lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)NC(CCP(=O)(O)O)C(=O)O)cc1)C2
InChIKey: SGOILMDABCVEJA-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P48760
Assay: In vitro inhibition of mouse liver Folyl-polyglutamate synthase
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 480.42, ALogP 0.21, HBA 9, HBD 8, PSA 220.02, QED 0.23
Compound (SMILES): CN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: ZRAZVNVATHTTIC-OBBCHVIHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 640.78, ALogP 2.84, HBA 8, HBD 5, PSA 174.98, QED 0.22
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: NDENPPYDSJTEJR-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 654.81, ALogP 3.23, HBA 8, HBD 5, PSA 174.98, QED 0.21
Compound (SMILES): CON1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: PKTPYJKZNRWOPT-OBBCHVIHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 656.78, ALogP 2.77, HBA 9, HBD 5, PSA 184.21, QED 0.2
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(F)cc21
InChIKey: MYZDBEVPJGKIQS-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 210.23, ALogP 2.27, HBA 2, HBD 1, PSA 30.95, QED 0.81
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: NISROAGKDUOIJZ-AOFAECLASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 300.4, ALogP 3.89, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCc2ccc(OC)cc2)cc1
InChIKey: ZLIIQVXHJXBQEO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.7, HBA 6, HBD 0, PSA 54.74, QED 0.51
Compound (SMILES): C[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: MPTRCGHNRHDVNS-SFNIVYHDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 639.79, ALogP 3.34, HBA 8, HBD 5, PSA 171.74, QED 0.21
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)C
InChIKey: PCKWNCCWIOCGRM-AGIUHOORSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.41, ALogP 1.66, HBA 3, HBD 3, PSA 75.35, QED 0.55
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: RCTRGCIGJWEZKU-LEOXJPRUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 398.55, ALogP 3.44, HBA 4, HBD 3, PSA 84.58, QED 0.48
Compound (SMILES): Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: KQGGYEZSINLKFH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 374.5, ALogP 4.87, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: PZUVPFOEYUKFCA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of binding of [3H]WIN-35 428 to (DAT) dopamine transporter in rat striatum
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 375.49, ALogP 5.3, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): COc1cc(C2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3OC2CO)ccc1O
InChIKey: BVKQRAYKLBRNIK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 480.43, ALogP 3.16, HBA 10, HBD 5, PSA 159.05, QED 0.29
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)NC(CCS(=O)(=O)O)C(=O)O)cc1)C2
InChIKey: RYAKEVWNSQUJCU-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P48760
Assay: In vitro inhibition of mouse liver Folyl-polyglutamate synthase
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 480.5, ALogP -0.08, HBA 10, HBD 7, PSA 216.86, QED 0.23
Compound (SMILES): CC(CN)n1ccc2ccc3ccccc3c21
InChIKey: YMIOAAPNOLEXTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested for binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 224.31, ALogP 3.31, HBA 2, HBD 1, PSA 30.95, QED 0.71
Compound (SMILES): CN(CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: KYASZYNCIMXXBM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 493.49, ALogP 7.34, HBA 1, HBD 0, PSA 20.31, QED 0.3
Compound (SMILES): C[C@]12CCC(=O)C(SCCl)=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: KEVDHIRSYSCSSY-YGHRKMAYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.95, ALogP 5.34, HBA 3, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C(SCCl)=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: IJJJTAZQYVCQBF-NWUYABBNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 364.94, ALogP 5.26, HBA 3, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): CCC(CC)=NOCC(O)CNC(C)C.O=C(O)C(=O)O
InChIKey: JEAFYCSAAKJZGN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonistic activity against beta-1 adrenergic receptor of isolated guinea pig atria
Measurement: Kd = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 216.32, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.48
Compound (SMILES): CCCC(CCC)=NOCC(O)CNC(C)(C)C.O=C(O)C(=O)O
InChIKey: ULKNJWQZUHADHX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonistic activity against beta-1 adrenergic receptor of isolated guinea pig atria
Measurement: Kd = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 258.41, ALogP 2.71, HBA 4, HBD 2, PSA 53.85, QED 0.49
Compound (SMILES): CCC(CC)=NOCC(O)CNC(C)(C)C.O=C(O)C(=O)O
InChIKey: MIYZVGZIJWXZKW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonistic activity against beta-1 adrenergic receptor of isolated guinea pig atria
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 230.35, ALogP 1.93, HBA 4, HBD 2, PSA 53.85, QED 0.52
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1CCC(n3cnc4c(N)ncnc43)O1)OC2
InChIKey: OPEKMFYZJNOBCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.36, ALogP 3.13, HBA 10, HBD 1, PSA 123.61, QED 0.64
Compound (SMILES): Clc1ccc2c(c1Cl)CNCC2
InChIKey: WFPUBEDBBOGGIQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Dissociation constant(Ki) of compound was determined to measure PNMT-inhibitory potency
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 202.08, ALogP 2.64, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): COc1ccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: SUPURMVBOPJGOE-NSCUHMNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.58, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BXMJMALBICDTSR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 479.46, ALogP 7, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccc2ccccc2c1)Nc1ccccc1
InChIKey: QNJLXHAEXOQYAY-ZWXJPIIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 563.77, ALogP 5.93, HBA 3, HBD 3, PSA 59.64, QED 0.24
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1Cc1ccc(O)cc1)Nc1ccccc1
InChIKey: YYOVPCXQEQNQFG-SXOMAYOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.71, ALogP 4.89, HBA 4, HBD 4, PSA 80.2, QED 0.2
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1Cc1cccc(O)c1)Nc1ccccc1
InChIKey: LUXLLTJTBWVYLH-SXOMAYOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 529.71, ALogP 4.89, HBA 4, HBD 4, PSA 80.2, QED 0.2
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1Cc1ccccc1O)Nc1ccccc1
InChIKey: YUQZQAGAQUEFRO-SXOMAYOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 529.71, ALogP 4.89, HBA 4, HBD 4, PSA 80.2, QED 0.2
Compound (SMILES): CC(C)CC(CP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: MLMDXZWBKZKHCA-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 428.42, ALogP 2.39, HBA 5, HBD 4, PSA 142.03, QED 0.4
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: GTVSLESHUWUIKB-IZZDOVSWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.39, ALogP 1.7, HBA 4, HBD 3, PSA 112.57, QED 0.65
Compound (SMILES): CC(C)NCC(O)CON=C1CCCC1.O=C(O)C(=O)O
InChIKey: BQNUTALUCYNEDT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonistic activity against beta-1 adrenergic receptor of isolated guinea pig atria
Measurement: Kd = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 214.31, ALogP 1.29, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): COc1ccc(OC)c(C(O)C(C)NC(C)(C)C)c1
InChIKey: TWUSDDMONZULSC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonistic activity against beta-1 adrenergic receptor of isolated guinea pig atria
Measurement: Kd = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 267.37, ALogP 2.51, HBA 4, HBD 2, PSA 50.72, QED 0.86
Compound (SMILES): Clc1ccc2cc3n(c2c1)CCNC3
InChIKey: PSLRQWHMXFDQNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 206.68, ALogP 2.4, HBA 2, HBD 1, PSA 16.96, QED 0.7
Compound (SMILES): CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: ZBUHIKOFVVSCIC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.46, ALogP 6.95, HBA 1, HBD 0, PSA 20.31, QED 0.34
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MSHMIWQGNLOUQO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 465.44, ALogP 6.61, HBA 1, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC1CCc2ccccc2N1)[C@@H](C)CC)C(=O)NCC1CCc2ccccc2N1
InChIKey: VSCMODYZQPTTRD-CIIGNQARSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for its inhibitory activity in recombinant HIV-l protease
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 871.18, ALogP 6.99, HBA 7, HBD 7, PSA 160.69, QED 0.04
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)nc(O)c3C2)cc1)C(=O)O
InChIKey: YYXQTKSKWJEYRP-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Compound was evaluated for the inhibition of Folyl-polyglutamate synthase obtained from porcine
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.48, ALogP 0.38, HBA 9, HBD 7, PSA 188.51, QED 0.29
Compound (SMILES): Nc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCS(=O)(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: DEZOURQTRLKTPD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase (DHFR)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.47, ALogP 0.39, HBA 10, HBD 6, PSA 217.72, QED 0.23
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIKey: LULMWWPQEGUMMS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 451.41, ALogP 6.51, HBA 1, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(N/C(S)=N/c2ccccc2)cc1
InChIKey: KGYINUSJQMKODD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 365.44, ALogP 2.08, HBA 4, HBD 4, PSA 107.86, QED 0.36
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: HNQAVERRSLLMAZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 349.37, ALogP 1.69, HBA 4, HBD 4, PSA 124.6, QED 0.63
Compound (SMILES): Cc1nccn1Cc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: FBOSKNMUTXENHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3B (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHJ5
Assay: In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 294.38, ALogP 3.84, HBA 4, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): c1ccc(-c2csc(Cc3c[nH]cn3)n2)cc1
InChIKey: TVRYIDIUBFYXFE-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 241.32, ALogP 3.12, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: SRLRDANPCNKEBA-XQMIECQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 905.15, ALogP 5.71, HBA 9, HBD 5, PSA 189.23, QED 0.05
Compound (SMILES): CCCC[C@H](CC(O)C[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: BZVBHMQWVKUKBZ-HUQFNPNXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 837.11, ALogP 5.6, HBA 9, HBD 5, PSA 189.23, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CN(CCO)C(=O)O1
InChIKey: JDEPQSWJJOQGPH-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 670.81, ALogP 2.2, HBA 9, HBD 6, PSA 195.21, QED 0.16
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NS1(=O)=O
InChIKey: XVQJMBOSZQBZAX-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 689.88, ALogP 1.93, HBA 8, HBD 6, PSA 194.85, QED 0.17
Compound (SMILES): COc1ccc(-c2cn3ccccc3n2)c(OC)c1
InChIKey: XCFUVGRQBNMTRO-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 254.29, ALogP 3.02, HBA 4, HBD 0, PSA 35.76, QED 0.72
Compound (SMILES): CCCC(CCC)=NOCC(O)CNC(C)C.O=C(O)C(=O)O
InChIKey: TWWLNQLOENQLFU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonistic activity against beta-1 adrenergic receptor of isolated guinea pig atria
Measurement: Kd = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 244.38, ALogP 2.32, HBA 4, HBD 2, PSA 53.85, QED 0.46
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(C(=O)OC)c2[C@@H]1C
InChIKey: ZXWIDAPGUOZUDB-RHSMWYFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 303.45, ALogP 4.01, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(CCC(=O)O)cc2Cl)ccc1O
InChIKey: FKBQYOTZXSTGOY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor alpha) was determined
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 369.24, ALogP 5.63, HBA 3, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): CCCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: ISNKQRVZBOSGFV-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 668.84, ALogP 3.62, HBA 8, HBD 5, PSA 174.98, QED 0.19
Compound (SMILES): Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: RMMXTBMQSGEXHJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.3, ALogP 1.55, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(O)c2[C@H]1C
InChIKey: ZNLWDIZBTNNEHH-ZFWWWQNUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 261.41, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(OC)c2[C@H]1C
InChIKey: HVMJOCQDRCRUSG-HOCLYGCPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 275.44, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(C)CC(NP(=O)(O)OC1OC(C)C(O)C(O)C1O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZPHBZEQOLSRPAK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 543.51, ALogP 0.23, HBA 8, HBD 8, PSA 210.67, QED 0.18
Compound (SMILES): C/N=C(\N(C)C)N(C)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(C=O)CCCN=C(N)N
InChIKey: SAGCVJKNRQAXAI-ZTQTYMPPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 541.7, ALogP -0.62, HBA 7, HBD 5, PSA 196.84, QED 0.08
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(C(=O)c3ccccc3)c2[C@@H]1C
InChIKey: HOZLVWGBFHBKCK-XMSQKQJNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 349.52, ALogP 5.46, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): CC(C)(C)NCC(O)CON=C1CCCCC1.O=C(O)C(=O)O
InChIKey: HADHASSETQUUFH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonistic activity against beta-1 adrenergic receptor of isolated guinea pig atria
Measurement: Kd = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 242.36, ALogP 2.07, HBA 4, HBD 2, PSA 53.85, QED 0.73
Compound (SMILES): CC(C)NCC(O)CON=C1CCCCC1.O=C(O)C(=O)O
InChIKey: HEXYKEJOOSLEJQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 228.34, ALogP 1.68, HBA 4, HBD 2, PSA 53.85, QED 0.68
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(C(=O)O)cc2Br)ccc1O
InChIKey: QJSZKQGOEKSPPI-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor alpha) was determined
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 430.09, ALogP 5.53, HBA 3, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(CCC)C(=O)O)cc1
InChIKey: OCRZHCYMFUQPSM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 381.48, ALogP 4.37, HBA 5, HBD 1, PSA 77.24, QED 0.6
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(C(=O)O)C2CCCCC2)cc1
InChIKey: SEFHEEQEMQIRCI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.54, ALogP 5.15, HBA 5, HBD 1, PSA 77.24, QED 0.54
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RRTBHYJKYDWRDY-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 627.83, ALogP 3.8, HBA 7, HBD 6, PSA 165.67, QED 0.17
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(C(=O)O)cc2Cl)ccc1O
InChIKey: TVQYCFFCYRSFQF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor alpha) was determined
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.19, ALogP 5.31, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CN(CC(c1ccccc1)c1ccccc1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BPOQFKGJPSWXDH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 465.44, ALogP 6.56, HBA 1, HBD 0, PSA 20.31, QED 0.38
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(C)CC(NC(CCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: FYUUFFFGPVCJOK-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 660.77, ALogP 3.3, HBA 7, HBD 6, PSA 183.16, QED 0.11
Compound (SMILES): O=C(O)CCNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: QOZKFVLJGZGBOI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 339.44, ALogP 0.6, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)C(=O)NO
InChIKey: OMXNRRSBGWIVMU-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 237.25, ALogP 0.91, HBA 4, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sc(CC4CCCC4)cc3CN[C@H]1CC2
InChIKey: TZIQBANCPDRLOK-PXNSSMCTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.5, ALogP 4.44, HBA 4, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): CC1(C)[C@@H](C(=O)NCc2ccccc2)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@H](C(=O)NCc2ccccc2)C1(C)C
InChIKey: XTSOTYHBCMFVQM-WIGWXFGNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was measured against wild-type HIV-1 protease
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 758.96, ALogP 4.34, HBA 6, HBD 6, PSA 156.86, QED 0.09
Compound (SMILES): Cc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: UZRVEOMTWFQDCD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 236.27, ALogP 3.16, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1ccccc1)c1ccccc1
InChIKey: KRMRRUSVEHWWQG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.41, ALogP 6.22, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12
InChIKey: OGLXQFQATMRTEA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 252.28, ALogP 2.58, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C(O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: VRORTNGXAKZJML-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 635.96, ALogP 5.02, HBA 3, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)ccc1O
InChIKey: DGODJDXDANWOEP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor alpha) was determined
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 458.15, ALogP 5.85, HBA 3, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(C[C@@H](N)C(=O)O)cc2I)ccc1O
InChIKey: RNNRJYLAQGIPJH-OAHLLOKOSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor alpha) was determined
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 567.16, ALogP 4.47, HBA 4, HBD 3, PSA 92.78, QED 0.45
Compound (SMILES): CN(Cc1cc(Cl)cc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: WSHWSZCIPVWMBU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 398.33, ALogP 6.17, HBA 1, HBD 0, PSA 20.31, QED 0.49
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCc1cc(Cl)cc(Cl)c1
InChIKey: HFHAKFYUEVBREO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 384.31, ALogP 5.83, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): NC(=O)c1[nH]nc(C2N[C@H](CO)[C@H](O)[C@@H]2O)c1N
InChIKey: OCJZNDIBMCCZDH-KTRJNWGBSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity of compound against human purine nucleoside phosphorylase (PNP)
Measurement: Ki = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 257.25, ALogP -3.18, HBA 7, HBD 7, PSA 170.51, QED 0.3
Compound (SMILES): Nc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey: FBRAIVNJLBZIIY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora kinase B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.77, ALogP 3.87, HBA 4, HBD 1, PSA 64.16, QED 0.73
Compound (SMILES): CC(C)CC(NC(CCc1cccc(CN)c1)C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: UPQUVLRALDJIGY-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 469.58, ALogP 2.35, HBA 5, HBD 5, PSA 141.75, QED 0.29
Compound (SMILES): CC(C)CC(NC(C)C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: GBVIEUFQZMRIFR-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.42, ALogP 1.28, HBA 4, HBD 4, PSA 115.73, QED 0.51
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1
InChIKey: QELUYTUMUWHWMC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 174.2, ALogP 1.8, HBA 2, HBD 0, PSA 32.67, QED 0.64
Compound (SMILES): CCCCCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: RPOAEKBVMRYCPD-PXNSSMCTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 357.52, ALogP 4.83, HBA 4, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NC1=O
InChIKey: PHSCYXHYNYENOQ-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 653.83, ALogP 2.8, HBA 7, HBD 6, PSA 177.78, QED 0.18
Compound (SMILES): CC(C)ON1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: MUVJQZIFSBKHMD-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 684.84, ALogP 3.55, HBA 9, HBD 5, PSA 184.21, QED 0.19
Compound (SMILES): CC(C)CN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: AGHNZOVXHIKXMW-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 682.86, ALogP 3.87, HBA 8, HBD 5, PSA 174.98, QED 0.19
Compound (SMILES): C[C@@H]1[C@@H](C(=O)NCc2ccccc2)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](C)[C@H]1C(=O)NCc1ccccc1
InChIKey: WYBXHGHEBRRYPS-JSGVGOOMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was measured against wild-type HIV-1 protease
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 730.91, ALogP 3.56, HBA 6, HBD 6, PSA 156.86, QED 0.1
Compound (SMILES): Cc1ccccc1C1C(=O)c2ccccc2C1=O
InChIKey: BNNKKSAOPJGWFE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.27, ALogP 3.16, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against the human recombinant FPPSase (Farnesyl diphosphate) enzyme
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): CCON1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: SUCOFPWLDIYJOW-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 670.81, ALogP 3.16, HBA 9, HBD 5, PSA 184.21, QED 0.19
Compound (SMILES): Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1
InChIKey: HFPLHASLIOXVGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4 (CDK4/cyclin Dl)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 284.34, ALogP 3.13, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: BMWKQHPGKPJLPG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.92, ALogP 3.98, HBA 5, HBD 1, PSA 88.07, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: REOVDJIBQLUDPV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 422.85, ALogP 4.42, HBA 3, HBD 3, PSA 82.59, QED 0.58
Compound (SMILES): CC1CN=C(NC(C2CC2)C2CC2)C1
InChIKey: MWTQQMOGWWDKEL-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from imidazoline receptor I-1 of bovine chromaffin cell membranes
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 192.31, ALogP 2.2, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): C1CCC2N=C(NC(C3CC3)C3CC3)CC2C1
InChIKey: SDDHXPSVHYYHPD-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from imidazoline receptor I-1 of bovine chromaffin cell membranes
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 232.37, ALogP 3.13, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCCN1CCOCC1)[C@@H](C)CC)C(=O)NCCN1CCOCC1
InChIKey: YOCFUAMOLCTDLH-ISLZAEQUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for its inhibitory activity in recombinant HIV-l protease
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 807.09, ALogP 2.8, HBA 9, HBD 5, PSA 161.57, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccn1)[C@@H](C)CC)C(=O)NCc1ccccn1
InChIKey: URYLOQBBXADVOM-LBCJFLSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for its inhibitory activity in recombinant HIV-l protease
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 763, ALogP 5.33, HBA 7, HBD 5, PSA 162.41, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCc1nc2ccccc2[nH]1)[C@@H](C)CC)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: OSHGFGHMSBGKBM-JCKFMSLPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 841.07, ALogP 6.29, HBA 7, HBD 7, PSA 193.99, QED 0.04
Compound (SMILES): CC(C)CC(OP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: PYXYCBMAOSXARX-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 506.49, ALogP 3.3, HBA 6, HBD 4, PSA 151.26, QED 0.3
Compound (SMILES): CC(C)CC(NP(=O)(O)CNC(=O)OCc1ccccc1)C(N)=O
InChIKey: IDSGQYOPBGMPDY-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 357.35, ALogP 1.55, HBA 4, HBD 4, PSA 130.75, QED 0.5
Compound (SMILES): CC(C)CC(NP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NCC(=O)O
InChIKey: NGPZALJIIRWBPS-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 415.38, ALogP 1.26, HBA 5, HBD 5, PSA 154.06, QED 0.34
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1
InChIKey: XNZQZHPNELIADG-LFIBNONCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.61, ALogP 8.59, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: QLLJNZNWZIPIAL-LDADJPATSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.62, ALogP 8.09, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sc(C4CCCCC4)cc3CN[C@H]1CC2
InChIKey: RSAXYFBXTHUFBC-JXFKEZNVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 355.5, ALogP 4.76, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CC(C)CCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: BTLAJQAIHGUMKQ-OXJNMPFZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 343.49, ALogP 4.3, HBA 4, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CC(C)Cc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: JUSHFFHTINWVIE-HNAYVOBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 329.47, ALogP 3.91, HBA 4, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CC(C)c1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: XCVRPMHYLBIKRT-SCLBCKFNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 315.44, ALogP 3.83, HBA 4, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): CN1C(=O)c2ccccc2C(CC(=O)c2ccc(F)cc2)C1=O
InChIKey: CMTZKBGGUDQUGR-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for the inhibitory activity against HRV-14 (human rhinovirus) Protease 3C
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 311.31, ALogP 2.79, HBA 3, HBD 0, PSA 54.45, QED 0.65