7, HBD 3, PSA 121.53, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: SOYUHVYESKJSEU-ZEWNOJEFSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 458.58, ALogP 2.58, HBA 5, HBD 5, PSA 115.73, QED 0.33
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](CO)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: CSZXHEFWJRKHDV-SJKWGPLLSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.36, ALogP -5.06, HBA 12, HBD 7, PSA 209.72, QED 0.24
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: YMGUVTBVYOGUFZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 230.27, ALogP 1.24, HBA 5, HBD 2, PSA 87.05, QED 0.83
Compound (SMILES): Nc1ncc(Cc2ccc(Br)cc2)c(N)n1
InChIKey: MBKGSXXZDBDJQC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.14, ALogP 1.99, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): CN(C)c1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: XXIDWUQHWYJBMQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 243.31, ALogP 1.3, HBA 5, HBD 2, PSA 81.06, QED 0.85
Compound (SMILES): Cc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: RWFMFIBVNGVPBZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 214.27, ALogP 1.54, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): NS(=O)(=O)c1nn2cc(-c3ccccc3)nc2s1
InChIKey: MQUYTXDAVCOCMX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.33, ALogP 1.11, HBA 6, HBD 1, PSA 90.35, QED 0.76
Compound (SMILES): O=C(CO)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: GLSJNOUBKQTXSR-HRNDJLQDSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 304.37, ALogP 2.86, HBA 2, HBD 1, PSA 41.18, QED 0.74
Compound (SMILES): CCOC(=O)C(C(=O)OCC)[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: PQFMWCVAUMHDDE-UEIGIMKUSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 390.46, ALogP 3.97, HBA 4, HBD 0, PSA 56.48, QED 0.35
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc([C@@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1
InChIKey: AGRCGQSFFMCBRE-BJKOFHAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): N=C(N)c1ccc2ccc(CC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2c1
InChIKey: YVXRJLHKWQGQSP-HMTLIYDFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.48, ALogP 3.28, HBA 4, HBD 4, PSA 108.43, QED 0.36
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: JRTPDLNQKBRBAZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 418.5, ALogP 1.81, HBA 6, HBD 4, PSA 125.89, QED 0.31
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1nc(CN)cs1
InChIKey: WYQRAGPLMGNLNP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 461.57, ALogP 1.33, HBA 8, HBD 3, PSA 136.18, QED 0.44
Compound (SMILES): Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O
InChIKey: DCIWOFBOSNBAAE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 323.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 449.52, ALogP 1.14, HBA 9, HBD 3, PSA 137.05, QED 0.47
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1CC#N
InChIKey: KMHLVJAMVJZVMR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration was determined against selective Endothelin A receptor
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 478.98, ALogP 4.74, HBA 7, HBD 2, PSA 125.09, QED 0.53
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(C[C@@H]2CCC[C@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-DDTOSNHZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): Nc1ncc(Cc2cccc(Cl)c2)c(N)n1
InChIKey: UMCWAPSUYPKLED-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 234.69, ALogP 1.89, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)CCN2
InChIKey: MPCXQPXCYDDJSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 135.17, ALogP 1.36, HBA 2, HBD 2, PSA 32.26, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2c(O)ccc3ccccc23)CCCCC1
InChIKey: DXUDLEHAROCUHM-KYJUHHDHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration required against Src homology (SH2) domain of Growth factor receptor bound protein 2 by ELISA binding assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 723.76, ALogP 2.2, HBA 7, HBD 8, PSA 237.25, QED 0.08
Compound (SMILES): CS(=O)(=O)c1c(C2NC(=O)NC2=O)cc(Cl)cc1C(F)(F)F
InChIKey: NDQUGOVSEQMOJP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 356.71, ALogP 1.64, HBA 4, HBD 2, PSA 92.34, QED 0.79
Compound (SMILES): Nc1ncc(Cc2ccccc2)c(N)n1
InChIKey: XHPZVBGIPQQTQW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 200.25, ALogP 1.23, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Cc1cc(Cl)cc(C2NC(=O)NC2=O)c1S(C)(=O)=O
InChIKey: NSBYJYVDSPDBRI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 302.74, ALogP 0.93, HBA 4, HBD 2, PSA 92.34, QED 0.8
Compound (SMILES): Cc1ccc2c(ccn2CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(NC(=O)[C@H](Cc3ccc(C(C(=O)O)C(=O)O)cc3)NC(=O)C(=O)O)CCCCC2)c1
InChIKey: BWMUTXRIOZYZEZ-UIOOFZCWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 748.79, ALogP 0.7, HBA 9, HBD 8, PSA 276.32, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2ccc3cccc(O)c3c2)CCCCC1
InChIKey: MMVMGVXKNYWPLG-KYJUHHDHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration required against Src homology (SH2) domain of Growth factor receptor bound protein 2 by ELISA binding assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 723.76, ALogP 2.2, HBA 7, HBD 8, PSA 237.25, QED 0.08
Compound (SMILES): Cc1c[n+](CC(N)=O)ccc1/C=C/c1cccc2ccccc12.[I-]
InChIKey: IFYUOXFZTVICGK-RRABGKBLSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 303.38, ALogP 3.09, HBA 1, HBD 1, PSA 46.97, QED 0.74
Compound (SMILES): Cc1c[n+](CCC(=O)O)ccc1/C=C/c1cccc2ccccc12.[Br-]
InChIKey: ZGMDIOZPVUGCRV-RRABGKBLSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.4, ALogP 4.08, HBA 1, HBD 1, PSA 41.18, QED 0.72
Compound (SMILES): CCOC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: QDNWCUSIJSRTFB-ASTDGNLGSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.4, ALogP 3.86, HBA 2, HBD 0, PSA 30.18, QED 0.53
Compound (SMILES): N=C(N)c1ccc2cc(CC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)ccc2c1
InChIKey: YFNXUXZGVHFDFG-HMTLIYDFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 403.48, ALogP 3.28, HBA 4, HBD 4, PSA 108.43, QED 0.36
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCC(C(=O)N(C)C)O4)c(Cl)c2)CC1
InChIKey: YZCNYQLRQDZAIE-WEVVVXLNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 530.05, ALogP 3.42, HBA 6, HBD 0, PSA 79.39, QED 0.55
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1
InChIKey: MHZINYCTUDNOIC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 473.58, ALogP 1.76, HBA 7, HBD 4, PSA 147.14, QED 0.28
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCCC1C(=O)O
InChIKey: ZPKYGEYFYLZDSX-JDLVMGNASA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 364.47, ALogP 1.5, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): CC(OCc1ccccc1)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: KZZAYEOUQYJMDE-JPSHVYHBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 536.65, ALogP 3.14, HBA 6, HBD 5, PSA 124.96, QED 0.21
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc(Oc3ccc4ccccc4c3)cc2)C(=O)N1
InChIKey: RUZDCFCMYATJSO-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.4, ALogP 3.03, HBA 4, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.[Na+]
InChIKey: KRPQYVYWPGKJPK-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity towards enkephalinase (metalloendopeptidase, E.C.3.4.24.11) of human
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 563.59, ALogP 0.88, HBA 7, HBD 8, PSA 203.11, QED 0.11
Compound (SMILES): C[C@H](C(=O)O)c1ccc(C[C@@H]2CCC[C@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-LEWSCRJBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
InChIKey: WZRCQWQRFZITDX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full-length recombinant KDM1A (unknown origin) expressed in Escherichia coli BL21 DE using H3K4Me2 peptide as substrate incubated for 0.5 hrs by Amplex red assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 271.32, ALogP 2.23, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): C[C@@H](N)c1ccccc1
InChIKey: RQEUFEKYXDPUSK-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of Bovine liver Monoamine Oxidase B at 30 degree C (pH= 9.0)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 121.18, ALogP 1.71, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1C1NC(=O)NC1=O
InChIKey: FIEPBKFDOUSQFJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 272.26, ALogP 0.11, HBA 4, HBD 2, PSA 92.34, QED 0.59