lovingscience/chembl-v37-raw-activities huggingface dataset:
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]- Ketanserin from rat cortex 5-hydroxytryptamine 2A receptor
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]- Ketanserin from rat cortex 5-hydroxytryptamine 2A receptor
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.95, ALogP 3.79, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C)c(N3CCN(C)CC3)c2)ccc1Br
InChIKey: YYJIQHFSSLTJFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
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: 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 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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki < 10000 nM (pChEMBL 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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 365.95, ALogP 3.79, HBA 3, HBD 1, PSA 35.58, QED 0.71
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: Binding affinity against Coagulation factor X
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 502.98, ALogP 5.63, HBA 6, HBD 1, PSA 67.98, 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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its binding affinity against opioid receptor mu using [3H]DAGO as radioligand.
Measurement: Ki = 7410 nM (pChEMBL 5.130000114440918)
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: Binding affinity for human Coagulation factor X
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 487.43, ALogP 5.46, HBA 4, HBD 2, PSA 74.01, QED 0.23
Compound (SMILES): CC(C)(C)C(=O)NCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: VDMUKYJQQOEPTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X with respect to Argatroban
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 581.81, ALogP 2.47, HBA 8, HBD 3, PSA 137.57, QED 0.32
Compound (SMILES): OB(O)CCc1ccccc1
InChIKey: VPRUMANMDWQMNF-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition constant against Chymotrypsinogen
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 149.99
Compound (SMILES): COc1ccccc1NC(=O)N(CCCCC1CCCCC1)CCc1ccc(SC(C)(C)C(=O)O)cc1
InChIKey: HTSVLIQAAVXDEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR gamma ligand binding domain
Measurement: EC50 = 320 nM (pChEMBL 6.5)
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: Binding affinity against Coagulation factor X
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 484.99, ALogP 5.49, HBA 6, HBD 1, PSA 67.98, QED 0.35
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: Binding affinity for human Coagulation factor X
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 459.5, ALogP 5.29, HBA 4, HBD 2, PSA 74.01, QED 0.32
Compound (SMILES): CCN1CCCCC1c1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: RWJCXWVQRSSDLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.52, ALogP 4.03, HBA 4, HBD 1, PSA 62.4, QED 0.83
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: Binding affinity against Coagulation factor X
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 556.66, ALogP 5.86, HBA 6, HBD 1, PSA 84.3, QED 0.27
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O
InChIKey: PKNYXWMTHFMHKD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 502.77, ALogP 7.28, HBA 3, HBD 2, PSA 69.64, QED 0.23
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR gamma ligand binding domain
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR gamma ligand binding domain
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Cotransfection activity of compound against human Peroxisome proliferator activated receptor alpha was determined
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 492.63, ALogP 6.97, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CCN1CCCC1c1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: PWMDANRQWZFAPB-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.5, ALogP 3.64, HBA 4, HBD 1, PSA 62.4, QED 0.85
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: Binding affinity for human Coagulation factor X
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 505.58, ALogP 3.82, HBA 7, HBD 1, PSA 96.66, QED 0.44
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: Binding affinity for human Coagulation factor X
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 473.53, ALogP 5.68, HBA 4, HBD 2, PSA 74.01, QED 0.3
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-KMHRMNHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat Opioid receptor mu 1
Measurement: Ki = 146.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
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-NWOHMYAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: YPPRCUDGBIDEFW-PEAOEFARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its binding affinity against opioid receptor mu using [3H]DAGO as radioligand.
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 937.13, ALogP 0.33, HBA 12, HBD 11, PSA 329.92, QED 0.04
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-FHYMNYCVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its binding affinity against opioid receptor mu using [3H]DAGO as radioligand.
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
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](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: UTZUXRKYGNWFEH-CHEANQQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its binding affinity against opioid receptor mu using [3H]DAGO as radioligand.
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 895.05, ALogP -0.84, HBA 12, HBD 11, PSA 329.92, QED 0.05
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3ccnc3CN(C)C)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: DPLRRZRCKVWXJJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 546.63, ALogP 4.38, HBA 8, HBD 1, PSA 102.12, QED 0.33
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MTGLNKLJXIUNBV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 513.02, ALogP 7.11, HBA 4, HBD 1, PSA 50.16, QED 0.26
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)O
InChIKey: KPQTVIWBNKRVSR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR gamma ligand binding domain
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 565.61, ALogP 8.78, HBA 3, HBD 2, PSA 69.64, QED 0.2
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)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: COFTYEBEOOYCDC-KTHKGSMISA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I-Tyr10] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1196.37
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](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SQQZSWBNZZDEAJ-ILJNECBNSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1170.33
Compound (SMILES): NC(N)=NC[C@H](N)C(=O)O
InChIKey: XNBJHKABANTVCP-REOHCLBHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 146.15, ALogP -2.33, HBA 3, HBD 4, PSA 127.72, QED 0.26
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)Nc2cccc(C#N)c2)cc1)C(=O)O
InChIKey: VETZYZSDTFDNPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR gamma ligand binding domain
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 521.73, ALogP 7.34, HBA 4, HBD 2, PSA 93.43, QED 0.23
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: RSFAKFNRGNVKNY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 462.46, ALogP 4.23, HBA 5, HBD 1, PSA 76.46, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(=O)O)cc2)cc1[N+](=O)[O-]
InChIKey: LRLDBAWAMQJEFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR gamma ligand binding domain
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 555.74, ALogP 7.69, HBA 5, HBD 2, PSA 112.78, QED 0.11
Compound (SMILES): Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2
InChIKey: CELYMPNBUOGKMD-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cells after 60 mins
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 322.45, ALogP 2.98, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-IAGOWNOFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(CCCN3CCN(c4cccc(Cl)c4)CC3)c3ccccc32)cc1
InChIKey: RMNIFYDDXMZEBG-NHFJDJAPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]- Ketanserin from rat cortex 5-hydroxytryptamine 2A receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.03, ALogP 5.45, HBA 4, HBD 0, PSA 36.02, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cccc(B(O)O)c1
InChIKey: ZNRGSYUVFVNSAW-UHFFFAOYSA-N
Target: Subtilisin BL (SINGLE PROTEIN), Bacillus lentus
UniProt: P29599
Assay: Competitive inhibition of Subtilisin BL M222S-mutated enzyme from Bacillus lentus
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 166.93
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: FXGWYXPHUQWSQF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 577.66, ALogP 5.2, HBA 7, HBD 1, PSA 115.2, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: VTIFDOBLLNTLSJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 495.03, ALogP 6.97, HBA 4, HBD 1, PSA 50.16, QED 0.28
Compound (SMILES): O=C(O)CN[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC1CCNCC1)C(=O)c1nccs1
InChIKey: QFBJIZXHKQTLTR-KBEVGPIXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X with respect to Argatroban
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 597.78, ALogP 2.94, HBA 8, HBD 5, PSA 149.52, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)O)cc1
InChIKey: LPNBBFKOUUSUDB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor (unknown origin) incubated for 1 hr in presence of (+)SKF10047 by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 136.15, ALogP 1.69, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(CCCN3CCN(c4cccc(Cl)c4)CC3)c3ccccc32)cc1
InChIKey: RMNIFYDDXMZEBG-OOAXWGSJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]- Ketanserin from rat cortex 5-hydroxytryptamine 2A receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488.03, ALogP 5.45, HBA 4, HBD 0, PSA 36.02, QED 0.42
Compound (SMILES): O=C1/C(=C\c2cccs2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: AFHGICYMZHHOKC-CLCOLTQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]- Ketanserin from rat cortex 5-hydroxytryptamine 2A receptor
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 464.03, ALogP 5.5, HBA 4, HBD 0, PSA 26.79, QED 0.45
Compound (SMILES): O=C1/C(=C/c2ccccc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: SVSXJEHCGDMBTP-LHLOQNFPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]- Ketanserin from rat cortex 5-hydroxytryptamine 2A receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 458, ALogP 5.44, HBA 3, HBD 0, PSA 26.79, QED 0.46
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: YXSYVMVOVUKREN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 468.51, ALogP 5.99, HBA 4, HBD 2, PSA 72.94, QED 0.33
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCc2ccc(-c3ccccc3)cc2)C(=O)NC2CCCCC2)cc1)C(=O)O
InChIKey: YPCVJZIGKJSYKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR gamma ligand binding domain
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 544.76, ALogP 7.44, HBA 3, HBD 2, PSA 69.64, QED 0.25
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
InChIKey: UNRHXEPDKXPRTM-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 1.7, HBA 5, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: DFEVWZOTMIUMOV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 522.56, ALogP 3.49, HBA 7, HBD 1, PSA 110.6, QED 0.43
Compound (SMILES): Cc1cc(C)c(NC(=O)N(CCc2ccc(SC(C)(C)C(=O)O)cc2)CCc2ccc(-c3ccccc3)cc2)cc1C
InChIKey: HOGWWJJFMIOPET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR gamma ligand binding domain
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 580.79, ALogP 8.55, HBA 3, HBD 2, PSA 69.64, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: OSHKKYSYOUUOFF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.39, ALogP 5.09, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)=C(O)O1
InChIKey: JUOQYFXFIPHIFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 558.7, ALogP 6.78, HBA 6, HBD 2, PSA 116.49, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCC3c3ccccc3)[nH]2)c1
InChIKey: XKRYBGZHAIRWAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.57, ALogP 4.82, HBA 4, HBD 1, PSA 62.4, QED 0.59
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: BGEAJJAWRXRQLO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 412.56, ALogP 4.51, HBA 4, HBD 1, PSA 62.4, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(C(C)N3CCCCCC3)[nH]2)c1
InChIKey: UFIWJALMIXDJPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.55, ALogP 4.42, HBA 4, HBD 1, PSA 62.4, QED 0.79
Compound (SMILES): CCN1CCCCCC1c1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: QHUAVXDRCSLDHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.55, ALogP 4.42, HBA 4, HBD 1, PSA 62.4, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCC3)[nH]2)c1
InChIKey: IZVVXKITHMHHRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.47, ALogP 3.08, HBA 4, HBD 1, PSA 62.4, QED 0.87
Compound (SMILES): O=C(O)c1ccc(Cl)cc1
InChIKey: XRHGYUZYPHTUJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 156.57, ALogP 2.04, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=C(O)c1ccc(Cl)c(Cl)c1
InChIKey: VPHHJAOJUJHJKD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 191.01, ALogP 2.69, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)=C(O)O1
InChIKey: WISKNICWMTXQNX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 584.74, ALogP 7.46, HBA 6, HBD 2, PSA 105.59, QED 0.19
Compound (SMILES): CN1CCN(c2c3c(nc(N)n4nc(-c5ccco5)nc34)nn2C)CC1
InChIKey: ZJDDZFRXMHNEHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 353.39, ALogP 0.6, HBA 10, HBD 1, PSA 106.54, QED 0.56
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: FDZAPFIWXGZZEY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 664.78, ALogP 7.43, HBA 7, HBD 1, PSA 76.34, QED 0.17
Compound (SMILES): CCC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: XWMQCIPHPXPSTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Tested for antagonist concentration required to inhibit specific binding of [125I]leuprorelin to Leutinizing releasing hormone receptor in monkey (chinese hamster ovary (CHO) cells)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 650.75, ALogP 7.19, HBA 7, HBD 1, PSA 76.34, QED 0.17
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(C(C)N3CCCCC3)[nH]2)c1
InChIKey: YHRNVXAUNZJNND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 376.52, ALogP 4.03, HBA 4, HBD 1, PSA 62.4, QED 0.83
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3)[nH]2)c1
InChIKey: LXYDWPGIKXXMMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.52, ALogP 3.86, HBA 4, HBD 1, PSA 62.4, QED 0.83
Compound (SMILES): COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: QTQAWLPCGQOSGP-KSRBKZBZSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from recombinant human Trap-1 after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 560.64, ALogP 2.41, HBA 9, HBD 3, PSA 163.48, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(nc(C3CCCC3)n2C)n(C)c1=O
InChIKey: OPZSOXDVIPQMSR-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 fat cell membrane
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 262.31, ALogP 0.63, HBA 6, HBD 0, PSA 61.82, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(C(C)N3CCCC3)[nH]2)c1
InChIKey: BRDXGAAIKJJGNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.5, ALogP 3.64, HBA 4, HBD 1, PSA 62.4, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCCC3c3ccccc3)[nH]2)c1
InChIKey: QIKNEDWYBRZNKC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 466.65, ALogP 5.99, HBA 4, HBD 1, PSA 62.4, QED 0.46
Compound (SMILES): CCCSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIKey: RZTHAJGTOALPFX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 329.39, ALogP 2.36, HBA 9, HBD 1, PSA 100.06, QED 0.57
Compound (SMILES): CC[C@](OC)(C(=O)OC)c1cc(F)cc(OCc2ccc3ccccc3c2)c1
InChIKey: YOFHXPYZDXQNER-HSZRJFAPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase from human whole blood
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.43, ALogP 4.98, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): COc1ccc(B(O)O)cc1
InChIKey: VOAAEKKFGLPLLU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 151.96
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3c3ccccc3)[nH]2)c1
InChIKey: SUOCMIKXLFKQTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.62, ALogP 5.6, HBA 4, HBD 1, PSA 62.4, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCOCC3)[nH]2)c1
InChIKey: YNJUKWRUPNSFLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 364.47, ALogP 2.32, HBA 5, HBD 1, PSA 71.63, QED 0.85
Compound (SMILES): CSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIKey: SKDHZLVHBMCDJG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 301.34, ALogP 1.58, HBA 9, HBD 1, PSA 100.06, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: MLPOWHAMUPIMTC-XCQLYXDWSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30277
Assay: Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes
Measurement: IC50 ~ 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 1715
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: MQVPACXYSJDEHQ-TVASZCQJSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30277
Assay: Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1626.89
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(CCC)c1=O
InChIKey: VAZMYOMAKIDPPO-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 fat cell membrane
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 406.46, ALogP 1.63, HBA 8, HBD 1, PSA 116.19, QED 0.62
Compound (SMILES): CC[C@@](OC)(C(=O)OC)c1cc(F)cc(OCc2ccc3ccccc3c2)c1
InChIKey: YOFHXPYZDXQNER-QHCPKHFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase from human whole blood
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.43, ALogP 4.98, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): COC1(c2nccs2)CCc2c(OCc3ccc4ccccc4c3)cccc21
InChIKey: AECQNBRCHXOCPU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44
Compound (SMILES): CC[C@@](OC)(c1cc(F)cc(OCc2ccc3c(ccc(=O)n3C)c2)c1)c1nccs1
InChIKey: LKADLMFAUZHGIW-XMMPIXPASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase from human whole blood
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.52, ALogP 5.01, HBA 6, HBD 0, PSA 53.35, QED 0.41
Compound (SMILES): CC[C@@](OC)(c1cc(F)cc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: XVKSBHTYCOTLRR-XMMPIXPASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase from human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 6.31, HBA 4, HBD 0, PSA 31.35, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC3)[nH]2)c1
InChIKey: XAJQNKDFXICIIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.5, ALogP 3.47, HBA 4, HBD 1, PSA 62.4, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC3c3ccccc3)[nH]2)c1
InChIKey: SKMONACLVOEHQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 438.59, ALogP 5.21, HBA 4, HBD 1, PSA 62.4, QED 0.55
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1c1ccsc1
InChIKey: BROFGDYGYPYIGK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 4.42, HBA 3, HBD 1, PSA 41.46, QED 0.74
Compound (SMILES): CC[C@](OC)(c1cc(F)cc(OCc2ccc3c(ccc(=O)n3C)c2)c1)c1nccs1
InChIKey: LKADLMFAUZHGIW-DEOSSOPVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase from human whole blood
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 438.52, ALogP 5.01, HBA 6, HBD 0, PSA 53.35, QED 0.41
Compound (SMILES): COC1(c2nccs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21
InChIKey: PHWUGPWQJTXVQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for the inhibition of 5-lipoxygenase (5-LPO) in rat basophilic leukemia (RBL) cells.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44
Compound (SMILES): CN1CC(CC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c2ccccc21
InChIKey: OHOJWIUYNABDSD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.51, ALogP 4.49, HBA 3, HBD 0, PSA 35.91, QED 0.65
Compound (SMILES): CCN(CC)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: VMATXNORBZBLAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 350.48, ALogP 3.33, HBA 4, HBD 1, PSA 62.4, QED 0.79
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: ZNXLNNNVJQDRJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibition of HIV protease triple mutant (Q7K/L33I/L63I)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 537.68, ALogP 5.65, HBA 7, HBD 2, PSA 110.52, QED 0.33
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)nn12
InChIKey: XLBXRUMMNFWOOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 630.45, ALogP 4.59, HBA 9, HBD 2, PSA 125.25, QED 0.24
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc21
InChIKey: WMCRKIQEUJBCRC-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 fat cell membrane
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 350.36, ALogP 0.74, HBA 6, HBD 3, PSA 137.91, QED 0.59
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1Cc1ccsc1
InChIKey: JFUAXQQSIMTDOD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.42, ALogP 4.29, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1Cc1ccc2ccccc2c1
InChIKey: DJLHFAWVRFCKPO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.9, ALogP 5.89, HBA 2, HBD 1, PSA 41.46, QED 0.45
Compound (SMILES): CCC(OC)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: XYRDHZXSQUWVCD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in mouse macrophages.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.52, ALogP 6.18, HBA 4, HBD 0, PSA 31.35, QED 0.38
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1Cc1cccc2ccccc12
InChIKey: HFVKRGHHAJMOEY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.9, ALogP 5.89, HBA 2, HBD 1, PSA 41.46, QED 0.45
Compound (SMILES): COc1cc2c(cc1OCCN(C)C)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2
InChIKey: AXGKNTNGRRGWAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.61, ALogP 5.17, HBA 7, HBD 0, PSA 80.93, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc(-c3nc4c5cnn(CCc6ccccc6)c5nc(N)n4n3)o2)CC1
InChIKey: GMZHGYVDAKKQIT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.54, ALogP 2.31, HBA 10, HBD 1, PSA 106.54, QED 0.41
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2[nH]cnc21
InChIKey: GMSNIKWWOQHZGF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 166.14, ALogP -1.05, HBA 4, HBD 2, PSA 83.54, QED 0.52
Compound (SMILES): CCCn1c(=O)c2c(nc(C3CCCCC3)n2C)n(CCC)c1=O
InChIKey: AMDFTERSBYGODM-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 fat cell membrane
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 332.45, ALogP 2.76, HBA 6, HBD 0, PSA 61.82, QED 0.85
Compound (SMILES): CCCn1c(=O)c2c(nc(C3CCCC3)n2C)n(CCC)c1=O
InChIKey: IEKYXRLUXURDTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 318.42, ALogP 2.37, HBA 6, HBD 0, PSA 61.82, QED 0.85
Compound (SMILES): CC[C@@](COC)(OC)c1cc(F)cc(OCc2ccc3c(ccc(=O)n3C)c2)c1
InChIKey: XYOCJTXGNAJTKG-QHCPKHFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase from human whole blood
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.46, ALogP 4.15, HBA 5, HBD 0, PSA 49.69, QED 0.57
Compound (SMILES): CC[C@](OC)(c1cc(F)cc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: XVKSBHTYCOTLRR-DEOSSOPVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase from human whole blood
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 407.51, ALogP 6.31, HBA 4, HBD 0, PSA 31.35, QED 0.36