lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CC(=O)Nc1cccn(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: FKMYFNUJCZWSIB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 433.38, ALogP 1.01, HBA 7, HBD 2, PSA 123.57, QED 0.44
Compound (SMILES): CC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZUWBXGHMVKDMQO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 507.62, ALogP 1.7, HBA 5, HBD 3, PSA 136.66, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OCC(=O)NO)C1
InChIKey: IDSNWXKWAHXXNG-JGVFFNPUSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory concentration against Type V Adenyl Cyclase enzyme
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 290.28, ALogP -0.2, HBA 8, HBD 3, PSA 128.18, QED 0.4
Compound (SMILES): COc1cc(CCc2ccc(C3=Cc4ccccc4C4=NCCCN34)cc2)cc(OC)c1OC
InChIKey: PHOYZGLRYUFZJM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro PAF antagonistic activity by determining [3H]PAF binding to the PAF-receptor of human platelets
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.57, ALogP 5.46, HBA 5, HBD 0, PSA 43.29, QED 0.48
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1ccc(Oc2ccccc2)cc1
InChIKey: CLWGKJWYXFQQHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against Metabotropic glutamate receptor 2
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.46, ALogP 4.23, HBA 4, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1ccc(C(O)c2ccccc2)cc1
InChIKey: NFJXOJFSRFZJOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.49, ALogP 3.52, HBA 4, HBD 1, PSA 70.5, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)c(F)c1
InChIKey: JOLVGDBQVXAKML-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 311.36, ALogP 0.02, HBA 5, HBD 2, PSA 114.53, QED 0.72
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OCC(=O)O)C1
InChIKey: CMJHWUKNQLPVPV-JGVFFNPUSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory concentration against Type V Adenyl Cyclase enzyme
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 275.27, ALogP 0.38, HBA 7, HBD 2, PSA 116.15, QED 0.77
Compound (SMILES): Clc1ccc(CN2CCOC(COc3ccc(Cl)c4cccnc34)C2)cc1
InChIKey: CXJZXQCJAQVMSS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.31, ALogP 4.82, HBA 4, HBD 0, PSA 34.59, QED 0.61
Compound (SMILES): Nc1nc(SCCN2CCN(Cc3ccccc3Cl)CC2)nc(N)c1Cc1ccccc1O
InChIKey: PDQOUGMAZKQJHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.06, ALogP 3.5, HBA 8, HBD 3, PSA 104.53, QED 0.33
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: SNCPQBKESZHNCX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.84, ALogP 3.54, HBA 6, HBD 0, PSA 74.07, QED 0.53
Compound (SMILES): COc1cc(I)ccc1OCC1CN(Cc2ccccc2)CCO1
InChIKey: ZUEUSOPEOZVFIR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 439.29, ALogP 3.58, HBA 4, HBD 0, PSA 30.93, QED 0.64
Compound (SMILES): COc1ccccc1OCC1CN(Cc2cccc(Cl)c2)CCO1
InChIKey: GUSPDCIUVZTXMP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 347.84, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): COc1ccc(Cc2c(N)nc(SCCN3CCN(Cc4ccc(C)cc4)CC3)nc2N)cc1
InChIKey: OSETZDSYOJUHLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 478.67, ALogP 3.46, HBA 8, HBD 2, PSA 93.53, QED 0.36
Compound (SMILES): COc1cc(Cl)cc(OCC2CN(Cc3ccccc3)CCO2)c1
InChIKey: HFMBOAIOLQWSNZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 347.84, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): Nc1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCCO
InChIKey: OZADORIEZWGIIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 294.35, ALogP -0.93, HBA 6, HBD 3, PSA 140.55, QED 0.6
Compound (SMILES): Nc1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCO
InChIKey: KHXANPYDVIZTJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 280.33, ALogP -1.32, HBA 6, HBD 3, PSA 140.55, QED 0.58
Compound (SMILES): CCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3
InChIKey: ZYBBUFPKZJQNLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 450.6, ALogP 5.86, HBA 5, HBD 1, PSA 54.56, QED 0.38
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2c(F)cccc21
InChIKey: XAJRENDYYQHIBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.89, ALogP 3.19, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccc(F)cc21
InChIKey: YVRKSLRZRXECRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 2552 nM (pChEMBL 5.590000152587891)
Descriptors: MW 387.89, ALogP 3.19, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cc1cccc2c1CCN2C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: FMTZLPYHNXPXCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 3431 nM (pChEMBL 5.460000038146973)
Descriptors: MW 383.92, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1cc(CCc2ccc(C3=Cc4ccccc4C4=NC(C)CN34)cc2)cc(OC)c1OC
InChIKey: YTOKKSFEEDUKNC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro PAF antagonistic activity by determining [3H]PAF binding to the PAF-receptor of human platelets
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 454.57, ALogP 5.46, HBA 5, HBD 0, PSA 43.29, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CCCN3CCOCC3)c3ccccc23)cc1
InChIKey: VPELAYYSGMYZKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity for Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 525.7, ALogP 6.54, HBA 5, HBD 2, PSA 71.42, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CC[C@H](OCC(=O)O)C1
InChIKey: LTQZYVDQJCHOBT-SFYZADRCSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory concentration against Type V Adenyl Cyclase enzyme
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 277.28, ALogP 0.6, HBA 7, HBD 2, PSA 116.15, QED 0.84
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1
InChIKey: NSIJMHQWAMLPSA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 569.69, ALogP 3, HBA 5, HBD 3, PSA 136.66, QED 0.22
Compound (SMILES): CC(C)C(NC(=O)Cn1cc(Cc2ccc(F)cc2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: GHECFILJNTUBQJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 561.53, ALogP 4.6, HBA 6, HBD 2, PSA 106.5, QED 0.35
Compound (SMILES): Nc1nc(SCCN2CCN(Cc3ccccc3Cl)CC2)nc(N)c1Cc1ccccc1
InChIKey: XRDCDINFDKIFJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 469.06, ALogP 3.8, HBA 7, HBD 2, PSA 84.3, QED 0.38
Compound (SMILES): CC(C)(O)CCS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: CGAONTKAHYNZSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 307.39, ALogP 0.27, HBA 5, HBD 2, PSA 114.53, QED 0.81
Compound (SMILES): Cc1ccc(C2CC3CCC2CC3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: JLQQCFATUIPBTG-PXUJOYAKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.46, ALogP 3.55, HBA 4, HBD 1, PSA 51.46, QED 0.86
Compound (SMILES): Cc1ccc(-c2ccc3ccccc3c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: YAGSCRJOPNSMPV-WOJBJXKFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.43, ALogP 4.07, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2cnc(Cl)c2Cl)c2ccccc2)CC1
InChIKey: DWDIGKPVUXYARC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 586.52, ALogP 6.56, HBA 7, HBD 0, PSA 93.74, QED 0.14
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C(COP(=O)(O)O)COP(=O)(O)O
InChIKey: QVRLIRWXYXQYQU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 417.64, ALogP 0.28, HBA 9, HBD 5, PSA 189.15, QED 0.29
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC1[C@H](COP(=O)(O)O)[C@H]1COP(=O)(O)O
InChIKey: HXASCSAZFAJEGQ-YUMQZZPRSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 457.7, ALogP 0.6, HBA 9, HBD 5, PSA 189.15, QED 0.26
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccc(Cl)cc21
InChIKey: YWWSNUCDECZHPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity toward Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.34, ALogP 3.7, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: DHPCIERSEGMWPF-VDABIQECSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Glucagon receptor binding measured as 50% inhibitory concentration
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 3533.89
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: APVDLSMSAVXQON-ZJHAHSDVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Glucagon receptor binding measured as 50% inhibitory concentration
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3505.88
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: YQWSBFBPYMXNID-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 567.69, ALogP 6.41, HBA 7, HBD 0, PSA 93.74, QED 0.11
Compound (SMILES): Cc1ccc(CN2CCC(CC(=O)N3c4ccccc4CC3C)CC2)cc1F
InChIKey: KIWCIUSCRQIWET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.51, ALogP 4.71, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cc1c(C(=O)c2cccc3ccoc23)c2ccccc2n1CCN1CCOCC1
InChIKey: RZCBDNOBKGMNEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 388.47, ALogP 4.26, HBA 5, HBD 0, PSA 47.61, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)cc1
InChIKey: HLBQGOCNVGPIOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 293.37, ALogP -0.12, HBA 5, HBD 2, PSA 114.53, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(SCCCO)c(Cl)c1
InChIKey: CSTMINJJBKWREH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 281.79, ALogP 1.46, HBA 4, HBD 2, PSA 80.39, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](OCC(=O)NO)C1
InChIKey: IDSNWXKWAHXXNG-SFYZADRCSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory concentration against Type V Adenyl Cyclase enzyme
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 290.28, ALogP -0.2, HBA 8, HBD 3, PSA 128.18, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(CCCCCO)cc1
InChIKey: KFRDUIZQGPSJJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 243.33, ALogP 1.04, HBA 3, HBD 2, PSA 80.39, QED 0.73
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: BZHHPFLVFONUOE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 536.72, ALogP 6.67, HBA 5, HBD 0, PSA 50.6, QED 0.2
Compound (SMILES): CCOC(=O)c1c(CC)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: OUVBYPZNWMJZAC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.48, ALogP 4.36, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12
InChIKey: JCVNDOYUSUCLPY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12)N1CCCCC1
InChIKey: FQRMHEHVTLSROY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 388.3, ALogP 4.86, HBA 3, HBD 0, PSA 37.61, QED 0.64
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C1CC1(COP(=O)(O)O)COP(=O)(O)O
InChIKey: IKGWLEDSKVGOTE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 443.68, ALogP 0.67, HBA 9, HBD 5, PSA 189.15, QED 0.28
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H]2ON=C(C(=O)O)[C@@H]2C1
InChIKey: NTVFQKSMRLANLZ-PDJPSNROSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory constant against cloned rat Metabotropic glutamate receptor 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 214.18, ALogP -0.98, HBA 5, HBD 3, PSA 122.21, QED 0.54
Compound (SMILES): COC(=O)c1cc(S(N)(=O)=O)ccc1SCCCO
InChIKey: SYBOVEKRUUVUTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 305.38, ALogP 0.6, HBA 6, HBD 2, PSA 106.69, QED 0.45
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C[C@@H]1[C@H](COP(=O)(O)O)[C@@H]1COP(=O)(O)O
InChIKey: HXASCSAZFAJEGQ-RNLVFQAGSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 457.7, ALogP 0.6, HBA 9, HBD 5, PSA 189.15, QED 0.26
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C[C@H]1[C@H](COP(=O)(O)O)[C@@H]1COP(=O)(O)O
InChIKey: HXASCSAZFAJEGQ-WHUPJOBBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 457.7, ALogP 0.6, HBA 9, HBD 5, PSA 189.15, QED 0.26
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2cc(F)cc(F)c2)CC1
InChIKey: PXSNASRAIMXQPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 3011 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.46, ALogP 3.06, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC=C(COP(=O)(O)O)COP(=O)(O)O
InChIKey: HSEYIZMENQZQTL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 443.68, ALogP 0.67, HBA 9, HBD 5, PSA 189.15, QED 0.21
Compound (SMILES): CCN(CC)C(=O)c1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: KJWHSGYXODJKPL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 362.26, ALogP 4.79, HBA 3, HBD 0, PSA 37.61, QED 0.67
Compound (SMILES): CCCCOC(=O)CCc1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: KIRPRELEDPYDDH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.85, ALogP 4.93, HBA 4, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): COc1cc(CCc2ccc(-c3cc4ccccc4c4nnc(C)n34)cc2)cc(OC)c1OC
InChIKey: ALKLHNWCXXLKRQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro PAF antagonistic activity by determining [3H]PAF binding to the PAF-receptor of human platelets
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 453.54, ALogP 5.67, HBA 6, HBD 0, PSA 57.88, QED 0.32
Compound (SMILES): COc1cc(CCc2ccc(-c3cc4ccccc4c4nc(C)cn34)cc2)cc(OC)c1OC
InChIKey: JECYCJDICVLYQC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro PAF antagonistic activity by determining [3H]PAF binding to the PAF-receptor of human platelets
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 452.55, ALogP 6.27, HBA 5, HBD 0, PSA 44.99, QED 0.29
Compound (SMILES): COc1cc(CCc2ccc(-c3cc4ccccc4c4nccn34)cc2)cc(OC)c1OC
InChIKey: AOSZVNGZOCQVGX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro PAF antagonistic activity by determining [3H]PAF binding to the PAF-receptor of human platelets
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 438.53, ALogP 5.97, HBA 5, HBD 0, PSA 44.99, QED 0.31
Compound (SMILES): COc1cc(CCc2ccc(C3=Cc4ccsc4C4=NCCN34)cc2)cc(OC)c1OC
InChIKey: OYYDKDWZSVVUCS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro PAF antagonistic activity by determining [3H]PAF binding to the PAF-receptor of human platelets
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.57, ALogP 5.13, HBA 6, HBD 0, PSA 43.29, QED 0.5
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(C(F)(F)F)cc1N
InChIKey: JJAUMTXFZLAGOI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity on cloned Serotonin transporter
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 326.39, ALogP 4.5, HBA 3, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(C(=O)OCc5ccccc5)c34)OC21
InChIKey: RNEMFGJTTJMEDD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 454.53, ALogP 5.29, HBA 5, HBD 1, PSA 63.79, QED 0.42
Compound (SMILES): CCOC(=O)CCCCn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2cc(OC)ccc21
InChIKey: XHTDZDXBNPQPFB-MTJSOVHGSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 497.57, ALogP 3.52, HBA 7, HBD 2, PSA 129.72, QED 0.26
Compound (SMILES): COC(=O)c1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCCO
InChIKey: BBJHPXHJTKRGFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.38, ALogP -0.72, HBA 7, HBD 2, PSA 140.83, QED 0.65
Compound (SMILES): CCOC(=O)CCCn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2cc(OC)ccc21
InChIKey: ILCSJYYZYFCEJZ-JAIQZWGSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 483.55, ALogP 3.13, HBA 7, HBD 2, PSA 129.72, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(C(=O)O)c1
InChIKey: BXAOMTFOZXOBNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.35, ALogP -0.81, HBA 6, HBD 3, PSA 151.83, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(SCCCO)c(C(=O)O)c1
InChIKey: KMDSAQWFHHZZKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 0.51, HBA 5, HBD 3, PSA 117.69, QED 0.52
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C[C@@H](COP(=O)(O)O)OP(=O)(O)O
InChIKey: QXDZYHBVTDYNBU-YFKPBYRVSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 417.64, ALogP 0.11, HBA 9, HBD 5, PSA 189.15, QED 0.29
Compound (SMILES): COc1ccccc1CN1CCN(CC(=O)N2c3ccccc3CC2C)CC1
InChIKey: RMVOSVURGLWXST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 379.5, ALogP 2.79, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): COc1cc(/C=C2\CCc3ccccc3C2=O)cc(OC)c1OC
InChIKey: LTUKXOIWJPFEFJ-XNTDXEJSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.38, ALogP 3.92, HBA 4, HBD 0, PSA 44.76, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1OC
InChIKey: GAWLBBIQPOSEMR-RVDMUPIBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.35, ALogP 3.92, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)NCC(N)=O)cc31)cn2C
InChIKey: BRYYLFIPPRHCLJ-IDUWFGFVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 440.48, ALogP 1.44, HBA 6, HBD 3, PSA 132.52, QED 0.5
Compound (SMILES): CCCCOC(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: WQTIWWZFPNGXCY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.27, ALogP 5.19, HBA 4, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(c2ccccc2)C2c3ccccc3C(=O)N2CC)CC1
InChIKey: YWKWFKXQGRARAD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 610.76, ALogP 6.75, HBA 6, HBD 0, PSA 96.23, QED 0.13
Compound (SMILES): CN1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NRTKDGANVXKTQD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 479.61, ALogP 1.79, HBA 5, HBD 3, PSA 119.59, QED 0.35
Compound (SMILES): COc1ccccc1Cc1c(N)nc(SCCN2CCN(Cc3ccccc3C(F)(F)F)CC2)nc1N
InChIKey: HOCMOZCFUYTBIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 532.64, ALogP 4.17, HBA 8, HBD 2, PSA 93.53, QED 0.31
Compound (SMILES): COc1cccc(Cc2c(N)nc(SCCN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)nc2N)c1
InChIKey: TZHGMTKHMWKGGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 532.64, ALogP 4.17, HBA 8, HBD 2, PSA 93.53, QED 0.31
Compound (SMILES): Nc1nc(SCCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc(N)c1Cc1ccccc1O
InChIKey: MGMQIFVAAJMROY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 518.61, ALogP 3.87, HBA 8, HBD 3, PSA 104.53, QED 0.31
Compound (SMILES): NC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIKey: VETMUDCRMKPGOI-SNAWJCMRSA-N
Target: Steroid Delta-isomerase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P07445
Assay: Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 215.17, ALogP 2.2, HBA 1, HBD 1, PSA 43.09, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CCCO)cc1
InChIKey: NSNHWGDFYDLMBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 215.27, ALogP 0.26, HBA 3, HBD 2, PSA 80.39, QED 0.76
Compound (SMILES): CCOc1cc(I)ccc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: AWUMJLOVUGWIFT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 487.76, ALogP 4.62, HBA 4, HBD 0, PSA 30.93, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CC(=O)OC(C)(C)C
InChIKey: ZULIXSWXDKXSOR-OCKHKDLRSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.55, ALogP 3.13, HBA 7, HBD 2, PSA 129.72, QED 0.42
Compound (SMILES): O=C1Nc2ccc(C(=O)c3cccs3)cc2/C1=C/c1ccc[nH]1
InChIKey: GMJGEMJMGSTYLM-UVTDQMKNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 320.37, ALogP 3.8, HBA 3, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): CC(C)OC(=O)Nc1cccc(Cl)c1
InChIKey: CWJSHJJYOPWUGX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 213.66, ALogP 3.3, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COC(=O)CCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: DNDQAVBFTAVITN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 404.47, ALogP 2.36, HBA 9, HBD 2, PSA 131.81, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)NCCC(N)=O)cc31)cn2C
InChIKey: FMAJMCVSAGAPDM-NVMNQCDNSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 454.51, ALogP 1.83, HBA 6, HBD 3, PSA 132.52, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: GEPSFZWNHZMNIY-KDQXUQDBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Glucagon receptor binding measured as 50% inhibitory concentration
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 3457.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: HVBOCZWBFCTPEF-KDQXUQDBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Glucagon receptor binding measured as 50% inhibitory concentration
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 3459.81
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)NCC(=O)O)cc31)cn2C
InChIKey: YZOYWCSAGNFODI-IDUWFGFVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 441.47, ALogP 2.04, HBA 6, HBD 3, PSA 126.73, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: UWWOSPAQIBZDDF-ACYFDGKGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Glucagon receptor binding measured as 50% inhibitory concentration
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 3443.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PGHFXBPKBGMGCH-DITHBEATSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Glucagon receptor binding measured as 50% inhibitory concentration
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 3504.85
Compound (SMILES): COC(=O)c1ccc(Cc2cc(NC(=O)OCc3ccccc3)c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2)cc1
InChIKey: NICZUYPQENTZJZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 601.58, ALogP 4.25, HBA 8, HBD 2, PSA 132.8, QED 0.31
Compound (SMILES): CC(=O)Oc1cccc(Cc2cc(NC(=O)OCc3ccccc3)c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2)c1
InChIKey: LLIPPYPYLGONNE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 601.58, ALogP 4.39, HBA 8, HBD 2, PSA 132.8, QED 0.25
Compound (SMILES): CC(C)C(NC(=O)Cn1cc(Cc2cccc(O)c2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: IAAGFSCQEJJDKR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 559.54, ALogP 4.17, HBA 7, HBD 3, PSA 126.73, QED 0.34
Compound (SMILES): CCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC)c1=O
InChIKey: ALAWEPCLEBECQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant A2A receptor expressed in human HeLa cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 276.34, ALogP 1.58, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): COC(=O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3
InChIKey: HSOIWCPMXCWYHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for the binding affinity towards Dopamine receptor D2 from mammalian clones expressed in CHO cell membranes using [3H]U-86170 as radioligand
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 476.53, ALogP 2.52, HBA 7, HBD 2, PSA 96.13, QED 0.56
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3n2)c1
InChIKey: BLGQPNNQPFYPEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 364.45, ALogP 3.63, HBA 4, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): C#CCN(Cc1ccc2nc(OC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: CHQUJBYQQDSTOJ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 510.48, ALogP 1.76, HBA 7, HBD 4, PSA 161.92, QED 0.28
Compound (SMILES): C#CCN(Cc1ccc2nc(OC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: AJJBCKYMURNWIQ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 492.49, ALogP 1.62, HBA 7, HBD 4, PSA 161.92, QED 0.29
Compound (SMILES): CCN(Cc1ccc2nc(CF)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: JUYQQEWDJJSUES-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 484.48, ALogP 2.47, HBA 6, HBD 4, PSA 152.69, QED 0.32
Compound (SMILES): Cc1cc(C)cc(CCN(CC(=O)NC(CCC/N=C/N)B(O)O)C(=O)CCc2ccccc2)c1
InChIKey: DDCLHNTVVUNFED-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 480.42
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C2)cc1
InChIKey: LGBGBJRXINUEFH-ICSRJNTNSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 449.55, ALogP 1.73, HBA 7, HBD 3, PSA 117.2, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: MAOGHLYYLNCNCI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 557.69, ALogP 3.2, HBA 7, HBD 3, PSA 125.04, QED 0.16
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: MDMJLMDBRQXOOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 351.43, ALogP 4.37, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CN1CCC(c2c[nH]c3cnc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: QVHRBLXNOGAPKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.4, ALogP 3.16, HBA 4, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc(N(CCF)Cc2ccc3nc(CF)[nH]c(=O)c3c2)cc1)C(=O)O
InChIKey: XRNHFJOBXRIIHD-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 502.47, ALogP 2.42, HBA 6, HBD 4, PSA 152.69, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccsc2)C(=O)NO)cc1
InChIKey: NQHPVFGLBXTGFR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 472.65, ALogP 3.6, HBA 7, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2cccnc2)C(=O)NO)cc1
InChIKey: SSFOEYVZLXDDTG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 467.61, ALogP 2.93, HBA 7, HBD 2, PSA 108.83, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2cccc(OC)c2)C(=O)NO)cc1
InChIKey: ACXYSVKNGLLDLY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 496.65, ALogP 3.55, HBA 7, HBD 2, PSA 105.17, QED 0.25
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cc2ccncc2)C1
InChIKey: LMEZSWOUANEVQS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 275.39, ALogP 3.63, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCC1CCC(OC(=O)Cc2ccncc2)CC1
InChIKey: OXWFJOQWZXQYJJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 247.34, ALogP 3.14, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccc(F)c4)nc23)CC1
InChIKey: ZOQSROUPADLHKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75