lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H](CCc1nsnc1O)C(=O)O
InChIKey: AJASJCCJLLTPOF-GSVOUGTGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Compound was evaluated for the inhibitory activity against cloned Metabotropic glutamate receptor 2
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 203.22, ALogP -0.41, HBA 6, HBD 3, PSA 109.33, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QJCFWBXOMSRIGT-MQDBWYGVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration inhibiting [3H]propionyl-CCK-8 binding to cholecystokinin type A receptor of rat pancreatic membranes.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1024.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LLFOCGPJVJUFGJ-JWWLOPLXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration inhibiting [3H]propionyl-CCK-8 binding to cholecystokinin type A receptor of rat pancreatic membranes.
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1082.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CDKOMQMSEQKVBC-BGBFCPIGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration inhibiting [3H]propionyl-CCK-8 binding to cholecystokinin type A receptor of rat pancreatic membranes.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1053.26
Compound (SMILES): Cc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@H](NC(=O)C(C)(C)C)CN1C
InChIKey: ZNMWUMGOSWLWOH-FDQGKXFDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 339.48, ALogP 3.35, HBA 2, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): CCc1c(Sc2ccccc2)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: UBUDUIAJQWFJAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 304.42, ALogP 2.91, HBA 4, HBD 1, PSA 54.86, QED 0.86
Compound (SMILES): CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@@H](N)CC(C)C)CC1
InChIKey: SQIXRXHMHVGSSD-NDEPHWFRSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR32 human neuroblastoma cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 463.67, ALogP 5.4, HBA 4, HBD 1, PSA 58.8, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)CC(NC/C=C/I)CC2
InChIKey: TVIKHTHPGBUJNY-LZCJLJQNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the inhibitory activity against Dopamine D3 receptor in infected Sf9 cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.18, ALogP 2.79, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2cc(C)sc2C)CC1
InChIKey: ZXCPBBDQMAZIEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.52, ALogP 3.62, HBA 5, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): CCCN(C/C=C/I)C1COc2c(O)cccc2C1
InChIKey: ONVPKPUWGYFERX-QPJJXVBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the inhibitory activity against D2H (high-affinity states) receptor in infected HEK 293 cells.
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 373.23, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by LANCE assay
Measurement: EC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Cc1cc(O)ccc1CC(C#N)c1ccc(O)cc1
InChIKey: NJFCQEZGMMGGKH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 253.3, ALogP 3.26, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): N=C(N)c1ccc(S(=O)(=O)NCC(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)O)cc1
InChIKey: ALBBEOUDFZPYNJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 446.49, ALogP -0.65, HBA 6, HBD 7, PSA 212.31, QED 0.18
Compound (SMILES): O=C(O)COc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: PCJSYWZDXTYNCX-WLRTZDKTSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 344.28, ALogP 1.88, HBA 7, HBD 4, PSA 133.52, QED 0.49
Compound (SMILES): CCOC(=O)COc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: IAFFAPUIZHBDNR-VIZOYTHASA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 372.33, ALogP 2.36, HBA 8, HBD 3, PSA 122.52, QED 0.42
Compound (SMILES): NC(Cc1c(SSc2[nH]c3ccccc3c2CC(N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: MCNYLFAPBYIPPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 648.86, ALogP 5.82, HBA 6, HBD 6, PSA 141.82, QED 0.09
Compound (SMILES): N[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: FLDPVLFJZMQUDO-HUUCEWRRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 225.29, ALogP 2.41, HBA 2, HBD 2, PSA 46.25, QED 0.78
Compound (SMILES): O=C1/C(=C\c2ccc(F)cc2)Oc2c1ccc(O)c2O
InChIKey: GQYNAQANODCSRC-KPKJPENVSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 272.23, ALogP 2.85, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@H](CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-FERBBOLQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccc(Cl)cc1)CC2
InChIKey: DMPPIAONRCOHOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CCCN(C/C=C/I)C1CCc2c(O)cccc2C1
InChIKey: LYFXQSOWXVVQIV-RUDMXATFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the inhibitory activity against D2H (high-affinity states) receptor in infected HEK 293 cells.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3ncccn3)CC2)c2ccccc2)cc1
InChIKey: BMVWZIALIBDXGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.49, ALogP 4.83, HBA 5, HBD 0, PSA 41.49, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N1CCC(N(CCC(C)O)c2ccc(OCc3ccccc3)cc2)CC1
InChIKey: MTUGVNCYQNDKSG-OVUYURIWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR32 human neuroblastoma cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 592.83, ALogP 5.83, HBA 5, HBD 2, PSA 85.35, QED 0.32
Compound (SMILES): CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIKey: FJXVBJKNJLZYRC-HKBQPEDESA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR32 human neuroblastoma cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 548.77, ALogP 6.08, HBA 4, HBD 1, PSA 65.12, QED 0.39
Compound (SMILES): CCCN(C/C=C/I)C1CCc2cc(O)ccc2C1
InChIKey: AQKFTLWWZGTUKW-FPYGCLRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the inhibitory activity against D2H (high-affinity states) receptor in infected HEK 293 cells.
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCc1c(Sc2ccccc2)n(COCCc2ccccc2)c(=O)[nH]c1=O
InChIKey: PVSRCWRWAQNSOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 382.49, ALogP 3.47, HBA 5, HBD 1, PSA 64.09, QED 0.48
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)N[N+](=O)[O-])N(O)C=O
InChIKey: FAEZTVRCESNVJN-NCOADZHNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 528.64, ALogP 1.37, HBA 9, HBD 5, PSA 205.18, QED 0.05
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: ZLGCWZPPQVOQEI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 578.56, ALogP 7.35, HBA 5, HBD 1, PSA 71.25, QED 0.22
Compound (SMILES): CCN(CC)CCn1c([Se][Se]c2c(C(=O)NC)c3ccccc3n2CCN(CC)CC)c(C(=O)NC)c2ccccc21
InChIKey: RHQWHANZNHLOIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 702.66
Compound (SMILES): O=C1/C(=C\c2ccc(OCCCCCCO)cc2O)Oc2c1ccc(O)c2O
InChIKey: SDXICWDWNCNVCK-WOJGMQOQSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.4, ALogP 3.35, HBA 7, HBD 4, PSA 116.45, QED 0.31
Compound (SMILES): Nc1nccc(OCCCNCC2CCc3ccc(O)cc3O2)n1.O=C(O)C(=O)O
InChIKey: CUJMOQFOZVWSDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 330.39, ALogP 1.52, HBA 7, HBD 3, PSA 102.52, QED 0.66
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)c2ccc[nH]2)cc1
InChIKey: WQYFLCGANRHCEG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 302.2, ALogP 5.5, HBA 0, HBD 1, PSA 15.79, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC(CNCc1ccccc1)CC2.O=C(O)C(=O)O
InChIKey: ADBHAOWZUBHQLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 346.45, ALogP 2.54, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CNCC2CCc3ccccc3O2)cc1
InChIKey: OOCBRGIEJONYMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 253.35, ALogP 3.17, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccc(F)cc1)CC2
InChIKey: HDJGXWUCCQKIKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 287.33, ALogP 3.01, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N1CCC(N(Cc2ccccc2)c2ccc(OCc3ccccc3)cc2)CC1
InChIKey: MVDPZLHRYMJMNW-BHVANESWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR32 human neuroblastoma cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 610.84, ALogP 7.26, HBA 4, HBD 1, PSA 65.12, QED 0.25
Compound (SMILES): CCCCCCOc1ccc(C(=N)NO)cc1
InChIKey: FQNPEJUAXSAVMQ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.31, ALogP 2.95, HBA 3, HBD 3, PSA 65.34, QED 0.29
Compound (SMILES): N/C(=N/CCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](C1CC1)N(O)C=O)C(=O)Nc1nccs1)N[N+](=O)[O-]
InChIKey: HZRAYMWLJLWNAA-QYZOEREBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 552.66, ALogP 1.66, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCCN(C/C=C/I)C1COc2ccc(O)cc2C1
InChIKey: HDSARMPSJMIESZ-ZZXKWVIFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the inhibitory activity against Dopamine D2 receptor in infected Sf9 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.23, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-NTISSMGPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): CCOCn1c(Sc2ccccc2)c(C2CC2)c(=O)[nH]c1=S
InChIKey: USUVLNAUWPBOKC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 334.47, ALogP 3.93, HBA 5, HBD 1, PSA 47.02, QED 0.64
Compound (SMILES): ON=C1CCCCC1
InChIKey: VEZUQRBDRNJBJY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 113.16, ALogP 1.78, HBA 2, HBD 1, PSA 32.59, QED 0.38
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O
InChIKey: ZLIOUDYFRDHHSM-IKGGRYGDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 547.7, ALogP 0.89, HBA 9, HBD 5, PSA 196.18, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)N[N+](=O)[O-])[C@H](C)N(O)C=O
InChIKey: HUBNMJYLBBXLHV-BARDWOONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.58, ALogP 0.59, HBA 9, HBD 5, PSA 205.18, QED 0.06
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): C[C@@]1(c2ccccc2)c2cc(O)c(O)cc2C[C@@]1(C)N
InChIKey: HMBQZQRSXKUUEB-IAGOWNOFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 269.34, ALogP 2.68, HBA 3, HBD 3, PSA 66.48, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N\O)c2csc3ccccc23)CC1
InChIKey: KDBHQIAMSKUAFX-FCDQGJHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 395.53, ALogP 4.3, HBA 6, HBD 1, PSA 48.3, QED 0.38
Compound (SMILES): O=C(O)CN1C[C@@H](c2ccccc2)CC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O
InChIKey: SRXWWKBGTWHZIG-ACRUOGEOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Concentration required for 50% inhibition of rabbit lung Angiotensin I converting enzyme with 5 mM hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 424.5, ALogP 2.52, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)N2CCCCC2)cc1
InChIKey: YAPYJYRTOFNOSQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)c2ccccn2)cc1
InChIKey: YDSKKNWLDQNTTA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 314.22, ALogP 5.57, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccncc1)CC2
InChIKey: GRUAKBIWIFRXQI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 270.33, ALogP 2.27, HBA 4, HBD 2, PSA 54.38, QED 0.89
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(C(=O)O)c2ccccc2)cc1
InChIKey: NNTXEHYJDBNNKO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.51, ALogP 4.9, HBA 5, HBD 2, PSA 80.04, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)CC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: QEPSYLPDBRVKTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 283.37, ALogP 3.22, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CCC(CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC2CCCCC2)CC1
InChIKey: HJWVGVATLANLOD-UMSFTDKQSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR32 human neuroblastoma cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 545.81, ALogP 7.37, HBA 4, HBD 1, PSA 44.81, QED 0.28
Compound (SMILES): COc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: MKEGUJPBCIXABO-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for binding affinity using [3H]MDL-100,907 at 5-hydroxytryptamine 2A receptor sites in rat cortical homogenate.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): C/C(CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)=N\O
InChIKey: BBTANPTXEJOKGM-OEAKJJBVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 343.51, ALogP 5.37, HBA 3, HBD 1, PSA 49.66, QED 0.42
Compound (SMILES): CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C/C=N/O)CCC12
InChIKey: GVLIGTLAUZUYFV-WSDLNYQXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 329.48, ALogP 4.98, HBA 3, HBD 1, PSA 49.66, QED 0.44
Compound (SMILES): O=C(O)CN1C[C@H](c2ccccc2)CC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O
InChIKey: SRXWWKBGTWHZIG-HKBOAZHASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Concentration required for 50% inhibition of rabbit lung Angiotensin I converting enzyme with 5 mM hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 424.5, ALogP 2.52, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): Cc1cn(C/C=C\COCc2ccccc2)c(=O)[nH]c1=O
InChIKey: UWVHGIHVWKAXQU-WAYWQWQTSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 286.33, ALogP 1.62, HBA 4, HBD 1, PSA 64.09, QED 0.65
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)C(C(=O)O)c2ccccc2)cc1
InChIKey: SLDCMEISYKBOIQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 428.54, ALogP 4.92, HBA 5, HBD 1, PSA 71.25, QED 0.45
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)O)c2ccccc2)cc1
InChIKey: PFOYNRHXNOJZBY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.56, ALogP 5.31, HBA 5, HBD 1, PSA 71.25, QED 0.4
Compound (SMILES): C#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: MXIFCKWMUUNDJR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 238.29, ALogP 3.06, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: UAUCPJKNJJZFOE-UKTHLTGXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 237.26, ALogP 3.16, HBA 3, HBD 2, PSA 64.25, QED 0.62
Compound (SMILES): CCOCn1c(Sc2cc(Cl)cc(Cl)c2)c(CC)c(=O)[nH]c1=O
InChIKey: DSEGRSTVAFERCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 375.28, ALogP 3.55, HBA 5, HBD 1, PSA 64.09, QED 0.78
Compound (SMILES): CCOCn1c(Sc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O
InChIKey: BXAUKCWSBUACBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 334.44, ALogP 2.86, HBA 5, HBD 1, PSA 64.09, QED 0.83
Compound (SMILES): Nc1cccc(OCCCNCC2CCc3ccc(O)cc3C2)c1.O=C(O)C(=O)O
InChIKey: MSUCUTJMPABCKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 326.44, ALogP 3.14, HBA 4, HBD 3, PSA 67.51, QED 0.54
Compound (SMILES): Fc1ccc(CNCC2CCc3ccccc3O2)cc1.O=C(O)C(=O)O
InChIKey: YCPPTIACECITKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 271.33, ALogP 3.31, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NCCC(C)C)CC1
InChIKey: SABQGQQEBVGUQM-XIFFEERXSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR32 human neuroblastoma cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 533.8, ALogP 7.08, HBA 4, HBD 1, PSA 44.81, QED 0.26
Compound (SMILES): CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(C)C)CC1
InChIKey: TVDNHIQEEQTKMU-HKBQPEDESA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR32 human neuroblastoma cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 505.75, ALogP 6.44, HBA 4, HBD 1, PSA 44.81, QED 0.34
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCc1ccccc1)CC2
InChIKey: VUYSYAOJQGIASA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 283.37, ALogP 2.92, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCc1ccccc1)CC2
InChIKey: FXDDXAAQCDZWNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 297.4, ALogP 3.31, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCC[C@@H]1c1ccccc1
InChIKey: SXGPIUOPGHUNJL-PCCBWWKXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Concentration required for 50% inhibition of rabbit lung Angiotensin I converting enzyme with 5 mM hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 424.5, ALogP 2.87, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): C/C(CC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)=N\O
InChIKey: MUYJXNKCXMCFMU-OEAKJJBVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 345.53, ALogP 5.17, HBA 3, HBD 2, PSA 52.82, QED 0.31
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCC[C@H]1c1ccccc1
InChIKey: SXGPIUOPGHUNJL-ACRUOGEOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Concentration required for 50% inhibition of rabbit lung Angiotensin I converting enzyme with 5 mM hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 424.5, ALogP 2.87, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): CCc1c(Sc2ccccc2)n(COCc2ccccc2)c(=S)[nH]c1=O
InChIKey: ALOGFDZIJYDRJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 384.53, ALogP 4.79, HBA 5, HBD 1, PSA 47.02, QED 0.47
Compound (SMILES): CCc1c(Sc2ccccc2)n(COCC2CCCCC2)c(=S)[nH]c1=O
InChIKey: RCGCEULDUYAHNS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 390.57, ALogP 5.17, HBA 5, HBD 1, PSA 47.02, QED 0.52
Compound (SMILES): CCc1c(Sc2ccccc2)n(COC2CCCCC2)c(=S)[nH]c1=O
InChIKey: SJTXRYWYJVKJBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.55, ALogP 4.93, HBA 5, HBD 1, PSA 47.02, QED 0.57
Compound (SMILES): N#CC(C#N)(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: DAHWEHBLTYHQCF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 264.28, ALogP 2.63, HBA 4, HBD 2, PSA 88.04, QED 0.89
Compound (SMILES): CCc1c(Sc2ccccc2)n(CC(C)C)c(=S)[nH]c1=O
InChIKey: PANPMNUDCYWCPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.48, ALogP 4.28, HBA 4, HBD 1, PSA 37.79, QED 0.66
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: DPECFBBZFTXROT-JIDHJSLPSA-M
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: In vitro Prostacyclin (PGI-2) receptor binding assay was determined based on displacement of [3H]iloprost radioligand from cloned human IP receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 465.55, ALogP 6.9, HBA 4, HBD 1, PSA 72.56, QED 0.31
Compound (SMILES): CCOCn1c(Sc2ccccc2)c(CC)c(=O)[nH]c1=S
InChIKey: HAPGQEOFYIIJAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 322.45, ALogP 3.61, HBA 5, HBD 1, PSA 47.02, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc3c(c2)OCO3)c2ccccc2)CC1
InChIKey: WFXHLPQBXUDHQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.55, ALogP 4.76, HBA 6, HBD 0, PSA 43.4, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)CC1
InChIKey: DKAXYCXGSBKEAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.54, ALogP 6.05, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): CC12CCC(O)CC1=CCC1C2CCC2(C)/C(=C/C=N/O)CCC12
InChIKey: PISNLBSRVGDYRY-HFDDLGEXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): CCCCCCCCCCCC(CCCCCCCCCCC)C(=O)N[C@H](COC1OC(C)C(O)C(O)C1O)C(=O)NC(CCC(=O)O)C(=O)NC
InChIKey: GFDMQHXPBJZJBM-UTNIOZLDSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of Selectin P binding
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 744.02, ALogP 4.87, HBA 9, HBD 7, PSA 203.75, QED 0.05
Compound (SMILES): Cn1cccc1CC/N=C(\S)Nc1ccc(C#N)cn1
InChIKey: ZHALZSRGISCBSZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 285.38, ALogP 2.23, HBA 4, HBD 2, PSA 66, QED 0.51
Compound (SMILES): Nc1cccc(OCCCNC[C@H]2COc3ccc(O)cc3O2)c1
InChIKey: XQRSLRUXPXVCRY-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 330.38, ALogP 2.17, HBA 6, HBD 3, PSA 85.97, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1
InChIKey: FIJOFUUQGBYKPA-LFIBNONCSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 325.36, ALogP 3.56, HBA 5, HBD 2, PSA 70, QED 0.66
Compound (SMILES): C/C(CC1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)=N\O
InChIKey: FEMIUPGALVTKAK-YDZHTSKRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 357.49, ALogP 4.55, HBA 4, HBD 1, PSA 66.73, QED 0.45
Compound (SMILES): C/C(=N/O)[C@H]1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC21C
InChIKey: SLYPLXIICAIYLS-JCASMQIKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 343.47, ALogP 4.16, HBA 4, HBD 1, PSA 66.73, QED 0.44
Compound (SMILES): CNC(=O)c1c(SSc2c(C(=O)NC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: XUXNEGDCCYQQNC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 438.58, ALogP 4.19, HBA 6, HBD 2, PSA 68.06, QED 0.46
Compound (SMILES): Cn1c([Se][Se]c2c(C(=O)O)c3ccccc3n2C)c(C(=O)O)c2ccccc21
InChIKey: HNEORRPIDMAPCB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 506.28
Compound (SMILES): Cc1cc(C)n2nc(SCc3ccccc3)nc2n1
InChIKey: CVADWGBJCPOJPF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 3.03, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): O=C([O-])COc1cccc(CC2=C(c3nc(-c4ccccc4)c(-c4ccccc4)o3)CCCC2)c1.[Na+]
InChIKey: PVKDPHQTZZDEIP-UHFFFAOYSA-M
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human PGI2 receptor assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 465.55, ALogP 7.04, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: AFNXATANNDIXLG-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase (MDH)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.76, ALogP 6.52, HBA 3, HBD 0, PSA 17.82, QED 0.47
Compound (SMILES): CC1=C(CCCCC(=O)O)C(=O)c2c(O)cccc2C1=O
InChIKey: QMRPDNQZHUUULQ-UHFFFAOYSA-N
Target: Glutathione reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: O15770
Assay: In vitro inhibition of Plasmodium falciparum Glutathione Reductase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.3, ALogP 2.73, HBA 4, HBD 2, PSA 91.67, QED 0.81
Compound (SMILES): CC(C)Oc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: UNXYVPGAVDOQPI-VIZOYTHASA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.32, ALogP 3.21, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)O)c2cc(F)ccc2F)cc1
InChIKey: DILMHWCAAVRXSR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 478.54, ALogP 5.59, HBA 5, HBD 1, PSA 71.25, QED 0.36
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)O)c2ccccc2Cl)cc1
InChIKey: CQVZPQFZYLIETQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 477.01, ALogP 5.96, HBA 5, HBD 1, PSA 71.25, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccccc2)CC1
InChIKey: RUJGLDVSJMAWNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 326.44, ALogP 2.94, HBA 4, HBD 1, PSA 35.94, QED 0.89
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: YOPXVYHUZKYRHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.52, ALogP 4.29, HBA 5, HBD 1, PSA 35.94, QED 0.67
Compound (SMILES): C[C@]12CCc3c(sc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
InChIKey: BFURSXBSEDPUOS-NOLJZWGESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 274.38, ALogP 3.8, HBA 3, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): Fc1ccc(N2CCN(CCC(Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1
InChIKey: IWEYSMKGYWBMOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.5, ALogP 6.18, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): O=C(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: NXCCMUDPNPXACY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.39, ALogP 3.22, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)c1cccc(Cl)c1
InChIKey: HGVRINLIZKXTQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro affinity against human Muscarinic acetylcholine receptor M1 using quinuclidynyl benzylate (QNB)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 266.75, ALogP 2.21, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): COc1nsnc1OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: JETRJUTXVVSGTR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495.72, ALogP 5.48, HBA 10, HBD 0, PSA 82.49, QED 0.27
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)NS(C)(=O)=O)C(=O)Nc1nccs1)[C@H](C(C)C)N(O)C=O
InChIKey: YBQLENDMILTZBB-IKGGRYGDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 547.7, ALogP 0.75, HBA 9, HBD 5, PSA 196.18, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)[C@H](Cc1ccccc1)N(O)C=O
InChIKey: HDTMIVHMPQVMJD-AABGKKOBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 562.65, ALogP 1.56, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)C(=O)O)cc1
InChIKey: DCNBOHVQLTUPPO-ZEQRLZLVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 503.67, ALogP 2.95, HBA 5, HBD 3, PSA 129.8, QED 0.34