lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(C)c(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(C#N)c4)cccc32)c1C
InChIKey: HNTXQDRFWJBZGO-FJEPWZHXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: In vitro binding affinity towards rat glucagon receptor
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 450.54, ALogP 5.26, HBA 5, HBD 2, PSA 90.41, QED 0.32
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)c1
InChIKey: SXEFYDAWADNVLU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 7.58 nM (pChEMBL 8.119999885559082)
Descriptors: MW 408.5, ALogP 3.17, HBA 6, HBD 1, PSA 70.84, QED 0.58
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3nccc4ccccc34)CC2)c1
InChIKey: MGZOXAOAEVISHM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3cccc(C)c3C)CC2)c1
InChIKey: HDEPBPKSVYTTAM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 395.55, ALogP 3.64, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: TZRBHYBSDPWVRW-WKULSOCRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: In vitro inhibitory activity against rat glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.53, ALogP 4.75, HBA 7, HBD 2, PSA 113.17, QED 0.34
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cccc32)cc1
InChIKey: JJGVEWLQTOEULJ-RWPZCVJISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 445.95, ALogP 5.94, HBA 4, HBD 2, PSA 66.62, QED 0.28
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: CIWCIDRTACZSAZ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3177.1 nM (pChEMBL 5.5)
Descriptors: MW 283.71, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCCCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1.O=C(O)C(F)(F)F
InChIKey: AMOVQHOGODRZRL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.63, ALogP 4.07, HBA 6, HBD 4, PSA 156.95, QED 0.19
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccncc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: YLGSFAOEFWUIKO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor from rat pancreas using [I125]-L-364,718 as the radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.58, ALogP 4.48, HBA 5, HBD 2, PSA 103.76, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
InChIKey: BNIXNHYHBPXENI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor from rat pancreas using [I125]-L-364,718 as the radioligand
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 517.59, ALogP 4.91, HBA 5, HBD 2, PSA 103.76, QED 0.35
Compound (SMILES): c1csc(-c2ccccc2NCC2=NCCN2)c1
InChIKey: WOEAXPAQYOXTOS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 257.36, ALogP 2.83, HBA 4, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccncc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
InChIKey: SRJQZTRUBZDAHV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor from rat pancreas using [I125]-L-364,718 as the radioligand
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 517.59, ALogP 4.91, HBA 5, HBD 2, PSA 103.76, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(-c2cccc3ccccc23)cc1
InChIKey: PKQVYJOPUCLLCD-UHFFFAOYSA-N
Target: Peptidoglycan-N-acetylglucosamine deacetylase BC_1974 (SINGLE PROTEIN), Bacillus cereus (strain ATCC 14579 / DSM 31 / JCM 2152 / NBRC 15305 /NCIMB 9373 / NRRL B-3711)
UniProt: Q81EJ6
Assay: Competitive inhibition of recombinant Bacillus cereus BC1974 expressed in Escherichia coli using varying levels of GlcNAc5 as substrate measured after 5 mins in presence of fluorescamine by Line-weaver burk plot analysis
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 263.3, ALogP 3.63, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): O=C(NO)c1cccc(-c2ccccc2)c1
InChIKey: SEPGPMDDTZHYJV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by [3H]acetyl histone peptide assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 213.24, ALogP 2.47, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2nn(CCCNC3=NCCN3)cc2c1)C(=O)O)OCc1ccccc1
InChIKey: UOWUBGMEVPOJFI-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Br)cc1N1CCNCC1
InChIKey: OCIBSJABYJIGGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cells using [3H]8-OH-DPAT as the radioligand
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 505.23, ALogP 3.43, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): c1ccc(-c2cnccn2)c(NCC2=NCCN2)c1
InChIKey: SUBLOIVGKGUTMT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 253.31, ALogP 1.56, HBA 5, HBD 2, PSA 62.2, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccnc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: SOEPHIPDKNDCDJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor from rat pancreas using [I125]-L-364,718 as the radioligand
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 495.58, ALogP 4.48, HBA 5, HBD 2, PSA 103.76, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc(N=C=S)cc4)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: MQXHRAHADPPNRD-OWGJQLEISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory concentration was determined against delta-opioid receptor using [3H]- DPDPE radioligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 490.63, ALogP 4.28, HBA 7, HBD 2, PSA 74.52, QED 0.47
Compound (SMILES): Cc1ncc(-c2ccccc2NCC2=NCCN2)o1
InChIKey: VSSYIFVXYPNECD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): FC(F)(F)c1cccnc1-c1ccccc1NCC1=NCCN1
InChIKey: UVRHJIRCYLAJKN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 320.32, ALogP 3.18, HBA 4, HBD 2, PSA 49.31, QED 0.91
Compound (SMILES): Nc1nccc(-c2ccccc2NCC2=NCCN2)n1
InChIKey: OAHLECZZVVVHND-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.32, ALogP 1.14, HBA 6, HBD 3, PSA 88.22, QED 0.77
Compound (SMILES): N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCCC2)o1
InChIKey: OKPXRTAMAGECKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase (AChE) from rat brain was determined
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.46, ALogP 1.52, HBA 7, HBD 2, PSA 91.26, QED 0.57
Compound (SMILES): Cc1cccnc1-c1ccccc1NCC1=NCCN1
InChIKey: RPXGGOSHABXVKK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 2.47, HBA 4, HBD 2, PSA 49.31, QED 0.89
Compound (SMILES): c1ccc(-c2ccccc2NCC2=NCCN2)nc1
InChIKey: GXGVZZFPDOETFM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 252.32, ALogP 2.16, HBA 4, HBD 2, PSA 49.31, QED 0.88
Compound (SMILES): C[C@H](c1c[nH]c2ccccc12)[C@H](N)C(=O)N[C@H]1CSSC(C)(C)[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: LJQMWAVPPSOEPT-CPNZNVGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for rat brain Opioid receptor delta 1
Measurement: IC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 1157.39
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)[C@@H](C)c2c[nH]c3ccccc23)CSSC1(C)C)C(N)=O
InChIKey: LJQMWAVPPSOEPT-CESZTBJYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for rat brain Opioid receptor delta 1
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 1157.39
Compound (SMILES): C[C@H](c1ccccc1)[C@H](N)C(=O)N[C@H]1CSSC(C)(C)[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: OONQMYZFBYFYPK-ABOIFAIOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for rat brain Opioid receptor delta 1
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 1118.35
Compound (SMILES): c1ccc(COCc2ccccc2)cc1
InChIKey: MHDVGSVTJDSBDK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.26, ALogP 3.4, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4cccc(CN=C=S)c4)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: ZZUMMIIZPPHGNB-ILORQFCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory concentration was determined against delta-opioid receptor using [3H]- DPDPE radioligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.65, ALogP 4.14, HBA 7, HBD 2, PSA 74.52, QED 0.44
Compound (SMILES): c1cnc(-c2ccccc2NCC2=NCCN2)nc1
InChIKey: CMDSTJSCXRZEFV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 253.31, ALogP 1.56, HBA 5, HBD 2, PSA 62.2, QED 0.87
Compound (SMILES): Cc1cc2ccccc2n1Nc1ccncc1
InChIKey: SPGFFOXASUPGGC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 223.28, ALogP 3.22, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Cc1cn(Nc2ccncc2)c2ccccc12
InChIKey: FOWTXXOWJKWIGY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 223.28, ALogP 3.22, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: PUJBYHNHFFSJKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Compound was evaluated for the inhibition of acetylcholinesterase in Torpedo californica
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 467.74, ALogP 6.09, HBA 3, HBD 2, PSA 44.37, QED 0.31
Compound (SMILES): CCN(c1ccncc1)n1ccc2ccccc21
InChIKey: RBKZPZVPVZNIMS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 237.31, ALogP 3.33, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)[O-])cc1)NC[C@H](O)c1cccc(Cl)c1.[Na+]
InChIKey: SNJIJYKMYQRHRC-WJKBNZMCSA-M
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.84, ALogP 3.06, HBA 4, HBD 3, PSA 78.79, QED 0.64
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: FBLHWWHWLOLXDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Compound was evaluated for the inhibition of acetylcholinesterase in Torpedo californica
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.69, ALogP 5.31, HBA 3, HBD 2, PSA 44.37, QED 0.41
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNC2=NCCN2)c1)C(=O)O)OCc1ccccc1
InChIKey: JYPXJVSIGAJMKK-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): O=C(CCc1ccccc1)NO
InChIKey: HYBGBWAPFWWJRE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 165.19, ALogP 1.12, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): Clc1ccc2c(ccn2Nc2ccncc2)c1
InChIKey: SDCIJOLMGUGDKZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 243.7, ALogP 3.56, HBA 3, HBD 1, PSA 29.85, QED 0.75
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)C2=CSC=CN2)CSSC1(C)C)C(N)=O
InChIKey: VLURVJSCXULELD-HVLWERHHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for rat brain Opioid receptor delta 1
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1082.3
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)c2c[nH]c3ccccc23)CSSC1(C)C)C(N)=O
InChIKey: LJQMWAVPPSOEPT-LXTBHGKTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for rat brain Opioid receptor delta 1
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1157.39
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: MADMAPUCTHVXHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in Torpedo californica
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 495.8, ALogP 6.87, HBA 3, HBD 2, PSA 44.37, QED 0.23
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCNC2=NCCN2)c1)C(=O)O)OCc1ccccc1
InChIKey: QMSXSEJLMHGKCI-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 493.52, ALogP 0.69, HBA 9, HBD 5, PSA 158.97, QED 0.28
Compound (SMILES): Clc1ccc(C2=CCNCC2)cn1.O=C(O)/C=C\C(=O)O
InChIKey: RUVMAAHXCOZUJX-BTJKTKAUSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of [3H]-5-HT binding to 5-hydroxytryptamine 1B receptor in rat striatum; Residual radioligand binding higher than 50%
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 194.66, ALogP 2.11, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): CO/N=C(\C)c1ccccc1NCC1=NCCN1
InChIKey: NGYBTBMSZNTFFJ-LICLKQGHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.31, ALogP 1.47, HBA 5, HBD 2, PSA 58.01, QED 0.61
Compound (SMILES): Cc1ccsc1-c1ccccc1NCC1=NCCN1
InChIKey: HCEHSLLRVKRKFF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 271.39, ALogP 3.14, HBA 4, HBD 2, PSA 36.42, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1)NO
InChIKey: FPOQLQZHRCEVOT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 11620 nM (pChEMBL 4.929999828338623)
Descriptors: MW 151.16, ALogP 0.73, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccccc2NCC2=NCCN2)o1
InChIKey: XLGXOZAAAMQPIO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 255.32, ALogP 2.67, HBA 4, HBD 2, PSA 49.56, QED 0.88
Compound (SMILES): Cc1nc(-c2ccccc2NCC2=NCCN2)no1
InChIKey: NHQBBQYXJYNTCW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 257.3, ALogP 1.46, HBA 6, HBD 2, PSA 75.34, QED 0.87
Compound (SMILES): CC/C(=N/OC)c1ccccc1NCC1=NCCN1
InChIKey: VNALJYKFTZMOJJ-PDGQHHTCSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.34, ALogP 1.86, HBA 5, HBD 2, PSA 58.01, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cccc3c2cnn3CCCNc2ncc[nH]2)C(=O)O)c(C)c1
InChIKey: BBTQRSLBYSQZQW-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 553.65, ALogP 2.35, HBA 8, HBD 5, PSA 171.1, QED 0.17
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCCNC2=NCCN2)c1)C(=O)O)OCc1ccccc1
InChIKey: CHXMWKNJEZEGHL-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 521.58, ALogP 1.47, HBA 9, HBD 5, PSA 158.97, QED 0.22
Compound (SMILES): CN1C2C=C(c3ccc(Cl)nc3)CC1CC2.O=C(O)/C=C\C(=O)O
InChIKey: PGAJQMRHVSCRQM-BTJKTKAUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine receptor M2 in rat heart atria at 10e-5 M of compound concentration
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 234.73, ALogP 2.98, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CO/N=C/c1ccccc1NCC1=NCCN1
InChIKey: PTJZNEIRBPOVRN-LZYBPNLTSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.29, ALogP 1.08, HBA 5, HBD 2, PSA 58.01, QED 0.59
Compound (SMILES): CC/C(=N\OC)c1ccccc1NCC1=NCCN1
InChIKey: VNALJYKFTZMOJJ-LDADJPATSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 260.34, ALogP 1.86, HBA 5, HBD 2, PSA 58.01, QED 0.61
Compound (SMILES): CCO/N=C(\C)c1ccccc1NCC1=NCCN1
InChIKey: PWTSJGTVQUBKFO-WOJGMQOQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.34, ALogP 1.86, HBA 5, HBD 2, PSA 58.01, QED 0.61
Compound (SMILES): Clc1ccc(-c2cccnc2)cn1
InChIKey: YCGSHYGAGAYBMU-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 190.63, ALogP 2.8, HBA 2, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): C[C@H](CNc1cccc(CCS(=O)(=O)NS(=O)(=O)c2ccccc2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: IABOTPGCAUXJSC-CLOONOSVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Activity against human beta 2 adrenergic receptor (AR), expressed in CHO cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 552.12, ALogP 3.31, HBA 7, HBD 4, PSA 124.6, QED 0.26
Compound (SMILES): Cc1noc(-c2ccccc2NCC2=NCCN2)n1
InChIKey: GETLEMAHEPUIBB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.3, ALogP 1.46, HBA 6, HBD 2, PSA 75.34, QED 0.87
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1
InChIKey: GVYNMUHOCJCTAC-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: O54890
Assay: Antagonist activity at mouse endothelial alpha2bbeta3 integrin receptor by cell adhesion assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 580.45, ALogP 2.73, HBA 8, HBD 5, PSA 171.1, QED 0.16
Compound (SMILES): C[C@H](CNc1ccc(CNS(C)(=O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: JGYNTMJALPWZNW-KUHUBIRLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.95, ALogP 2.51, HBA 5, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC(=O)NCc1ccc(NC[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: PHCQHHUHBQVLPB-VLIAUNLRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 375.9, ALogP 3.1, HBA 4, HBD 4, PSA 73.39, QED 0.54
Compound (SMILES): C[C@H](CNc1ccc(CCC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: PBYLYDVMGVRMLG-KUHUBIRLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.88, ALogP 3.48, HBA 4, HBD 4, PSA 81.59, QED 0.51
Compound (SMILES): c1ccc2nn(Nc3ccncc3)cc2c1
InChIKey: HAJXHZRMFWRJQH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 210.24, ALogP 2.31, HBA 4, HBD 1, PSA 42.74, QED 0.71
Compound (SMILES): Brc1ccc2c(ccn2Nc2ccncc2)c1
InChIKey: CGFBQVYTBDDHBS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.15, ALogP 3.67, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc2c(ccn2Nc2ccncc2)c1
InChIKey: LKXCLZURUSBJKI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 254.25, ALogP 2.82, HBA 5, HBD 1, PSA 72.99, QED 0.58
Compound (SMILES): CN(c1ccncc1)n1ccc2ccccc21
InChIKey: DZLHSFJMKLMKMN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 223.28, ALogP 2.94, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): C[C@H](CNc1ccc(CC(=O)Nc2nccs2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: XFJQPNTUWJJACN-QRWLVFNGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.99, ALogP 4.1, HBA 6, HBD 4, PSA 86.28, QED 0.38
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)CSSC1(C)C)C(N)=O
InChIKey: UGJHJTQROKIYLL-CCDPMWLASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for rat brain Opioid receptor delta 1
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 1143.36
Compound (SMILES): Cc1nc(-c2ccccc2NCC2=NCCN2)co1
InChIKey: JIXBFNDMCXDDHF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): Cc1nc(-c2ccccc2NCC2=NCCN2)cs1
InChIKey: VMGZXQADEXNHID-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 272.38, ALogP 2.53, HBA 5, HBD 2, PSA 49.31, QED 0.9
Compound (SMILES): c1coc(-c2ccccc2NCC2=NCCN2)c1
InChIKey: DCUZNLXOAOSQBG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 241.29, ALogP 2.36, HBA 4, HBD 2, PSA 49.56, QED 0.86
Compound (SMILES): O=C(N[C@H](CNC(=O)c1ccc2cn(CCCNC3=NCCN3)nc2c1)C(=O)O)OCc1ccccc1
InChIKey: VFRWCLCYOPCPMX-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): c1ccc(-c2ncco2)c(NCC2=NCCN2)c1
InChIKey: PBLOKLHEMAJIKI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): c1ccc(-c2ccno2)c(NCC2=NCCN2)c1
InChIKey: LQBHYWDFUZWZET-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): Cc1ncoc1-c1ccccc1NCC1=NCCN1
InChIKey: KUBADPQAWRUMPM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3ccccc3)cc2)CCC1
InChIKey: KKMNLDWJDASMGY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory activity against rat dihydroorotate dehydrogenase 
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.35, ALogP 3.86, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): C[C@H](CNc1cccc(CNC(=O)NS(=O)(=O)c2ccccc2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: GCPYHBLSPJNXID-KOSHJBKYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Concentration that causes 50% inhibition of human beta 2 adrenergic receptor (AR), expressed in CHO cells.
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 517.05, ALogP 3.65, HBA 6, HBD 5, PSA 119.56, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2cccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)c2)cc1
InChIKey: NKVSVXNFJOOTMR-CLOONOSVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Concentration that causes 50% inhibition of human beta 2 adrenergic receptor (AR), expressed in CHO cells.
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 516.06, ALogP 3.82, HBA 6, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O)CC(=O)O
InChIKey: XBLYYDDTTORRLT-QFFDILLMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 745.8, ALogP -5.71, HBA 18, HBD 5, PSA 336.44, QED 0.09
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)CSSC1(C)C)C(N)=O
InChIKey: VZDYOAZXFPOIMZ-MDTUBHLHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for rat brain Opioid receptor delta 1
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1116.34
Compound (SMILES): C[C@H](c1c[nH]c2ccccc12)[C@@H](N)C(=O)N[C@H]1CSSC(C)(C)[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: LJQMWAVPPSOEPT-AIKUAUJNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for rat brain Opioid receptor delta 1
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1157.39
Compound (SMILES): Cc1ccc(CNC(=O)Cc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: PHRSTEUVRCQEGQ-IBVKSMDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.03, ALogP 4.63, HBA 4, HBD 4, PSA 73.39, QED 0.33
Compound (SMILES): Cc1cc(-c2ccccc2NCC2=NCCN2)on1
InChIKey: SPPYMDUFKYIYOR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): CCCCCCCOc1ccc2cc(C(=O)NO)ccc2c1
InChIKey: DXZUUTOHWHBJMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.39, ALogP 4.31, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): CCCN(c1ccncn1)n1ccc2ccccc21
InChIKey: PWZMTBUSUJELNZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 252.32, ALogP 3.11, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): CCCN(c1cc(Cl)ncn1)n1ccc2ccccc21
InChIKey: XPRQYNYHTBQVGX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 286.77, ALogP 3.76, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): C[C@H](CNc1ccc(CC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FUQCILPMICPJAL-ACJLOTCBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.86, ALogP 3.09, HBA 4, HBD 4, PSA 81.59, QED 0.55
Compound (SMILES): CCCCN(c1ccncc1)n1ccc2ccccc21
InChIKey: OSRPQIAWURAKDF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 265.36, ALogP 4.11, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): CCCN(c1ccncc1)n1cc2ccccc2n1
InChIKey: MYHWCLVILIUBBP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 252.32, ALogP 3.11, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)O)c(C)c1
InChIKey: UQSXTDKNKMCKEM-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: O54890
Assay: Antagonist activity at mouse endothelial alpha2bbeta3 integrin receptor by cell adhesion assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 553.64, ALogP 2.35, HBA 8, HBD 5, PSA 171.1, QED 0.17
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2c(F)cc(-c3cccc(OC(F)(F)F)c3)cc2F)CCC1
InChIKey: VTGXLCZUWFYELR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory activity against rat dihydroorotate dehydrogenase
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.32, ALogP 5.03, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): C[C@H](CNc1ccc(CCS(=O)(=O)NC(=O)c2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FCPALNDUDOQUGN-CLOONOSVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Concentration that causes 50% inhibition of human beta 2 adrenergic receptor (AR), expressed in CHO cells.
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 516.06, ALogP 3.77, HBA 6, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)CCC1
InChIKey: HXVDQTDBVMYWOO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory activity against rat dihydroorotate dehydrogenase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.31, ALogP 5.31, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)c2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: OONQMYZFBYFYPK-BRJFMIJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for rat brain Opioid receptor delta 1
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1118.35
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: QZSYRRXEBNSEIL-IBVKSMDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.08, ALogP 4.29, HBA 5, HBD 4, PSA 90.46, QED 0.3
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: LAOYKAPCPZXMLS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.52, ALogP 3.74, HBA 6, HBD 4, PSA 156.95, QED 0.22
Compound (SMILES): CCCN(c1ccncc1)n1cc(C)c2ccccc21
InChIKey: JFXXREWKFGYUCE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 265.36, ALogP 4.02, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cccc(C(=N)N)c2)n1
InChIKey: HKMDEQIJNRKKNH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 491.55, ALogP 3.93, HBA 6, HBD 3, PSA 130.93, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)N(O)C1CCCCC1
InChIKey: SNOLZCVFSGCMIF-ACCUITESSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 295.38, ALogP 4.4, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CCCN(c1ccncc1)n1ccc2cc(OC)ccc21
InChIKey: SYFFAEMYTWTOCA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 281.36, ALogP 3.72, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): Cc1cccc(NCNC2N=C(c3cc[nH]n3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: YTGBKAHCXKZZPK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor from rat pancreas using [I125]-L-364,718 as the radioligand
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 458.57, ALogP 3.5, HBA 6, HBD 3, PSA 102.48, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3c[nH]cn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: FSMKRXSKTRURHZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor from rat pancreas using [I125]-L-364,718 as the radioligand
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 472.55, ALogP 3.67, HBA 5, HBD 3, PSA 119.55, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3nccn3C)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: ZBKAHQXTUGZLOF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor from rat pancreas using [I125]-L-364,718 as the radioligand
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 486.58, ALogP 3.68, HBA 6, HBD 2, PSA 108.69, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: OCWLXZANZZFWCX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor from rat pancreas using [I125]-L-364,718 as the radioligand
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 483.57, ALogP 4.34, HBA 5, HBD 2, PSA 103.76, QED 0.56
Compound (SMILES): CC1(C)CC=C(c2ccc(F)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: MZLZEMLQPLDQNL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.46, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: WIZHKNTXIRSNRK-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.58, ALogP 7.2, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1
InChIKey: ILTMQKYWOPLCSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cells using [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.78, ALogP 3.87, HBA 5, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cnccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: KOEIHWXONGXVSY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor from rat pancreas using [I125]-L-364,718 as the radioligand
Measurement: IC50 = 1356 nM (pChEMBL 5.869999885559082)
Descriptors: MW 484.56, ALogP 3.73, HBA 6, HBD 2, PSA 116.65, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ncc[nH]3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: DTHSYMUBBFRCQB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor from rat pancreas using [I125]-L-364,718 as the radioligand
Measurement: IC50 = 2615 nM (pChEMBL 5.579999923706055)
Descriptors: MW 472.55, ALogP 3.67, HBA 5, HBD 3, PSA 119.55, QED 0.52