lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-IRXDYDNUSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COC(=O)C(CCC1CCN(C[C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1)c1ccc(F)cc1
InChIKey: QLDJHSRGZNOSDW-LENPYACBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 568.71, ALogP 5.68, HBA 5, HBD 1, PSA 70.08, QED 0.33
Compound (SMILES): CN(CCCc1ccccc1)C1CCCCC1O
InChIKey: JGCZBDZBMDXUDD-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.38, ALogP 2.85, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)c1ccc(NC(=O)N(CCc2ccc(SC(C)(C)C(=O)O)cc2)CCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: CMFMDHVGTDZSEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alpha ligand binding domain
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 580.79, ALogP 8.75, HBA 3, HBD 2, PSA 69.64, QED 0.16
Compound (SMILES): COc1ccc(C)cc1NC(=O)N(CCc1ccc(SC(C)(C)C(=O)O)cc1)CCc1ccc(-c2ccccc2)cc1
InChIKey: KYTZUDSIEJIRJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alpha ligand binding domain
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 582.77, ALogP 7.95, HBA 4, HBD 2, PSA 78.87, QED 0.17
Compound (SMILES): CN(CCc1ccccc1)C1CCCCC1O
InChIKey: KKNRPCNNONKUOA-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.35, ALogP 2.46, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)C1CCCCC1O
InChIKey: JBKPJCRFOPWOGF-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.42, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCC(=O)C1(c2ccccc2)CCN(C2CCCCC2O)CC1
InChIKey: GSPDXSBHKVFVGG-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.46, ALogP 3.3, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1
InChIKey: NPBKHEMDWREFJJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 537.64, ALogP 3.39, HBA 6, HBD 4, PSA 160.87, QED 0.24
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: SLSMPCDNDAFDRP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.91, ALogP 3.67, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: ITORASWVZJDYAP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 335.47, ALogP 2.89, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QPRYCOJLBXSWEU-GEECORNHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1167.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DLSZSYTVSQHTNM-CNACRSBCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1166.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QPOLHZBPJQKOAJ-ISFFWQGASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1182.34
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N3CCCC3)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: PSBVYQQZZZJKLO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 519.6, ALogP 4.55, HBA 6, HBD 2, PSA 108.15, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1Cc2ccccc21
InChIKey: HPNWNQXCBHLAEF-QTRRWBPYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 514.67, ALogP 5.15, HBA 4, HBD 3, PSA 87.66, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1Cc2ccccc2C1
InChIKey: YTVUVKHREDAUGZ-GGCFSWKVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 528.69, ALogP 5.02, HBA 4, HBD 3, PSA 87.66, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: RPFWNZCMXJFXJR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.47, ALogP 3.77, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: VNGXWCQDWFYDOS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 351.92, ALogP 3.4, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)OCCC2CCN(C(=N)N)CC2)c2ccccc2)c1
InChIKey: PAZBPIOYCPMZGY-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor Xa (fXa)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.54, ALogP 1.98, HBA 5, HBD 5, PSA 158.38, QED 0.23
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl
InChIKey: KRVOJOCLBAAKSJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to Rattus norvegicus (rat) wild type dopamine D3 receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting
Measurement: Kd = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCCC(C)(C)C(=O)NCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: NDLFGMFEIAWZRU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 351.92, ALogP 3.4, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CC(C)CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CC(C)C)c1=O
InChIKey: JXMNUSHGVIUZOA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.52, ALogP 2.5, HBA 7, HBD 2, PSA 127.05, QED 0.55
Compound (SMILES): CC(C)CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC(C)C)c1=O
InChIKey: XNCIQXPNALANLZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 9890 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 3.26, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1
InChIKey: SLZBEPLWGGRZAY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.45, ALogP 3.91, HBA 5, HBD 0, PSA 49.69, QED 0.66
Compound (SMILES): CC(C)CCn1c(=O)c2nc[nH]c2n(CC(C)C)c1=O
InChIKey: HRWQHFZQHIUCCC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 278.36, ALogP 1.59, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChIKey: QVAYTZAGDQIWMB-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 250.3, ALogP 0.72, HBA 6, HBD 0, PSA 61.82, QED 0.8
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CC[S+]([O-])c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: JYYACAFJPRJWFF-QGJJGRFCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 558.74, ALogP 5.53, HBA 4, HBD 1, PSA 66.84, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FPIITTSILJWFFP-LGUFXXKBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 492.45, ALogP 6.09, HBA 3, HBD 0, PSA 26.79, QED 0.39
Compound (SMILES): N=C(N)c1cccc(C(=O)NCC(=O)NCC2CCC(CN)CC2)c1
InChIKey: FTSAAOMVOZMPMU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 345.45, ALogP 0.58, HBA 4, HBD 5, PSA 134.09, QED 0.36
Compound (SMILES): CN(C)C(=N)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1
InChIKey: AFJYDYSZZNSFID-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.89, ALogP 5.98, HBA 4, HBD 2, PSA 74.01, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-UXCJWJQXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for its binding affinity against opioid receptor delta using [3H]DPDPE as radioligand.
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: XXXUSCSPGNMVOM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.92, ALogP 3.4, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: JDMPDERDGMRNFC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.98, ALogP 3.79, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCC2CCC(CN)CC2)c2ccccc2)c1
InChIKey: REMBPXUMWHBHEX-MYKUNDNFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor Xa (fXa)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 421.55, ALogP 2.32, HBA 4, HBD 5, PSA 134.09, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CCN(c2ccc(Br)cc2)CC1
InChIKey: OMZDIKJNJMPWHV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 396.37, ALogP 3.51, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)c1
InChIKey: CCNMUIQVMINDIR-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor Xa(fXa)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 475.98, ALogP 3.44, HBA 4, HBD 3, PSA 102.52, QED 0.38
Compound (SMILES): OB(O)c1ccc(Br)cc1
InChIKey: QBLFZIBJXUQVRF-UHFFFAOYSA-N
Target: Subtilisin BL (SINGLE PROTEIN), Bacillus lentus
UniProt: P29599
Assay: Competitive inhibition of Subtilisin BL wild type enzyme from Bacillus lentus
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 200.83
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: MBYIBRUTNFFDFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to Adenosine A2A receptor in rat brain tissue by radioligand displacement assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 270.29, ALogP 0.64, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): COC1(c2cncs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21
InChIKey: OPSLGEKMOXAZEB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase from mouse macrophage
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44
Compound (SMILES): O=C(O)CN[C@H](CC1CCCCC1)C(=O)NCC(=O)NC(CC1CCNCC1)C(=O)c1nccs1
InChIKey: HAXCRJUOVXOSCT-MUMRKEEXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin with respect to Argatroban
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 507.66, ALogP 1.33, HBA 8, HBD 5, PSA 149.52, QED 0.25
Compound (SMILES): CCOC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc(C(=N)N)c1
InChIKey: JEVDJZVOIXYJFV-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor Xa (fXa)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.46, ALogP 3.03, HBA 4, HBD 3, PSA 105.27, QED 0.33
Compound (SMILES): N=C(c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCC1
InChIKey: JLIOHWNTJTXGTP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.45, ALogP 3.77, HBA 6, HBD 2, PSA 99.79, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: PQFWDEHWRAAFCF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.56, ALogP 4.02, HBA 6, HBD 2, PSA 108.15, QED 0.32
Compound (SMILES): CC1(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)CCCCC1
InChIKey: BSOHQWLHOBZOOU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.93, ALogP 3.55, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: BHHPGXYNBQCNQM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 461.93, ALogP 5.07, HBA 5, HBD 1, PSA 62.52, QED 0.46
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: JQBLHYGULYHUIM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 578.65, ALogP 4.44, HBA 7, HBD 2, PSA 141.22, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WTZSZMIBEKLJKX-ANKKPOMTSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1167.28
Compound (SMILES): CCCCC(C)(C)C(=O)NCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KWXDZKMCZUIKDA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 365.95, ALogP 3.79, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): Cn1nc2nc(N)n3nc(-c4ccco4)nc3c2c1Nc1ccc(O)cc1
InChIKey: LCVAZAVJTMEJQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 362.35, ALogP 2.3, HBA 10, HBD 3, PSA 132.32, QED 0.42
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: XCVGQMUMMDXKCY-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 566.7, ALogP 4.05, HBA 5, HBD 4, PSA 104.47, QED 0.23
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: SOUVKJLYRGDDOT-VPYPWEPUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 608.65, ALogP 3.43, HBA 8, HBD 2, PSA 127.24, QED 0.46
Compound (SMILES): O=C1/C(=C/c2cccs2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: AFHGICYMZHHOKC-LYBHJNIJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.03, ALogP 5.5, HBA 4, HBD 0, PSA 26.79, QED 0.45
Compound (SMILES): O=C1/C(=C\c2ccc(Cl)cc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FPIITTSILJWFFP-XHPQRKPJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 492.45, ALogP 6.09, HBA 3, HBD 0, PSA 26.79, QED 0.39
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2)c1
InChIKey: SEXVRUMCMJFNTJ-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor Xa (fXa)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.56, ALogP 3.56, HBA 4, HBD 3, PSA 116.35, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CCN2c3ccc(Cl)cc3CCC2C1
InChIKey: GAICCNSGINGGKT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.96, ALogP 3.72, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CC1CN(CCCCNC(=O)C(C)(C)C)CCN1c1ccc(Cl)cc1
InChIKey: DVOIVAFOLPZGOP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 365.95, ALogP 3.79, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O
InChIKey: HJPRDDKCXVCFOH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against Adenosine A1 receptor of cerebral cortex using [3H]-CPX
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 320.39, ALogP 1.55, HBA 7, HBD 0, PSA 78.89, QED 0.74
Compound (SMILES): CN1CCN=C1c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1
InChIKey: GBDXFRGPUGGDMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.88, ALogP 3.55, HBA 7, HBD 1, PSA 88.3, QED 0.51
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N3CCCCC3)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: YORIHLYMSKNWQY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.98, ALogP 6.19, HBA 4, HBD 2, PSA 74.01, QED 0.26
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N3CCCC3)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: SWLCIXQHUFMUDJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.96, ALogP 5.8, HBA 4, HBD 2, PSA 74.01, QED 0.29
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C)c(N3CCN(C)CC3)c2)ccc1Br
InChIKey: YYJIQHFSSLTJFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 402.34, ALogP 4.07, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C(C)(C)C)CC1
InChIKey: YNJCAZOZKRWGKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 347.5, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YSQURFDNBAKACA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 351.92, ALogP 3.4, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)C(C)(C)C)CC2)cc1
InChIKey: GFGNDIHZNWSGLN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 347.5, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CCCC(C)(C)C(=O)NCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: BNBAGMLJQSUXHD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 379.98, ALogP 4.18, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): CCC(C)(C)C(=O)NCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: NIDNSGGKXKJNLV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.95, ALogP 3.79, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: VGYYEPCEOODAOF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 518.55, ALogP 5.18, HBA 5, HBD 2, PSA 107.08, QED 0.33
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3ccnc3CN(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: LLDFKUNAZJSYRJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.98, ALogP 5.63, HBA 6, HBD 1, PSA 67.98, QED 0.33
Compound (SMILES): N=C(c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCCC1
InChIKey: SNUAYEFIXDPRIZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.93, ALogP 4.67, HBA 6, HBD 2, PSA 99.79, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-SGQMYIRISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for its binding affinity against opioid receptor delta using [3H]DPDPE as radioligand.
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CN(C)C(=N)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1
InChIKey: OHAWXGAOPUKZCN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.43, ALogP 5.46, HBA 4, HBD 2, PSA 74.01, QED 0.23
Compound (SMILES): OB(O)CCc1ccc(C(F)(F)F)cc1
InChIKey: FSBSBSOGFYWNRU-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory constant was determined against class A RTEM-1 Beta-lactamase from Escherichia coli
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 217.98
Compound (SMILES): CC(C)(C)C(=O)NCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: VDMUKYJQQOEPTR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 323.87, ALogP 2.62, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCNCC1)C(=O)c1nccs1
InChIKey: QKNLMIPXSWFEPI-ZRBLBEILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin with respect to Argatroban
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 581.81, ALogP 2.47, HBA 8, HBD 3, PSA 137.57, QED 0.32
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
InChIKey: KDCXFVSFBJYAHF-XRSXFAQNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 IIIB/CEM-SS protease
Measurement: EC50 = 188.9 nM (pChEMBL 6.71999979019165)
Descriptors: MW 905.04, ALogP 4.06, HBA 14, HBD 3, PSA 253.19, QED 0.08
Compound (SMILES): OB(O)CCc1ccccc1
InChIKey: VPRUMANMDWQMNF-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory constant was determined against class A RTEM-1 Beta-lactamase from Escherichia coli
Measurement: Ki = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 149.99
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: UAIMIXFWTUOPJE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.56, ALogP 5.93, HBA 5, HBD 1, PSA 81.06, QED 0.31
Compound (SMILES): Cc1cc(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: XVSSIFVHEGZSHN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 562.63, ALogP 3.09, HBA 9, HBD 2, PSA 167, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: HZJFPSDZNNAXQU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 561.65, ALogP 3.7, HBA 8, HBD 2, PSA 154.11, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(C2CCN(C3CCCCC3O)CC2)c([N+](=O)[O-])c1
InChIKey: RESIHVZCDHJATD-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.39, ALogP 2.99, HBA 6, HBD 1, PSA 109.75, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)N(CCCCC1CCCCC1)CCc1ccc(SC(C)(C)C(=O)O)cc1
InChIKey: HTSVLIQAAVXDEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alpha ligand binding domain
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 526.74, ALogP 7.48, HBA 4, HBD 2, PSA 78.87, QED 0.21
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3ccnc3CN(C)C)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MRCOPKVFHQJAPO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.99, ALogP 5.49, HBA 6, HBD 1, PSA 67.98, QED 0.35
Compound (SMILES): CN(C)C(=N)c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1
InChIKey: WQYBFCCVCXBMJW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.41, ALogP 3.23, HBA 6, HBD 2, PSA 99.79, QED 0.39
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N3CCCC3)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: LQHYFMKRZYGPBR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.5, ALogP 5.29, HBA 4, HBD 2, PSA 74.01, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)Cc3ccccc3)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: HKEIZDYCHZJQBJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 509.56, ALogP 6.32, HBA 4, HBD 2, PSA 74.01, QED 0.21
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)CCN(C)C)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: VJPICVBZJDEWID-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 490.56, ALogP 4.68, HBA 5, HBD 2, PSA 77.25, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YDJJJLRMDHQNAD-ZAEVPVSDSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1163.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VEVVMDQLLOYHRW-BEFCUUIGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1165.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: FGWCSMBTTZBLIY-KIERVWCNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 1199.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NO)cc1
InChIKey: PZDXVWHARMAVPZ-GFCCVEGCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 443.32, ALogP 2.54, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c([N+](=O)[O-])c2)[C@H](C)C(=O)NO)cc1
InChIKey: SKFPUMSNQFTCEZ-LLVKDONJSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.87, ALogP 2.34, HBA 7, HBD 2, PSA 139.08, QED 0.36
Compound (SMILES): CCN1CCCCC1c1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: RWJCXWVQRSSDLR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.52, ALogP 4.03, HBA 4, HBD 1, PSA 62.4, QED 0.83
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)s2)n(-c2cc3ccccc3cc2F)n1
InChIKey: NQJIMQBBJVOKTL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 421.5, ALogP 4.67, HBA 5, HBD 2, PSA 74.01, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2)n(-c2cc3ccccc3cc2F)n1
InChIKey: PFBNWRQUGLWZGZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 415.47, ALogP 4.61, HBA 4, HBD 2, PSA 74.01, QED 0.38
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N3CCCCC3)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: WALUKQCOBHHACZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 533.63, ALogP 4.94, HBA 6, HBD 2, PSA 108.15, QED 0.28
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: ZSCGTZBZPKJLMG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 556.66, ALogP 5.86, HBA 6, HBD 1, PSA 84.3, QED 0.27
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: WPQUSTXDJJWMBZ-LXLYTFERSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.7, ALogP 6.36, HBA 3, HBD 1, PSA 43.78, QED 0.37
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O
InChIKey: PKNYXWMTHFMHKD-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 502.77, ALogP 7.28, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CN1CCN=C1c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1
InChIKey: KKUWKXIQHCWWOJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 499.44, ALogP 5.27, HBA 5, HBD 1, PSA 62.52, QED 0.39
Compound (SMILES): O=C(O)c1ccc(CCB(O)O)cc1
InChIKey: RHVWEVVYPHHZKS-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory constant was determined against class A RTEM-1 Beta-lactamase from Escherichia coli
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 194
Compound (SMILES): Cc1ccc(CCB(O)O)cc1
InChIKey: UCNGPRDZLFWXRL-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory constant was determined against class A RTEM-1 Beta-lactamase from Escherichia coli
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 164.01
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N3CCC3)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: QOOHZKNFUNSLBV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.47, ALogP 4.9, HBA 4, HBD 2, PSA 74.01, QED 0.35
Compound (SMILES): O=C(CN1C(=O)[C@@H](NC(=O)c2ccccc2)CN(C(=O)CCc2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: GWZOQIZRODZXML-YXHHPBIRSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was tested for inhibitory activity against IL-1 beta converting enzyme
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 570.6, ALogP 1.55, HBA 7, HBD 3, PSA 145.35, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)N(CCc2ccc(SC(C)(C)C(=O)O)cc2)CCc2ccc(-c3ccccc3)cc2)c(OC)c1
InChIKey: OSXSWKJPLURCCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alpha ligand binding domain
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 598.77, ALogP 7.65, HBA 5, HBD 2, PSA 88.1, QED 0.15
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCc2ccc(-c3ccccc3)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)O
InChIKey: UIEUQFZYZPCSHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alpha ligand binding domain
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 607.6, ALogP 8.94, HBA 3, HBD 2, PSA 69.64, QED 0.17
Compound (SMILES): CCCCCCCN(CCc1ccc(SC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: KYQNYMXQHLMADB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory activity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.63, ALogP 6.97, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UDVWJPDPXIDQSA-KYEQORJLSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1084.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YAZAJHJQDUBMJS-QNHPQKGZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1140.26
Compound (SMILES): CCN1CCCC1c1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: PWMDANRQWZFAPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the [3H]spiperone binding to striatum Dopamine receptor D2 was determined in rat
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 362.5, ALogP 3.64, HBA 4, HBD 1, PSA 62.4, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Br)cc3)[nH]c3ccc(C)cc23)CC1
InChIKey: GBKKWZGWXVLYRP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.48, ALogP 6.2, HBA 3, HBD 1, PSA 48.57, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: NMRULGHWGDHFNT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.58, ALogP 3.82, HBA 7, HBD 1, PSA 96.66, QED 0.44
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: PIMDCSFYCNCKQH-MDJVWYHASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 966.06, ALogP -2.37, HBA 12, HBD 11, PSA 347.94, QED 0.05
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N3CCCCC3)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: DYJHCTNNQAYHCI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.53, ALogP 5.68, HBA 4, HBD 2, PSA 74.01, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2cc3ccccc3cc2F)n1
InChIKey: VQAMYEMWIZFFPW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 501.54, ALogP 4.43, HBA 6, HBD 2, PSA 119.97, QED 0.37