lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccccc2)CC(=O)NO)cc1
InChIKey: FCCDGLDMUDUABZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2), gelatinase-A
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.44, ALogP 2.37, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](SSc2ccc([N+](=O)[O-])cn2)CCC3C1C5
InChIKey: RAEKUJQUZFRYFZ-LGAANGJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its binding affinity to mu opioid receptors in rat brain
Measurement: EC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.58, ALogP 4.17, HBA 8, HBD 1, PSA 88.73, QED 0.42
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(C(=O)N(C)C)cc54)c3=O)C[C@@H]21
InChIKey: YPFGPDZKQYRMBT-LAUBAEHRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 518.64, ALogP 3.28, HBA 7, HBD 1, PSA 87.64, QED 0.44
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc([N+](=O)[O-])cc54)c3=O)C[C@@H]21
InChIKey: AWELRFDLBAVQSC-IFXJQAMLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 492.56, ALogP 3.48, HBA 8, HBD 1, PSA 110.47, QED 0.34
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(C)cc54)c3=O)C[C@@H]21
InChIKey: ZVEGISGGPKQZEM-OXJNMPFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 461.59, ALogP 3.88, HBA 6, HBD 1, PSA 67.33, QED 0.5
Compound (SMILES): CCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: SJEBAWHUJDUKQK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.27, ALogP 3.02, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): COc1cccc2c1CCC1CN(CCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC21
InChIKey: JSVIAXKQDMQOAP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 461.59, ALogP 3.97, HBA 6, HBD 1, PSA 67.33, QED 0.49
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cc(C(N)=O)ccc54)c3=O)C[C@@H]21
InChIKey: PAECRPIUSNYFKV-HNAYVOBHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 490.59, ALogP 2.67, HBA 7, HBD 2, PSA 110.42, QED 0.45
Compound (SMILES): CC(C)C[C@@H](N)P(=O)(O)O
InChIKey: HGCAUCAWEADMPM-YFKPBYRVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 167.15, ALogP 0.49, HBA 2, HBD 3, PSA 83.55, QED 0.53
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cc(C#N)ccc54)c3=O)C[C@@H]21
InChIKey: BEGSWXFCPNJFKG-OXJNMPFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 472.57, ALogP 3.45, HBA 7, HBD 1, PSA 91.12, QED 0.49
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC21
InChIKey: WIRHRVAPDHCAEN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 430.51, ALogP 2.84, HBA 5, HBD 2, PSA 83.12, QED 0.52
Compound (SMILES): NC[C@H](O)c1cc(O)c(O)cc1F
InChIKey: SBUQBFTXTZSRMH-QMMMGPOBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]prazosin from human adrenergic beta2 receptor T164I mutant expressed in CHO cell membrane
Measurement: Ki = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIKey: YXEWOFIFVMEZPI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 2 in SMS-KAN cell membranes
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 492.02, ALogP 3.54, HBA 3, HBD 5, PSA 120.1, QED 0.16
Compound (SMILES): COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c(oc5ccccc54)c3=O)CC21
InChIKey: BGHNZJFYSHXJFO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 431.49, ALogP 3.11, HBA 6, HBD 1, PSA 80.47, QED 0.54
Compound (SMILES): COc1cccc2c1CCC1CN(CCCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC21
InChIKey: PJUNYVKXGHDWBR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 475.61, ALogP 4.36, HBA 6, HBD 1, PSA 67.33, QED 0.42
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccc(Cl)cc1)C(=O)N[C@H]1CCc2ccccc21
InChIKey: GUAYHTLGOSYHNP-IHSPPPAMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 2 in SMS-KAN cell membranes
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 518.06, ALogP 4.02, HBA 3, HBD 5, PSA 120.1, QED 0.16
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
InChIKey: LWAFSWPYPHEXKX-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 1.7, HBA 4, HBD 3, PSA 70.59, QED 0.77
Compound (SMILES): N=C(N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: HTYFFCPFVMJTKM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.66, ALogP 1.17, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): CC(C)C[C@H](N)P(=O)(O)O
InChIKey: HGCAUCAWEADMPM-RXMQYKEDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 167.15, ALogP 0.49, HBA 2, HBD 3, PSA 83.55, QED 0.53
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: AOXOCDRNSPFDPE-UKEONUMOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for the 50% inhibition level against [125I]- gastrin binding in AR42J cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 2116.25
Compound (SMILES): COc1cccc2c1C1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC1CC2
InChIKey: AUTDQXWEIXAWCN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCC1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC21
InChIKey: SMGPPOYWLBSXLR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: RDOIQAHITMMDAJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 477.05, ALogP 5.09, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C(c2ccc(C)cc2)c2ccc(C)cc2)CC1
InChIKey: BGURRFIDCHOENU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 498.67, ALogP 5.15, HBA 4, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3cccc(O)c3)C(=O)N3CCC[C@H](N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C
InChIKey: ONJZYZYZIKTIEG-CFBQITSMSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of PPIA (unknown origin) using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate preincubated for 1 hr followed by substrate addition measured for 6 mins by absorbance based assay
Measurement: IC50 = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1090.41
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCNC(=O)CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: JVWYCGQDBYDWDA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.51, ALogP 2.85, HBA 6, HBD 1, PSA 101.78, QED 0.37
Compound (SMILES): O=C1NCCN1CCN1CCCC(c2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIKey: XTOXNGQJKCDLHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.51, ALogP 4.04, HBA 2, HBD 2, PSA 51.37, QED 0.69
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: RNZDANXNAQIPPL-VKONIRKNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 601.66, ALogP 5.95, HBA 4, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccnc1)c1ccccc1CO2
InChIKey: WRJNCTCXXBJSPT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 456.55, ALogP 3.47, HBA 6, HBD 2, PSA 105.59, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2ccc(C(F)(F)F)nc12
InChIKey: HBRLPTMZNRCNBL-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 416.19, ALogP 5.22, HBA 4, HBD 1, PSA 64.11, QED 0.64
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CC1CN(C3)C2
InChIKey: LBXVOPLYLDLZEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 receptor using the rat tunica muscularis mucosae (TMM) esophagus strip assay
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 335.83, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: OWEVFHDZQFKJLN-ZRTHHSRSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 617.66, ALogP 7.19, HBA 6, HBD 0, PSA 59.08, QED 0.18
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCCCCCCCCNC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)C1
InChIKey: HEABXBKCOZEPLO-GASGPIRDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity serotonin uptake into rat synaptosomes using [3H]5-HT
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 615.69, ALogP 6.34, HBA 4, HBD 2, PSA 64.68, QED 0.26
Compound (SMILES): CNCC(O)c1ccc(O)c(O)c1F
InChIKey: HGZKLMFEVVYGMO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonistic potency at alpha-1 adrenergic receptor for the amine-induced increase of phosphatidylinositol breakdown in synaptoneurosomes from guinea pig cerebral cortex
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 201.2, ALogP 0.49, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
InChIKey: JBMKAUGHUNFTOL-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.73, ALogP -0.06, HBA 5, HBD 2, PSA 118.69, QED 0.75
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1F
InChIKey: FOTRTWXNJQSQJS-LURJTMIESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding of [3H]dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: BFHQGCXVEJLAPS-XDZXDJIYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 547.52, ALogP 5.24, HBA 6, HBD 0, PSA 59.08, QED 0.33
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: LFISDUDYQBWOKG-FIWUVGJJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 10)
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 592.62, ALogP 3.39, HBA 8, HBD 3, PSA 158.82, QED 0.19
Compound (SMILES): c1ccc(CCN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1
InChIKey: HQXCPXHVSRWLFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 380.54, ALogP 6.26, HBA 1, HBD 1, PSA 19.03, QED 0.43
Compound (SMILES): Fc1ccc(-c2[nH]c3cc(F)ccc3c2C2CCCNC2)cc1
InChIKey: VMCOPKACEUYYIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 312.36, ALogP 4.58, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: SUFUKZSWUHZXAV-BTJKTKAUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): CC1=C(C(=O)NCC(C)CN2CCC(C#N)(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: VSLQTFZJPROMOL-BDPMCISCSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 507.59, ALogP 3.55, HBA 5, HBD 2, PSA 98.12, QED 0.6
Compound (SMILES): Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: QJQORSLQNXDVGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Inhibitory potency against rat stomach fundus 5-hydroxytryptamine 2B receptor
Measurement: Kd = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CC(C)(C)c1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: NJCWASKCTHVLLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.83, ALogP 4.63, HBA 2, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2C2CCCNC2)cc1
InChIKey: FYHCOUIJWCQUMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 276.38, ALogP 4.3, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: ZQCNGXUHVDDWMJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 437.59, ALogP 4.88, HBA 3, HBD 1, PSA 56.13, QED 0.51
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)Cc2ccc(C)cc2)CC1
InChIKey: RLWVXIUJPCHTSK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 408.54, ALogP 3.25, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CN1CCCCC1c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: YKKPUIDGSXNPRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.41, ALogP 4.99, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1
InChIKey: BZZGFQBQMDECGA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Beta-1 adrenergic receptor-Antagonism in isolated rat heart ventricle. ( for S-enantiomer)
Measurement: Kd = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 330.47, ALogP 3.95, HBA 4, HBD 2, PSA 53.85, QED 0.56
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)c2ccc(Cl)cc2)C1
InChIKey: WNRYFOCASVSPDN-PKTZIBPZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 476.45, ALogP 4.75, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: HPZXFJLEWNDGNJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 453.54, ALogP 3.41, HBA 6, HBD 1, PSA 101.78, QED 0.27
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1
InChIKey: DMVOXQPQNTYEKQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 169.23, ALogP 2.94, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3cnc4ccccc4c3)C[C@H]2Cc2ccccc2)c1
InChIKey: UISKGTZVONGFBF-URLMMPGGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for inhibition of NK1 receptor from gerbil midbrain
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.63, ALogP 5.86, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CSc1cc2c(cc1C(F)(F)C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: CGYUZGMBQZEWFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.38, ALogP 5.05, HBA 3, HBD 1, PSA 45.23, QED 0.58
Compound (SMILES): CNC(=N)NC(=O)Nc1c(C)cccc1C
InChIKey: RRHJHSBDJDZUGL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.28, ALogP 1.58, HBA 2, HBD 4, PSA 77.01, QED 0.43
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3F)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: WIVOLWKUZIBRAF-OAQYLSRUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 542.58, ALogP 4.53, HBA 4, HBD 1, PSA 76.44, QED 0.41
Compound (SMILES): C=CCc1ccc(O)c(OC)c1
InChIKey: RRAFCDWBNXTKKO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human MDA-kb2 cells co-transfected with MMTV-luc assessed as decrease in DHT-induced luciferase activity by reporter gene assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 164.2, ALogP 2.13, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: XYLJNLCSTIOKRM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 292.14, ALogP 1.76, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(Cl)cc2)C(C)C)CC1
InChIKey: QVVUBPXTGZZTIW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.04, ALogP 5.45, HBA 3, HBD 1, PSA 56.13, QED 0.54
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCNC(=O)C(c2ccccc2)C2CCCC2)CC1
InChIKey: CYPCIJWPPPMXEY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 429.61, ALogP 5.02, HBA 3, HBD 1, PSA 56.13, QED 0.6
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: SZRPDCCEHVWOJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 323.81, ALogP 3.67, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: QEGGTROSBAMMCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 15 mins prior to substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 3.87, HBA 4, HBD 0, PSA 62.86, QED 0.72
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C(N)=O)(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: HUIYDWXIISSZPP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 483.66, ALogP 4.46, HBA 3, HBD 2, PSA 75.43, QED 0.44
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: YXUHGNSTVHJZTH-XDZXDJIYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 545.55, ALogP 4.39, HBA 4, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCCCNC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)C1
InChIKey: YXUHGNSTVHJZTH-GWMMUDDPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 545.55, ALogP 4.39, HBA 4, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): CNC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: ABJWYMYTLWBPQC-OLZOCXBDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 266.77, ALogP 2.12, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C)CC2)C(C)C)cc1
InChIKey: JKMSDGXSNFPBBL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 431.62, ALogP 5.11, HBA 3, HBD 1, PSA 56.13, QED 0.59
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCNC(=O)C(c2ccccc2)C2CCCCC2)CC1
InChIKey: ZZLUJXKQWVKZFY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.64, ALogP 5.41, HBA 3, HBD 1, PSA 56.13, QED 0.55
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: VRDRRVVEIOUTHL-HXAJWNEWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against Human Rhinovirus Protease 3C (serotype 10)
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 574.63, ALogP 3.25, HBA 8, HBD 3, PSA 158.82, QED 0.2
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: DULYYRLDWDENEO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 440.63, ALogP 5.82, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: SETQMFVPTQZLOH-HSZRJFAPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 531.61, ALogP 4.12, HBA 5, HBD 1, PSA 100.23, QED 0.54
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
InChIKey: JNNOSTQEZICQQP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 312.8, ALogP 3.38, HBA 4, HBD 2, PSA 39.66, QED 0.78
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: KAXNWVHHUKHNDK-JOCHJYFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.57, ALogP 3.92, HBA 5, HBD 2, PSA 109.02, QED 0.52
Compound (SMILES): CCCCCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1
InChIKey: DLSHWTXXGZXIQU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.56, ALogP 4.02, HBA 6, HBD 2, PSA 101.93, QED 0.3
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: PQEPTRHVJCVMTO-XAZDILKDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 587.64, ALogP 5.56, HBA 4, HBD 2, PSA 64.68, QED 0.34
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CWPRAFYRGKYFIO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.51, ALogP 2.85, HBA 6, HBD 1, PSA 101.78, QED 0.28
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: ZJHCRGOBWWAXOV-JOCHJYFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 517.58, ALogP 3.78, HBA 5, HBD 2, PSA 109.02, QED 0.54
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: GVKWLDRHBDGOOP-OAQYLSRUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 507.59, ALogP 3.64, HBA 5, HBD 1, PSA 89.33, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)c(OC)c2)cc(OC)c1
InChIKey: PTVAOGIYBMTHSN-AATRIKPKSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of recombinant N-terminal hexa-histidine tagged TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as acid mediated amyloid-like fibril formation by measuring turbidity incubated for 1 week at 310K in presence of sodium acetate by absorbance based assay
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: GDHNBPHYVRHYCC-SNAWJCMRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C(=O)c2ccccc2F)c(C)nn1C
InChIKey: LJVLWBNWPQLYFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]- CHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.41, ALogP 2.38, HBA 5, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3F)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: RLMGUPUESXPDFJ-HXUWFJFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 528.55, ALogP 4.18, HBA 4, HBD 2, PSA 85.23, QED 0.42
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: LEVRYVCMBBJQLU-HSZRJFAPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 549.6, ALogP 4.26, HBA 5, HBD 1, PSA 100.23, QED 0.52
Compound (SMILES): OC(CN(Cc1cccc(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: IUHOHDJSCNYKAW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 453.46, ALogP 6.67, HBA 4, HBD 1, PSA 45.84, QED 0.32
Compound (SMILES): CNC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: ABJWYMYTLWBPQC-QWHCGFSZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE radioligand
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 266.77, ALogP 2.12, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-OLZOCXBDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-QWHCGFSZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]NE from Norepinephrine transporter of rat brain
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(N[C@H]1CCN(C(=O)c2cc(Cl)cc(Cl)c2)[C@H](Cc2ccccc2)C1)c1ccnc2ccccc12
InChIKey: IDKSGROGHXKFIS-BJKOFHAPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for inhibition of [125I]eledoisin radioligand binding to NK3 receptor from gerbil cortex
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 518.44, ALogP 6.19, HBA 3, HBD 1, PSA 62.3, QED 0.34
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: WLHRCQLHMHKOKG-JOCHJYFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 510.56, ALogP 4.05, HBA 4, HBD 2, PSA 85.23, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: XKWCTHKJQNUFOQ-HRPSIEBRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 4271.75
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c1
InChIKey: WQZUOBIIPDZRJP-WUFINQPMSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for inhibition of [125I]eledoisin radioligand binding to NK3 receptor from gerbil cortex
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 463.63, ALogP 5.86, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(C)n4C)c2Cl)cc1
InChIKey: IDDWGKWJXGDIOC-XNTDXEJSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 594.5, ALogP 4.92, HBA 6, HBD 2, PSA 105.56, QED 0.27
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4oc(C)nc34)c2Cl)cc1
InChIKey: YGCJXJRNIIUTAT-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 581.46, ALogP 5.17, HBA 6, HBD 2, PSA 113.77, QED 0.26
Compound (SMILES): Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: UVSMNLNDYGZFPF-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.25, ALogP -0.33, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: RQTZTSPFFYDZKA-HSZRJFAPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 510.56, ALogP 4.24, HBA 4, HBD 2, PSA 85.23, QED 0.55
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: FKKPXTRMLVLGJG-JOCHJYFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.55, ALogP 4.37, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): COc1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: XZCRJQBSQFTGQO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.27, ALogP 2.86, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: WLFCMWZKAJJZMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.28, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: ZGCJSQLGNBMGHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 15 mins prior to substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 3.81, HBA 4, HBD 0, PSA 56.14, QED 0.67
Compound (SMILES): Cc1cccc(N(C)c2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: QPKAYXPTNWRYPX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Activation of human Gal4-fused RXRgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 337.83, ALogP 3.69, HBA 5, HBD 1, PSA 66.32, QED 0.51
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)/C(=C(/O)OC)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: DZEZXWSJRQPUTM-KDJFERLWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 590.68, ALogP 4.56, HBA 9, HBD 2, PSA 143.6, QED 0.13
Compound (SMILES): Cc1cccc(Oc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: LCHHVOWFKUIKMX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Activation of human Gal4-fused RXRgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 324.79, ALogP 3.72, HBA 5, HBD 1, PSA 72.31, QED 0.51
Compound (SMILES): Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(F)cc2)C(C)C)CC1
InChIKey: UNUWGGCGYVIFOC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 435.59, ALogP 4.94, HBA 3, HBD 1, PSA 56.13, QED 0.6
Compound (SMILES): Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(F)c(F)c2)C(C)C)CC1
InChIKey: HTUPLSKAYCKZRG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 453.58, ALogP 5.08, HBA 3, HBD 1, PSA 56.13, QED 0.57
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCCCCCNC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)C1
InChIKey: QVHOLGDTQLACOM-QUAHOIDUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter by inhibition of [3H]NE uptake into rat nerve endings (synaptosomes)
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 573.61, ALogP 5.17, HBA 4, HBD 2, PSA 64.68, QED 0.39
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: QJTIBSMGWLVSTE-VIJSPRBVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 559.58, ALogP 4.78, HBA 4, HBD 2, PSA 64.68, QED 0.43
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4nc(C)cnc34)c2Cl)cc1
InChIKey: VSQGHQJEJGIEDQ-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 592.48, ALogP 4.98, HBA 6, HBD 2, PSA 113.52, QED 0.27
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4cnc(C)nc34)c2Cl)cc1
InChIKey: FRQLTBAERTVIAL-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 592.48, ALogP 4.98, HBA 6, HBD 2, PSA 113.52, QED 0.27