lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)c1ccnnc1
InChIKey: UWEYOZZHKWGKQN-KNTRCKAVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): CCNC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: ZJXYTTFIJKISPW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 543.25, ALogP 4.57, HBA 5, HBD 2, PSA 87.97, QED 0.46
Compound (SMILES): CNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: GHNPQZVQEKZFKF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 424.89, ALogP 2.21, HBA 6, HBD 4, PSA 125.89, QED 0.34
Compound (SMILES): O=C(O)CCCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1ccncn1
InChIKey: JPHMJRKUPXGSTF-JJIBRWJFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.35, ALogP 3.91, HBA 5, HBD 1, PSA 84.67, QED 0.4
Compound (SMILES): COc1ccc(C(=O)/C(=C\N(C)O)c2ccc(OC)cc2)cc1
InChIKey: BVRCUVATMFNDBJ-ATVHPVEESA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 313.35, ALogP 3.25, HBA 5, HBD 1, PSA 59, QED 0.5
Compound (SMILES): O=C(O)CCCCCO/N=C(\c1ccnnc1)c1cccc(C(F)(F)F)c1
InChIKey: ATVVPDIARSXVPM-ULJHMMPZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 381.35, ALogP 3.91, HBA 5, HBD 1, PSA 84.67, QED 0.4
Compound (SMILES): CCC(=O)NCC1Cc2cccc3ccc(OC)c1c23
InChIKey: OGNIKEZMPYZWPL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 269.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(O)CCCCO/N=C(/c1cccc(C(F)(F)F)c1)c1ncccn1
InChIKey: RBTCWRUHFHXFEA-HAHDFKILSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIKey: SYTKLFTVOOOLQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 461.67, ALogP 5.18, HBA 5, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): O=C(/C=C\N(O)Cc1ccc(-c2ccccc2)cc1)c1cccs1
InChIKey: VQONQZYZOTTYAJ-SEYXRHQNSA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 335.43, ALogP 5, HBA 4, HBD 1, PSA 40.54, QED 0.39
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(Cc2ccc(O)cc2)c2ccccc2)CC1
InChIKey: RCFGLLJZALOABB-BQRWRSFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.6, ALogP 3.34, HBA 4, HBD 3, PSA 95.66, QED 0.6
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2COc3ccccc3O2)CC1
InChIKey: NDXXIBJDVBVFKU-LDWRGQNGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.48, ALogP 1.45, HBA 5, HBD 2, PSA 93.89, QED 0.82
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: SONSAZMDMSBBOG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 553.63, ALogP 5.77, HBA 7, HBD 0, PSA 65.18, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N[C@H]4CC[C@H](N)CC4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIKey: BGEHBWINRUCKMS-NYFSBHSYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 600.72, ALogP 2.51, HBA 11, HBD 6, PSA 172.47, QED 0.16
Compound (SMILES): c1ccc(CNC2(c3cc4ccccc4s3)CCCCC2)cc1
InChIKey: CLNUDHUKSYPGAO-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 = 1651 nM (pChEMBL 5.78000020980835)
Descriptors: MW 321.49, ALogP 5.85, HBA 2, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)NC(=O)c4ccccc4)c3Cl)cccn2c1Br
InChIKey: VMABZFHKFQRNAY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 619.3, ALogP 5.39, HBA 6, HBD 2, PSA 105.04, QED 0.29
Compound (SMILES): CC(C)=CCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: AQJQLTLZYKRVDN-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 299.48, ALogP 5.62, HBA 2, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: YVHIKFJQHSFNHK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.92, ALogP 2.6, HBA 6, HBD 4, PSA 125.89, QED 0.32
Compound (SMILES): COc1ccc2cccc3c2c1C(CNC(=O)C1CC1)C3
InChIKey: ZMJZWDYABPPTSK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 281.36, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(N)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: IIJLFDXRKDQISI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 538.62, ALogP 5.35, HBA 7, HBD 1, PSA 81.97, QED 0.2
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: LTDVFWLCCJRLEV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 608.71, ALogP 6.36, HBA 7, HBD 1, PSA 85.05, QED 0.18
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cc3n(Cc4ccccc4F)cc(C(=O)OCC)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: MFTBZXGBGMFYDU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 623.73, ALogP 5.94, HBA 8, HBD 1, PSA 97.94, QED 0.16
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN(C)CCN(CC)CC)cc1
InChIKey: IVISFMVSDRFNIO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 659.85, ALogP 6.81, HBA 8, HBD 1, PSA 88.29, QED 0.13
Compound (SMILES): CCCCC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)c1ccccc1
InChIKey: YCRDUOBIMYIMRS-ZEVSTDPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.61, ALogP 3.98, HBA 3, HBD 2, PSA 75.43, QED 0.64
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN(C)C)cc1
InChIKey: LIPVNCFJDODAOI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 574.7, ALogP 6.1, HBA 7, HBD 1, PSA 85.05, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(SCc3ccccc3)c2=O)cc1
InChIKey: XREJSNOSARMXDA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 518.04, ALogP 4.46, HBA 6, HBD 3, PSA 113.86, QED 0.17
Compound (SMILES): COc1cc(CN2C(=O)N(Cc3cccc(C(=O)Nc4cccc(C)n4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc(OC)c1
InChIKey: GSWLEEYHTJFDMI-QQGWDPLKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 700.84, ALogP 6.04, HBA 7, HBD 3, PSA 124.46, QED 0.15
Compound (SMILES): COc1ccc2cccc3c2c1C(CNC(C)=O)C3
InChIKey: GVOWMRKLYWGZOG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 255.32, ALogP 2.62, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1
InChIKey: WAAZBVOGWRQLMB-PNUIWMSNSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 616.53, ALogP 1.97, HBA 13, HBD 5, PSA 178.23, QED 0.17
Compound (SMILES): COC(Cc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CC(OC)OC)c3)S2(=O)=O)c1)OC
InChIKey: OPGMBBOOHWIFIQ-JFDQHVTASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease expressed in Escherichia coli
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 750.91, ALogP 4.19, HBA 10, HBD 2, PSA 136.46, QED 0.14
Compound (SMILES): CN(O)/C=C\C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WGHXKDXVLZYAHS-IHWYPQMZSA-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 313.2, ALogP 3.74, HBA 3, HBD 1, PSA 40.54, QED 0.4
Compound (SMILES): Nc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: BWKDZWYZDFTGJK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 270.72, ALogP 3.84, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): CCCN(CCC)CCc1ccc(NC(=O)C(F)(F)F)c(NC(=O)C(F)(F)F)c1
InChIKey: VFUHKJGPIBOPTF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity towards Dopamine D1 receptor using [3H]-SCH- 23390 as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.39, ALogP 4.35, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2csc3cc(Cl)ccc23)CC1
InChIKey: IQFDCWASJWOOSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 478.13, ALogP 5.69, HBA 5, HBD 0, PSA 26.79, QED 0.5
Compound (SMILES): O=C1N(CCCCN2CCN(c3csc4ccccc34)CC2)CSC12CCCC2
InChIKey: RZEWAVWSTBUNFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 429.66, ALogP 4.65, HBA 5, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C1N(CCCCN2CCN(c3cn(-c4ccc(F)cc4)c4ccccc34)CC2)CSC12CCCCC2
InChIKey: CSGPIHKZIYRGPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.72, ALogP 5.91, HBA 5, HBD 0, PSA 31.72, QED 0.36
Compound (SMILES): O=C1N(CCCCN2CCN(c3cn(-c4ccccc4)c4ccccc34)CC2)CSC12CCCCC2
InChIKey: RUKPUHCCONQDGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 502.73, ALogP 5.77, HBA 5, HBD 0, PSA 31.72, QED 0.38
Compound (SMILES): O=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12Cc1ccccc1C2
InChIKey: KNKQFICBNCXQPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.69, ALogP 4.27, HBA 6, HBD 0, PSA 39.68, QED 0.5
Compound (SMILES): CC1(C)SCN(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O
InChIKey: XDZLVBHRWNCMQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 404.61, ALogP 3.51, HBA 6, HBD 0, PSA 39.68, QED 0.69
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: UXRQJPCPGQNTSH-KJMVQNPESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.57, ALogP 2.83, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: GKAJTCCMZCXKFH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 650.79, ALogP 7.67, HBA 7, HBD 1, PSA 85.05, QED 0.12
Compound (SMILES): CN1C(=O)C[C@@H](c2cccnc2)[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
InChIKey: YUCGTLKDDXAKDW-SWGGERRBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 427.55, ALogP 1.02, HBA 5, HBD 2, PSA 108.63, QED 0.73
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C2CCCCC2)CC1
InChIKey: GGSMNICSNHFDOA-KXIUCKCTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.53, ALogP 1.52, HBA 4, HBD 3, PSA 101.45, QED 0.69
Compound (SMILES): O=C(NCCC1Cc2cccc3cccc1c23)C1CC1
InChIKey: OYOURDQSRSUBBL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 265.36, ALogP 3.4, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CCC(=O)NCCC1Cc2cccc3cccc1c23
InChIKey: GVRNXAIGBGHIGO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 253.34, ALogP 3.4, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(Cc3ccccc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: GHRLUTXGFDQPAX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 529.04, ALogP 3.74, HBA 6, HBD 4, PSA 125.89, QED 0.17
Compound (SMILES): CCCCCC(=O)N(CC(=O)N(CC)CC(=O)N(CCCc1ccccc1)CC(=O)N(CC)CC(N)=O)Cc1ccc(CP(=O)(O)O)cc1
InChIKey: PYYFASWNOTXKCA-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 701.8, ALogP 2.92, HBA 6, HBD 3, PSA 181.86, QED 0.12
Compound (SMILES): O=C(/C=C\N(O)Cc1ccc(-c2ccccc2)cc1)c1ccco1
InChIKey: MTMQWPWMVWRRTD-SEYXRHQNSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 319.36, ALogP 4.53, HBA 4, HBD 1, PSA 53.68, QED 0.41
Compound (SMILES): CN(O)/C=C\C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QIOPCDHQPBQNDT-SREVYHEPSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 222.2, ALogP 1.61, HBA 5, HBD 1, PSA 83.68, QED 0.36
Compound (SMILES): O=C(/C=C\N(O)Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: JFWUMYNXIBNKSL-KHPPLWFESA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 287.75, ALogP 3.93, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3ccc(Cl)c(Cl)c3n2n1
InChIKey: KEJJWXVOYZCLJF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 327.13, ALogP 2.47, HBA 7, HBD 1, PSA 89.61, QED 0.73
Compound (SMILES): CC(C)(O)C1SCN(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O
InChIKey: XKVRLBCGIKZDIN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.63, ALogP 2.87, HBA 7, HBD 1, PSA 59.91, QED 0.68
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3-c3ccccc32)CC1
InChIKey: AQEUHBJRRKZFBK-BRVOVERQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 431.58, ALogP 3.81, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2CCc3ccccc3C2)CC1
InChIKey: RBNXPGSRKWKQRH-QHZLYBBVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 383.54, ALogP 2.42, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2c3ccccc3-c3ccccc32)CC1
InChIKey: NJTCONFLTXSZSA-KXXGJQBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 417.55, ALogP 3.42, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN(C)CCc2ccccc2)cc1
InChIKey: MALCCJMOWDULCW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 664.82, ALogP 7.71, HBA 7, HBD 1, PSA 85.05, QED 0.12
Compound (SMILES): COc1ccccc1CCC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
InChIKey: XEKMSEIDQMWTLK-KVZIAJEVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 387.52, ALogP 2.25, HBA 4, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): CN(CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)cc2n(Cc3ccccc3F)cc(-c3nc(C(C)(C)C)co3)c(=O)n12
InChIKey: PUMDQJFTFGAXSD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 634.71, ALogP 6.89, HBA 9, HBD 0, PSA 111.71, QED 0.12
Compound (SMILES): CN(CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)cc2n(Cc3ccccc3F)cc(C3=NC(C)(C)CO3)c(=O)n12
InChIKey: UZNLYQNSOXDZTB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 608.67, ALogP 5.49, HBA 9, HBD 0, PSA 107.27, QED 0.15
Compound (SMILES): CCCCNC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(NC(=O)CCC)cc3)c(CN(C)CCN(CC)CC)n2c1=O
InChIKey: RMTWNPZVHIZOGT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 644.84, ALogP 6, HBA 7, HBD 2, PSA 91.09, QED 0.14
Compound (SMILES): CCCCNC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(NC(=O)CCC)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: MVEIAQQXTGICDD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 635.78, ALogP 6.86, HBA 6, HBD 2, PSA 87.85, QED 0.13
Compound (SMILES): Nc1nc(OCc2cc(Br)cs2)c2ncn(CCO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c2n1
InChIKey: KWSYMPFNPPNMRG-UENKNZSUSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 532.37, ALogP -0.37, HBA 13, HBD 5, PSA 178.23, QED 0.26
Compound (SMILES): CCCc1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2OC)c2cc(C(=O)NCC(CC)CC)ccc12
InChIKey: IIMFEWWSZGSZPI-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 589.76, ALogP 5.94, HBA 6, HBD 2, PSA 106.5, QED 0.2
Compound (SMILES): CCc1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC(CC)CC)ccc12
InChIKey: BMMKCPLZRMZXQB-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 589.76, ALogP 5.85, HBA 6, HBD 2, PSA 106.5, QED 0.22
Compound (SMILES): CC(=O)NCCC1Cc2cccc3cccc1c23
InChIKey: MKXJFIHECBDMDM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 239.32, ALogP 3.01, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccnnc1)c1cccc(C(F)(F)F)c1
InChIKey: KVCMNPAKNPBUOU-KQWNVCNZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccnnc1)c1cccc(C(F)(F)F)c1
InChIKey: KVCMNPAKNPBUOU-XQNSMLJCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CCCC(=O)NCCC1Cc2cccc3ccc(OC)c1c23
InChIKey: MKSAHXNIYUYOHR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 297.4, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCC(=O)NCCC1Cc2cccc3ccc(OC)c1c23
InChIKey: LSRNTGXPVWSDCK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1cccnn1
InChIKey: DIPABBKYVMJJAH-XQNSMLJCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CSc1ccc(C(=O)/C(=C\N(C)O)c2ccc(F)cc2)cc1
InChIKey: AYPVJHFCKLMPPI-WJDWOHSUSA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.39, ALogP 4.09, HBA 4, HBD 1, PSA 40.54, QED 0.39
Compound (SMILES): O=C(/C=C\N(O)Cc1ccc(Oc2ccccc2)cc1)C1CC1
InChIKey: JJDHFSZUCARGLE-SEYXRHQNSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.37, ALogP 4.16, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): O=C1C(CC(F)(F)F)SCN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UCUYUQLHQLTCSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 458.58, ALogP 4.05, HBA 6, HBD 0, PSA 39.68, QED 0.59
Compound (SMILES): CC1(C)SC(C)(C)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O
InChIKey: LOXKOPAIKBYSPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.66, ALogP 4.29, HBA 6, HBD 0, PSA 39.68, QED 0.64
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2nsc3cc(Cl)ccc23)CC1
InChIKey: JLTMLNZUNUBPBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.08, ALogP 4.55, HBA 6, HBD 0, PSA 39.68, QED 0.6
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2CC(=O)N3CCc4ccccc4C23)CC1
InChIKey: QRCXGXWDRYKEMU-BDCMFBPKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.57, ALogP 1.76, HBA 4, HBD 2, PSA 95.74, QED 0.75
Compound (SMILES): Cc1cccc(N2CCN(CCCCN3CSCC3=O)CC2)c1C
InChIKey: NDHQLVTVKGJPKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 347.53, ALogP 2.74, HBA 4, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: VDKGSTLZQQFJLL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 623.73, ALogP 5.8, HBA 8, HBD 1, PSA 97.94, QED 0.18
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(NC(C)=O)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: BUJZSMSRKYAWSB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 580.66, ALogP 5.72, HBA 7, HBD 1, PSA 85.05, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCc3ccccc3)c2=O)cc1
InChIKey: QCUQUAMTEHYFKZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 529.04, ALogP 4.21, HBA 6, HBD 4, PSA 125.89, QED 0.13
Compound (SMILES): Cc1cccc(N2CCN(CCCCN3CSC(C)(C)C3=O)CC2)c1
InChIKey: SKMMUQAPKODBNV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 361.56, ALogP 3.21, HBA 4, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): COc1cc(CC(=O)N2CCC[C@H]2C(=O)NCC2CCC(N)CC2)cc(OC)c1OC
InChIKey: PMXVGHZKNTWSIH-VJFUWPCTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.55, ALogP 1.88, HBA 6, HBD 2, PSA 103.12, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
InChIKey: ZPNBQEDEANVIRN-FCQITHMZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 380.49, ALogP 2.22, HBA 4, HBD 2, PSA 99.22, QED 0.6
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCc3cc(F)cc(F)c3)c2=O)cc1
InChIKey: UZCKPHZDXRXUKY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.97, ALogP 4.05, HBA 6, HBD 4, PSA 125.89, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(F)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: VRBWXKKLCRWDAN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 533.01, ALogP 3.96, HBA 6, HBD 4, PSA 125.89, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3F)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: MNJNEEWRIGUWNZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 533.01, ALogP 3.96, HBA 6, HBD 4, PSA 125.89, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccc(Cl)cc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: BDUTVVFYIRMFAF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 549.46, ALogP 4.47, HBA 6, HBD 4, PSA 125.89, QED 0.17
Compound (SMILES): CCCC(=O)NCCC1Cc2cccc3cccc1c23
InChIKey: KAKINKLEWJJUFS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 267.37, ALogP 3.79, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cc3n(Cc4ccccc4F)cc(C(=O)NCCCc4ccccc4)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: KEJQQOSNDBRTMX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 697.86, ALogP 7.69, HBA 6, HBD 2, PSA 87.85, QED 0.11
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cc3n(Cc4ccccc4F)cc(C(=O)NCCCc4ccccc4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: VCLRZYGHUPYVKQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 712.87, ALogP 7.13, HBA 7, HBD 2, PSA 100.74, QED 0.1
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)COc4ccccc4)c3Cl)cccn2c1Br
InChIKey: YPYSKXJQYNLKAJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 606.3, ALogP 5.45, HBA 6, HBD 1, PSA 85.17, QED 0.27
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CCc4ccccc4)c3Cl)cccn2c1Br
InChIKey: HIZNOBLLOMVFHX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 604.33, ALogP 6, HBA 5, HBD 1, PSA 75.94, QED 0.25
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: DCXMKABPVIXTSP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 568.99, ALogP 4.8, HBA 6, HBD 4, PSA 125.89, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(Cl)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: SQESJORMSRXRJD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 549.46, ALogP 4.47, HBA 6, HBD 4, PSA 125.89, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3Cl)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: NKJFFXPDYIQUBX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 549.46, ALogP 4.47, HBA 6, HBD 4, PSA 125.89, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccc(-c4ccccc4)cc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: VCTORVURNRFRGN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 591.12, ALogP 5.49, HBA 6, HBD 4, PSA 125.89, QED 0.12
Compound (SMILES): COc1ccc2cccc3c2c1C(CCNC(=O)C1CC1)C3
InChIKey: UKWQDLKGTSPOIS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 295.38, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): Nc1nc(OCc2ccccc2)c2ncn(CCO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c2n1
InChIKey: DVXUUXCZPNEBFC-ISVQHKRBSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.45, ALogP -1.2, HBA 12, HBD 5, PSA 178.23, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4c[nH]cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: NANAINBLSKKKCP-YRIIQKNPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 597.68, ALogP 2.2, HBA 11, HBD 6, PSA 175.13, QED 0.13
Compound (SMILES): C/C=C\c1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC(CC)CC)ccc12
InChIKey: BUYZKFRCCZIBIZ-WDZFZDKYSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 601.77, ALogP 6.32, HBA 6, HBD 2, PSA 106.5, QED 0.2
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2c(CCc3ccccc3)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChIKey: SNHDYZZJVJSZHM-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 665.86, ALogP 7.08, HBA 6, HBD 2, PSA 106.5, QED 0.13
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(O)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: PDJGPBAMXFVBLT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.8, ALogP 5.76, HBA 4, HBD 2, PSA 62.58, QED 0.49
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(Cl)ccc2Cl)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: CRYIUYSJGGVDBB-QPKFISTISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 692.6, ALogP 2.99, HBA 9, HBD 4, PSA 188.79, QED 0.23
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2C(=O)OC)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: FGHWYSASFBQODN-OHGFCYOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 681.75, ALogP 1.47, HBA 11, HBD 4, PSA 215.09, QED 0.17
Compound (SMILES): Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1
InChIKey: YXGBFTTYOHELBK-MXDGVAIMSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 644.59, ALogP 2.75, HBA 13, HBD 5, PSA 178.23, QED 0.14
Compound (SMILES): O=C(/C=C\N(O)Cc1ccc2ccccc2c1)C1CC1
InChIKey: UYIYPBNWVBTFKD-KTKRTIGZSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 267.33, ALogP 3.52, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): COC(=O)/C=C\N(O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: YVUDDACJHQHIAN-QXMHVHEDSA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 313.35, ALogP 3.14, HBA 5, HBD 1, PSA 59, QED 0.48
Compound (SMILES): O=C(/C=C\N(O)Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: QXRSVQDPDIABBH-NXVVXOECSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.4, ALogP 4.94, HBA 3, HBD 1, PSA 40.54, QED 0.4
Compound (SMILES): CCn1nc(-c2cccnc2)c2ccccc2c1=O
InChIKey: SSNUPBSCHCYXHG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested in vitro against TXA2 synthetase inhibitory activity in human microsome
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 251.29, ALogP 2.48, HBA 4, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: BQJGXJBNCVRJQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.63, ALogP 3.9, HBA 6, HBD 0, PSA 39.68, QED 0.67
Compound (SMILES): CC1SCN(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O
InChIKey: QMGPSYFJSYOZRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 390.58, ALogP 3.12, HBA 6, HBD 0, PSA 39.68, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(CCCCN3C(=O)C(C)(C)SC3(C)C)CC2)c1
InChIKey: NXIBWRISYQVGKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 389.61, ALogP 3.99, HBA 4, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): N=C(N)c1ccc(CCNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)cc1
InChIKey: GJRJWGLYEJANJN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.6, ALogP 3.21, HBA 6, HBD 4, PSA 125.89, QED 0.19