lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: SKPQWJYRAXPOCN-IRLDBZIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 365.48, ALogP 4.28, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): Cc1ccc(C)c(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1
InChIKey: CVZBWJAXPTZWBP-IRLDBZIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.48, ALogP 4.28, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: RMHYEVXCHZYYBT-WEMQTCASSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 456.52, ALogP 7.51, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): O=C(CCCN1CCC(CCc2c[nH]c3ccccc23)CC1)c1ccc(F)cc1
InChIKey: DLNHKFQPIHQHPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.52, ALogP 5.61, HBA 2, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F
InChIKey: OSOFHOJXMMUQCJ-CAMMJAKZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was evaluated In vitro for inhibition of human neutrophil elastase
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 542.56, ALogP 2.07, HBA 6, HBD 3, PSA 133.91, QED 0.41
Compound (SMILES): O=C(/C=C\N(O)Cc1ccc(-c2ccccc2)cc1)c1ccsc1
InChIKey: UDTOXMMABUCTTR-BENRWUELSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.43, ALogP 5, HBA 4, HBD 1, PSA 40.54, QED 0.39
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(CCc3ccc(Cl)cc3)ccc2C1
InChIKey: XJCNAPNYTSUCIR-XMMPIXPASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.98, ALogP 6.1, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(CCc3ccc(NS(C)(=O)=O)cc3)c2OC)C1
InChIKey: ZINAGLZHGNCAAM-XMMPIXPASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.67, ALogP 4.83, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): CCCN(CCC)C1CCc2cc(CS(=O)(=O)c3ccc(OC)cc3)ccc2C1
InChIKey: HUXFXXWYIRBVJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 415.6, ALogP 4.65, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): CN(C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C)c1ccccc1
InChIKey: JETPGMSWLKMQAI-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.45, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): CCCCOc1c(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: ITYAECDCSRCTFW-VPQGWKRMSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 402.55, ALogP 7.4, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: KAOGXHSPGLGKAE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 259.42, ALogP 4.67, HBA 2, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(CCc3ccc(/C(C)=N\O)cc3)ccc2C1
InChIKey: GFAFSCXGLIXHFV-QJAFFKISSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 392.59, ALogP 5.65, HBA 3, HBD 1, PSA 35.83, QED 0.34
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(CCc3ccc(C(C)=O)cc3)ccc2C1
InChIKey: RHNRGRRBWOZBRT-AREMUKBSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 377.57, ALogP 5.65, HBA 2, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cc(CCc3ccc(Cl)cc3)ccc2C1
InChIKey: XJCNAPNYTSUCIR-DEOSSOPVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 369.98, ALogP 6.1, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): O=C(O)c1cc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: KQKQMDNBLKHSEQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 285.73, ALogP 4.04, HBA 2, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): O=C(O)c1c(C(=O)O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: OKRVKTSEZMPOFP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 364.18, ALogP 4.39, HBA 3, HBD 2, PSA 79.53, QED 0.72
Compound (SMILES): CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: XADPPDMHSMASPD-DHIUTWEWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.59, ALogP 2.61, HBA 5, HBD 4, PSA 126.31, QED 0.32
Compound (SMILES): O=C(O)c1cc2ccc(-c3ccccc3)cc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: BFJLNYDHXKOGTP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 396.27, ALogP 6.36, HBA 2, HBD 1, PSA 42.23, QED 0.44
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(=O)OC)C(C)C
InChIKey: LMBCPECAZNCURR-XSWJXKHESA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Binding affinity against human Elastase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.56, ALogP -1.18, HBA 9, HBD 3, PSA 177.28, QED 0.21
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: GLEKDCYUGXACTA-WSMBLCCSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was evaluated In vitro for inhibition of human neutrophil elastase
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.52, ALogP 0.21, HBA 7, HBD 3, PSA 150.98, QED 0.33
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2c(C)cn(Cc3ccc(C(=O)O)cc3OC)c2c1
InChIKey: VAFLVENDMNCIMN-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes using [3H]LTD4 as radio ligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 422.53, ALogP 4.87, HBA 4, HBD 2, PSA 80.56, QED 0.52
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of human erythrocytes
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)OC
InChIKey: FVAHUQQSETWKRH-ZULIPRJHSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Binding affinity against rat Cathepsin G
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 560.6, ALogP -0.59, HBA 9, HBD 3, PSA 177.28, QED 0.21
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3Cl)c2n1
InChIKey: OAAFTZUDQXISKK-BIUQSXLLSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 638.56, ALogP 7.18, HBA 6, HBD 1, PSA 97.31, QED 0.16
Compound (SMILES): CCCN(CCC)C1CCc2cc(CN(C(N)=O)c3ccc(OC)cc3)ccc2C1
InChIKey: AGQAAIRBRCRFGB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.57, ALogP 4.76, HBA 3, HBD 1, PSA 58.8, QED 0.65
Compound (SMILES): CCCCC(CC)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C
InChIKey: DZAWPFCCIZVOPI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 603.78, ALogP 6.15, HBA 6, HBD 2, PSA 106.5, QED 0.19
Compound (SMILES): CCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: ZTPIVFSAHJOUHQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 273.44, ALogP 5.06, HBA 2, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccc(C(C)=O)cc3)ccc2C1
InChIKey: RHNRGRRBWOZBRT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.57, ALogP 5.65, HBA 2, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)C(=O)O
InChIKey: ZMIWAKUMMBGJMQ-IMIFBBOLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human Neutrophil Elastase
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 424.45, ALogP -1.35, HBA 6, HBD 3, PSA 153.19, QED 0.43
Compound (SMILES): N#Cc1c(C(=O)O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: GZFVSBWRIHKSNM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.19, ALogP 4.57, HBA 3, HBD 1, PSA 66.02, QED 0.76
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccccc2)Oc2ccccc21
InChIKey: BWAAOARPNKBGHD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 406.57, ALogP 5.59, HBA 3, HBD 0, PSA 32.78, QED 0.56
Compound (SMILES): O=C(O)c1cc2cc(-c3ccccc3)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: RPKPWZCBWVGSCQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 396.27, ALogP 6.36, HBA 2, HBD 1, PSA 42.23, QED 0.44
Compound (SMILES): O=C(O)c1cc2c(-c3ccccc3)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: RJWFHPXVPVCBPQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 396.27, ALogP 6.36, HBA 2, HBD 1, PSA 42.23, QED 0.44
Compound (SMILES): COc1ccc(Cn2c(C(=O)O)cc3cc(Cl)ccc32)cc1
InChIKey: APLJFWYNARKWQQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.76, ALogP 4.05, HBA 3, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): O=C(O)c1cc2cc(Cl)ccc2n1Cc1cccc([N+](=O)[O-])c1
InChIKey: URIPRBWIMMFNFA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 330.73, ALogP 3.95, HBA 4, HBD 1, PSA 85.37, QED 0.58
Compound (SMILES): N#Cc1cccc(Cn2c(C(=O)O)cc3cc(Cl)ccc32)c1
InChIKey: CWCGFNQAAABKCR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.74, ALogP 3.91, HBA 3, HBD 1, PSA 66.02, QED 0.8
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: RGSIFPCCTSSAKZ-CAMMJAKZSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Binding affinity against rat Cathepsin G
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 570.57, ALogP 0.8, HBA 7, HBD 3, PSA 150.98, QED 0.31
Compound (SMILES): CS(=O)(=O)c1cccc2c1cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1
InChIKey: TWTFQINVQDEDNP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 398.27, ALogP 4.1, HBA 4, HBD 1, PSA 76.37, QED 0.72
Compound (SMILES): COc1cccc(Cn2c(C(=O)O)cc3cc(Cl)ccc32)c1
InChIKey: GPOKALMQWKCZPG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 315.76, ALogP 4.05, HBA 3, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCC(C)C)cc12
InChIKey: GRTOTDBQAPQWRX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes using [3H]LTD4 as radio ligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 547.68, ALogP 4.59, HBA 6, HBD 2, PSA 106.5, QED 0.32
Compound (SMILES): O=C(O)c1cc2ccccc2n1Cc1ccc(-c2ccccc2)cc1
InChIKey: RXLDOBATCSHHPB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.38, ALogP 5.05, HBA 2, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): O=C(O)c1cc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: DMYKGVVMHICOSW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 320.18, ALogP 4.69, HBA 2, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CO)Cc1ccc2ccccc2c1)C1CCNCC1
InChIKey: VNIUJXIQHVIAKB-LOYHVIPDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 509.65, ALogP 3.74, HBA 4, HBD 4, PSA 90.46, QED 0.28
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3ccccc23)C1=O
InChIKey: SRSVTFJNRBAZHP-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 336.38, ALogP 3, HBA 6, HBD 1, PSA 75.19, QED 0.74
Compound (SMILES): CCCC(C)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C
InChIKey: ZAOCNYLGQUFOEX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 575.73, ALogP 5.37, HBA 6, HBD 2, PSA 106.5, QED 0.25
Compound (SMILES): CCCCCCC(C)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C
InChIKey: BNGMIHWEUCAUQB-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 617.81, ALogP 6.54, HBA 6, HBD 2, PSA 106.5, QED 0.16
Compound (SMILES): CCCCC(CC)NC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C
InChIKey: VZCHRJKLEWWMRL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 589.76, ALogP 5.9, HBA 6, HBD 2, PSA 106.5, QED 0.21
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)C(F)(F)F
InChIKey: DLOFUPNOARUTLN-IMIFBBOLSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Binding affinity against human Elastase
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 448.44, ALogP 0.13, HBA 5, HBD 2, PSA 115.89, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)C(F)(F)F
InChIKey: WGJCUKQNQHAXLF-GMOBBJLQSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Binding affinity against human Elastase
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 422.4, ALogP -0.36, HBA 5, HBD 3, PSA 124.68, QED 0.52
Compound (SMILES): COC(=O)CCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)OC)C(C)C
InChIKey: CCUSXDIMFHXKJJ-IPJJNNNSSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Binding affinity against human Cathepsin G
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 517.58, ALogP 0.54, HBA 8, HBD 2, PSA 148.18, QED 0.3
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccc(Cl)c(Cl)c2)Oc2ccccc21
InChIKey: WMQKPPPXTMEXKK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 475.46, ALogP 6.89, HBA 3, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccccc2Cl)Oc2ccccc21
InChIKey: LUSCJUZTUPFLPT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.02, ALogP 6.24, HBA 3, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): CCCc1cn(Cc2ccc(C(=O)O)cc2OC)c2cc(C(=O)NCC(CC)CC)ccc12
InChIKey: SUZZAFZXCNRRRO-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 450.58, ALogP 5.51, HBA 4, HBD 2, PSA 80.56, QED 0.4
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(N=C=S)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: HLCHHTQVTBACKD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its effect towards [3H]DPDPE binding to Opioid receptor delta 1 at 4 nM concentration expressed as dissociation constant
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 471.58, ALogP 4.31, HBA 6, HBD 3, PSA 81.08, QED 0.39
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(N=C=S)c5c4CC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: STPBFHDXZHEIEM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its effect towards [3H]DPDPE binding to Opioid receptor delta 1 at 4 nM concentration expressed as dissociation constant
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 471.58, ALogP 4.31, HBA 6, HBD 3, PSA 81.08, QED 0.39
Compound (SMILES): NCCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: XVHSCIPOAOUAJI-RLDRNQAHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]DAMGO (mu) on guinea pig brain membranes
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 586.69, ALogP 2.88, HBA 7, HBD 6, PSA 161.14, QED 0.21
Compound (SMILES): NCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: UTJUZGQNYUMWPT-MZFPFZBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]DAMGO (mu) on guinea pig brain membranes
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 572.66, ALogP 2.49, HBA 7, HBD 6, PSA 161.14, QED 0.24
Compound (SMILES): Cc1ccc(C2Oc3ccccc3N(CCCCCN3C(C)CCCC3C)C2=O)cc1
InChIKey: WKDRRRCCFURGGM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.6, ALogP 5.89, HBA 3, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): CCCN(CCC)C1CCc2cc(CN(C(C)=O)c3ccc(OC)cc3)ccc2C1
InChIKey: KRBRCRMUFRFNGT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.59, ALogP 5.23, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): N=C(N)c1cccc(C2Oc3ccccc3N(CCCCCN3CCOCC3)C2=O)c1
InChIKey: HTSLTPZBBZPAAC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 422.53, ALogP 2.94, HBA 5, HBD 2, PSA 91.88, QED 0.39
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2c(C)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChIKey: KKKICXMJEOBXGI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 575.73, ALogP 5.6, HBA 6, HBD 2, PSA 106.5, QED 0.24
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccc(C(N)=O)cc3)ccc2C1
InChIKey: DLERAOZJAKJMFQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.56, ALogP 4.55, HBA 2, HBD 1, PSA 46.33, QED 0.7
Compound (SMILES): Cc1ccc(Cn2c(C(=O)O)cc3cc(Cl)ccc32)cc1Cl
InChIKey: JUBWVDBPOGPBSD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 334.2, ALogP 5, HBA 2, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): Cc1ccc(Cn2c(C(=O)O)cc3cc(Cl)ccc32)cc1C
InChIKey: VAADNBJWLAGXPH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 313.78, ALogP 4.66, HBA 2, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): CCC(=O)COc1[nH]c(N)nc2ncnc1-2
InChIKey: HKHVWPUUQMFZGF-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells.
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 221.22, ALogP 0.24, HBA 6, HBD 2, PSA 106.78, QED 0.77
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccc(C(=O)O)cc3)ccc2C1
InChIKey: JPBDEYGIEOZDGD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 379.54, ALogP 5.15, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccc(O)cc3)ccc2C1
InChIKey: HLDNXAAXZRBYJW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 351.53, ALogP 5.16, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(C(O)Cc3ccc(Cl)cc3)c2OC)[C@@H]1C
InChIKey: ZSHABDJGHVJYOC-HKNRPGJNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.03, ALogP 6.17, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): NCCCC(NC(=O)c1ccc(CNc2ccc3nc(N)nc(O)c3c2Cl)cc1)C(=O)O
InChIKey: GLAMSLVXQNHCMA-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Inhibitory activity against hog liver Folyl polyglutamate synthetase (FPGS)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.91, ALogP 2.1, HBA 8, HBD 6, PSA 176.48, QED 0.28
Compound (SMILES): O=C(O)c1cc2cccc(C(F)(F)F)c2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: AVCNZVYXTKACMS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.17, ALogP 5.71, HBA 2, HBD 1, PSA 42.23, QED 0.62
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccccn5)cc4)c3Cl)c2n1
InChIKey: ICFWCGSVUFNDOK-LDADJPATSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 654.55, ALogP 6.87, HBA 6, HBD 2, PSA 113.52, QED 0.16
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccc(Cl)cc2)Oc2ccccc21
InChIKey: LKWOZWCLKKPBJR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 441.02, ALogP 6.24, HBA 3, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): NCCCC(NC(=O)c1ccc(CNc2ccc3nc(N)nc(O)c3c2F)cc1)C(=O)O
InChIKey: BFFCUPVMMUQRMT-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Inhibitory activity against hog liver Folyl polyglutamate synthetase (FPGS)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.45, ALogP 1.59, HBA 8, HBD 6, PSA 176.48, QED 0.29
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCCC(C)C)cc12
InChIKey: NOQJYYFBJXDHIJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 561.7, ALogP 4.98, HBA 6, HBD 2, PSA 106.5, QED 0.28
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NC3CCCCC3)cc12
InChIKey: MQIMEMSGFNTMJU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 573.72, ALogP 5.27, HBA 6, HBD 2, PSA 106.5, QED 0.3
Compound (SMILES): O=C(O)c1cc2cccc(F)c2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: BFIFONQPMYJRRC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 338.17, ALogP 4.83, HBA 2, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): O=C(O)c1cc2ccc(F)cc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: LOJNFRIYBAPNOH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.17, ALogP 4.83, HBA 2, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): N=C(N)c1cccc(C2Oc3ccccc3N(CCCCCN3CCCCC3)C2=O)c1
InChIKey: BSUGZKLIRUEXFN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 420.56, ALogP 4.09, HBA 4, HBD 2, PSA 82.65, QED 0.38
Compound (SMILES): CCCN(CCC)C1CCc2cc(CN(C(=O)OC)c3ccc(OC)cc3)ccc2C1
InChIKey: PNTBTATXSREBKG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 424.59, ALogP 5.45, HBA 4, HBD 0, PSA 42.01, QED 0.54
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccc(S(C)(=O)=O)cc3)ccc2C1
InChIKey: QCYUUTMUPYPDBW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.63, ALogP 4.85, HBA 3, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C(O)c1cc2cc(Cl)ccc2n1Cc1ccc(OCc2ccccc2)cc1
InChIKey: ZSXAPXAAMXLVET-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.85, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.46
Compound (SMILES): NCCCC(NC(=O)c1ccc(CNc2ccc3nc(N)nc(O)c3c2C(F)(F)F)cc1)C(=O)O
InChIKey: JZBLZTRTDODFAU-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Inhibitory activity against hog liver Folyl polyglutamate synthetase (FPGS)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.46, ALogP 2.47, HBA 8, HBD 6, PSA 176.48, QED 0.26
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)N(C)CC(C)C)cc12
InChIKey: FLLHILMBQDTZST-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 561.7, ALogP 4.93, HBA 6, HBD 1, PSA 97.71, QED 0.31
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(N=C=S)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: PHACSLSFPGYKLR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its effect towards [3H]DPDPE binding to Opioid receptor delta 1 at 4 nM concentration expressed as dissociation constant
Measurement: Kd = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 471.58, ALogP 4.31, HBA 6, HBD 3, PSA 81.08, QED 0.39
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(N=C=S)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: STOXPPZNSYPOHZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its effect towards [3H]DSLET binding to Opioid receptor delta 2 at 4 nM concentration
Measurement: Kd = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 471.58, ALogP 4.31, HBA 6, HBD 3, PSA 81.08, QED 0.39
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccc(C(=O)OCC)cc3)ccc2C1
InChIKey: QZFDRUTWOSVQBO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.6, ALogP 5.63, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CC1CCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: CYMDODRBHNOOOT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 434.58, ALogP 4.48, HBA 4, HBD 2, PSA 82.65, QED 0.36
Compound (SMILES): CC1CCCC(C)N1CCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: BRWFSWSBQBVMOE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.58, ALogP 4.48, HBA 4, HBD 2, PSA 82.65, QED 0.38
Compound (SMILES): O=C(O)c1cc2ccc(C(F)(F)F)cc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: IDOQOPTWGLKXIG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 388.17, ALogP 5.71, HBA 2, HBD 1, PSA 42.23, QED 0.62
Compound (SMILES): O=C1c2cccc(F)c2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: FVZDREXTEDTXIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.51, ALogP 4.86, HBA 3, HBD 1, PSA 56.41, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: PJYMXWDDSLXHGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.57, ALogP 5.64, HBA 3, HBD 1, PSA 56.41, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1
InChIKey: PQDJUEVCRHUXJT-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(-c3ccccc3)n4C)c2Cl)cc1
InChIKey: FVHSFVCHIJEABK-XMHGGMMESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 656.57, ALogP 6.28, HBA 6, HBD 2, PSA 105.56, QED 0.17
Compound (SMILES): COc1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4cccc(C)n4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: UFEKNFOQGIREOW-DDLQZHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 670.81, ALogP 6.03, HBA 6, HBD 3, PSA 115.23, QED 0.16
Compound (SMILES): O=C(Nc1ccccn1)c1cccc(CN2C(=O)N(Cc3cccc([N+](=O)[O-])c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: ARGINUMNBCUKGF-BIOQCECJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 671.75, ALogP 5.62, HBA 7, HBD 3, PSA 149.14, QED 0.12
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: RYPMMFFNVUMBFD-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 620.79, ALogP 5.18, HBA 5, HBD 4, PSA 119.13, QED 0.19
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCC(C)(C)C)cc12
InChIKey: MOXQOWRFZZGECO-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 561.7, ALogP 4.98, HBA 6, HBD 2, PSA 106.5, QED 0.32
Compound (SMILES): O=C(O)c1cc2cccc([N+](=O)[O-])c2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: PJWWFTRGEFUNAD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 365.17, ALogP 4.6, HBA 4, HBD 1, PSA 85.37, QED 0.54
Compound (SMILES): O=C(O)c1cc2cc([N+](=O)[O-])ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: YTXZWIOUWVRTFN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 365.17, ALogP 4.6, HBA 4, HBD 1, PSA 85.37, QED 0.54
Compound (SMILES): O=C(O)c1cc2c([N+](=O)[O-])cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: NJBLUMDRPYYYHE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 365.17, ALogP 4.6, HBA 4, HBD 1, PSA 85.37, QED 0.54
Compound (SMILES): O=C(O)c1cc2ccc(Cl)cc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: CFZWZOOHTJWCPX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 354.62, ALogP 5.35, HBA 2, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CC1CCCC(C)N1CCCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: QDMSHMPLJZNLCK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.64, ALogP 5.26, HBA 4, HBD 2, PSA 82.65, QED 0.3
Compound (SMILES): Nc1nc(OCC2=CCC2)c2[nH]cnc2n1
InChIKey: UIGGIZYAKZTJSV-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT activity to 50% of control rate in HT-29 cell extract
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 217.23, ALogP 1.03, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): O=C(O)c1cc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: DQKTXPJNUGHTLY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 388.17, ALogP 5.71, HBA 2, HBD 1, PSA 42.23, QED 0.62
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCC3)cc1
InChIKey: XMMOSVPLCMKONF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding displacement of [125I]MCP-1 (0.14 nM) was measured on CHO cell membranes expressing human CCR2 (C-C chemokine receptor type 2)
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.65, ALogP 6.63, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(N)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)nc1
InChIKey: XUJKOFQIVYUCKQ-PASMDFPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 655.8, ALogP 5.61, HBA 6, HBD 4, PSA 132.02, QED 0.14
Compound (SMILES): COc1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: HHYBBXBBDLLGIU-PASMDFPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 656.78, ALogP 5.72, HBA 6, HBD 3, PSA 115.23, QED 0.17
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4cnccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: MZJFSOKHVVULFM-IHIHPJAWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 642.76, ALogP 4.69, HBA 7, HBD 4, PSA 144.91, QED 0.16
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ncc[nH]4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: NVANLDBYIPHGQE-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 630.75, ALogP 4.63, HBA 6, HBD 5, PSA 147.81, QED 0.14
Compound (SMILES): COCc1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(S(C)(=O)=O)c1
InChIKey: RDROHJIRLHRNAR-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.54, ALogP 3.7, HBA 6, HBD 1, PSA 89.54, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: NECJNLXOJRDELU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.48, ALogP 4.47, HBA 3, HBD 1, PSA 56.41, QED 0.48
Compound (SMILES): CCCCCC(=O)N(CC(=O)N(CC(=O)N(CC)CC(=O)N(CC(N)=O)CC(C)C)CC(C)C)Cc1ccc(CP(=O)(O)O)cc1
InChIKey: VEZNCBHCOQYDNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of binding to human ZAP-70 SH2 domain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 667.78, ALogP 2.58, HBA 6, HBD 3, PSA 181.86, QED 0.13
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4cccc(C(=O)N(C)C)c4)c3Cl)c2n1
InChIKey: FMOTVGFHOWYAHD-FOWTUZBSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 605.52, ALogP 5.92, HBA 5, HBD 1, PSA 91.84, QED 0.24
Compound (SMILES): CC(C)c1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: LZCXRMUTKSVDOD-GGAORHGYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.5, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc(CO)cc2S(C)(=O)=O)sc2ccc(F)cc12
InChIKey: FSBUSUKVSNLYOP-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 429.52, ALogP 3.05, HBA 6, HBD 2, PSA 100.54, QED 0.65
Compound (SMILES): CCC(C)(C)c1cc(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)c(OCC(F)F)c(C(C)(C)CC)c1
InChIKey: DVQNTOYQYUJEBD-OCNXMBTNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 466.58, ALogP 7.99, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccc(F)c2)cc(C(C)C)c1OCC(F)F
InChIKey: PSKQZFWERLNHPW-WBDHESBHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): Cc1nc(O)c2c(F)c(NCc3ccc(C(=O)NC(CCCN)C(=O)O)cc3)ccc2n1
InChIKey: BETGUEQQQUIULC-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Inhibitory activity against hog liver Folyl polyglutamate synthetase (FPGS)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.46, ALogP 2.32, HBA 7, HBD 5, PSA 150.46, QED 0.34