lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: UWYRKSVDCJMXNB-KMOVSZGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1822.11
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3ccccc3)c2-c2ccccc2)cn1
InChIKey: FZVIKJCZQYUWJI-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 418.5, ALogP 5.07, HBA 6, HBD 1, PSA 80.82, QED 0.44
Compound (SMILES): CNCC#Cc1cccnc1
InChIKey: NTEDXDYFBMNKGE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 146.19, ALogP 0.65, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): CN(C)C(=O)Oc1cccc(CCN)c1
InChIKey: LQVXOBJGBMHXPQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 60-150
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 208.26, ALogP 1.25, HBA 3, HBD 1, PSA 55.56, QED 0.81
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCCCC2)=C(C)N1
InChIKey: QWRDGJNWAMEFDT-UHFFFAOYSA-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 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.53, ALogP 2.31, HBA 6, HBD 3, PSA 130.6, QED 0.32
Compound (SMILES): COc1ccc(-c2c(-c3ccc(N(C)C)cc3)nc3ncnc(N)c3c2-c2cccc(Br)c2)cc1OC
InChIKey: GOBWOUPSOBPHCM-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 556.46, ALogP 6.45, HBA 7, HBD 1, PSA 86.39, QED 0.26
Compound (SMILES): C#CCN(C)C1CCc2c(O)cccc21
InChIKey: CVBIGHLFBOZQTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.06-0.09
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 201.27, ALogP 1.94, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): C#CCN(C)C1CCc2cccc(O)c21
InChIKey: BTTBIZBMYHKJTB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.04-0.07
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 201.27, ALogP 1.94, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CNCCc1cccc(OC(=O)N(C)C)c1
InChIKey: QGXVPFVJKVEMKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 9-52
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 222.29, ALogP 1.51, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1c(CNC2c3ccccc3-c3ccccc32)cnc2nc(N)nc(N)c12
InChIKey: XNDJQQURWLDHAI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 368.44, ALogP 3.36, HBA 6, HBD 3, PSA 102.74, QED 0.51
Compound (SMILES): CCOC(=O)C1CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)NC)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KDLIJZLPUSNICY-UHFFFAOYSA-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 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 527.62, ALogP 2.36, HBA 8, HBD 3, PSA 142.91, QED 0.18
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: LGQDRXMJPKYZFZ-UHFFFAOYSA-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 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 531.66, ALogP 3.96, HBA 6, HBD 3, PSA 116.61, QED 0.26
Compound (SMILES): O=C(OCCc1ccc(O)cc1)c1cc(O)c(O)c(O)c1
InChIKey: WSPSAXWXELZFQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase polymerization using wild type HIV-1-RT enzyme
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.27, ALogP 1.91, HBA 6, HBD 4, PSA 107.22, QED 0.51
Compound (SMILES): CN(CC1CC1)C(c1cccc(O)c1)C(C)(C)C(=O)NCCc1ccccc1
InChIKey: TXHVBWLEQSUJHP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1 in CHO cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 380.53, ALogP 4.16, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): COCCN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3cc(Br)cs3)c2-c2ccc(OC)c(OC)c2)cc1
InChIKey: LTVCVERZXGWXHR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 606.55, ALogP 6.53, HBA 9, HBD 1, PSA 95.62, QED 0.2
Compound (SMILES): O=C(NCCc1ccc(Cl)c(Cl)c1)Nc1cccc2ccc(O)cc12
InChIKey: FMNOTFXDWPTZQN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional antagonistic activity against human vanilloid receptor subtype 1 in HEK293 cell membranes was determined as inhibition of agonist-induced increases in intracellular [Ca2+] levels
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.26, ALogP 5.22, HBA 2, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): O=C(OCCc1ccccc1)c1cc(O)c(O)c(O)c1
InChIKey: UHPALUGVFOSLRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase strand transfer using wild type HIV-1-RT enzyme
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 274.27, ALogP 2.2, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): Cc1nnc(SCCN2CCC(Cc3ccccc3)CC2)s1
InChIKey: BOPKRTFJHOPUEA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 333.53, ALogP 3.89, HBA 5, HBD 0, PSA 29.02, QED 0.75
Compound (SMILES): COc1ccc(OC)c(SCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: CHMGVFAMEMAJSZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.44, ALogP 2.81, HBA 8, HBD 2, PSA 109.17, QED 0.67
Compound (SMILES): COc1cc(SCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: QLMIARUXUJWQRR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.47, ALogP 2.82, HBA 9, HBD 2, PSA 118.4, QED 0.62
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: CAAOWRJNPRFDJE-UHFFFAOYSA-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 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 589.69, ALogP 3.29, HBA 8, HBD 3, PSA 142.91, QED 0.17
Compound (SMILES): CCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: COYXUFNFFWVLGI-UHFFFAOYSA-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 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 603.72, ALogP 3.68, HBA 8, HBD 3, PSA 142.91, QED 0.15
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)cc1
InChIKey: VLCRCSZZKBAYJK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 533.5, ALogP 5.36, HBA 6, HBD 1, PSA 90.29, QED 0.34
Compound (SMILES): CCCCN(C)C(c1cccc(O)c1)C(C)(C)C(=O)NCCc1ccccc1
InChIKey: NMLBEHOEQVRGEY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1 in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.55, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): COC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: CFLIUILCSZVHJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in mutant HIV-1 strain resistant to Nevirapine (Y181C)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 314.75, ALogP 1.75, HBA 6, HBD 1, PSA 91.39, QED 0.69
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1NC(C)=O
InChIKey: KDRUOLUGIPIVOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in mutant HIV-1 strain resistant to Nevirapine (Y181C)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.81, ALogP 2.51, HBA 6, HBD 1, PSA 94.47, QED 0.82
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(Cc3ccccc3)cn2)cn1
InChIKey: JEQHGJNDKUBBFJ-UHFFFAOYSA-N
Target: Carboxypeptidase M (SINGLE PROTEIN), Homo sapiens
UniProt: P14384
Assay: In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.37, ALogP 2.32, HBA 5, HBD 2, PSA 94.03, QED 0.73
Compound (SMILES): CN(C)Cc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIKey: QSCMMQVEIMKWOL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 560.57, ALogP 5.41, HBA 6, HBD 1, PSA 84.3, QED 0.31
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2ccc(O)cc12
InChIKey: NTNNNBUEGNLQNJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional antagonistic activity against human vanilloid receptor subtype 1 in HEK293 cell membranes was determined as inhibition of agonist-induced increases in intracellular [Ca2+] levels
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.33, ALogP 4.89, HBA 2, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccccc1O
InChIKey: KSHCTKZLHCSARH-MDZDMXLPSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase pre-incubated for 30 mins followed by xanthine addition and measured every 30 secs for 5 mins by spectrophotometry
Measurement: IC50 = 87400 nM (pChEMBL 4.059999942779541)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1
InChIKey: AREHOUGDCWGZMH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 534.49, ALogP 4.61, HBA 6, HBD 2, PSA 116.31, QED 0.35
Compound (SMILES): CCCCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: RCFXGCBFYOZPJW-UHFFFAOYSA-N
Target: Carboxypeptidase M (SINGLE PROTEIN), Homo sapiens
UniProt: P14384
Assay: In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.35, ALogP 2.07, HBA 5, HBD 2, PSA 94.03, QED 0.81
Compound (SMILES): Cc1ccc(Cl)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: YADRPZLGQLZNAM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 328.81, ALogP 3.07, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CNCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIKey: UYYJSSZRKZXYHL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 546.55, ALogP 5.07, HBA 6, HBD 2, PSA 93.09, QED 0.32
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)NC)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GKHZZRFAPCFEBL-UHFFFAOYSA-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 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 603.72, ALogP 3.68, HBA 8, HBD 3, PSA 142.91, QED 0.15
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)cc1
InChIKey: BOIBFXPIYNHDKE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 517.49, ALogP 3.86, HBA 7, HBD 2, PSA 129.2, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: BMXJNWVYNYOAHC-KMOVSZGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1822.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: NQIPFWOYZKKZKS-FKPOJLNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1823.1
Compound (SMILES): Cc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1Br
InChIKey: GVGLMKYOVMDTIH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 373.26, ALogP 3.18, HBA 6, HBD 3, PSA 102.74, QED 0.65
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCCCn1ccnc1
InChIKey: AILMPFLTBWBHMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.75, ALogP 2.12, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CC(C)n1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: FOEIIYROBVUQFU-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 274.32, ALogP 1.85, HBA 5, HBD 2, PSA 94.03, QED 0.87
Compound (SMILES): Cc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1Cl
InChIKey: QNYHDABGLCBJOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 328.81, ALogP 3.07, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: QFVYYQWVHIEYEC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 328.81, ALogP 3.07, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Cc1c(CNc2cc(Br)ccc2Br)cnc2nc(N)nc(N)c12
InChIKey: XHHAAZJLZWLYLC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 438.13, ALogP 3.63, HBA 6, HBD 3, PSA 102.74, QED 0.58
Compound (SMILES): Cc1cc(NCc2cnc3nc(N)nc(N)c3c2C)c(Cl)cc1F
InChIKey: VOKQXXAXFQHEIP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 346.8, ALogP 3.21, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): Cc1ccc(Cl)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: AEIVJDVIFTUREM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 328.81, ALogP 3.07, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Cc1c(CNc2cc(Cl)ccc2Cl)cnc2nc(N)nc(N)c12
InChIKey: KNPNVKAHVCXZAZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.23, ALogP 3.42, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c(CN)c1
InChIKey: DLEIXRRRDBCOKW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 563.53, ALogP 4.06, HBA 7, HBD 3, PSA 142.33, QED 0.29
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)Nc1cccc2ccc(O)cc12
InChIKey: DAGFPYLYQVHIAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional antagonistic activity against human vanilloid receptor subtype 1 in HEK293 cell membranes was determined as inhibition of agonist-induced increases in intracellular [Ca2+] levels
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 325.8, ALogP 4.77, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc2ccc(O)cc12
InChIKey: OMMBSCFKJKBZMH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional antagonistic activity against human vanilloid receptor subtype 1 in HEK293 cell membranes was determined as inhibition of agonist-induced increases in intracellular [Ca2+] levels
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 346.21, ALogP 5.03, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1
InChIKey: SHYBFEOFEFSCKU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 14-24
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 328.46, ALogP 3.6, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)Nc1cccc2ccc(O)cc12
InChIKey: ANZYUYPHYPCLHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional antagonistic activity against human vanilloid receptor subtype 1 in HEK293 cell membranes was determined as inhibition of agonist-induced increases in intracellular [Ca2+] levels
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 376.33, ALogP 4.77, HBA 3, HBD 3, PSA 70.59, QED 0.61
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: YSNYWXWAQFVCJP-UHFFFAOYSA-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 576.65, ALogP 3.63, HBA 8, HBD 3, PSA 151.11, QED 0.17
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)/C(=C(/O)OCCC#N)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CIMSZTVVTWKOJY-UUDCSCGESA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 629.71, ALogP 4.84, HBA 10, HBD 2, PSA 167.39, QED 0.11
Compound (SMILES): O=C(Nc1cccc2ccc(O)cc12)Oc1ccccc1
InChIKey: SFTAYEXZRWGVSP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional antagonistic activity against human vanilloid receptor subtype 1 in HEK293 cell membranes was determined as inhibition of agonist-induced increases in intracellular [Ca2+] levels
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.3, ALogP 4.16, HBA 3, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CNCc2ccccc2)c(F)c1
InChIKey: KPTSHMWHZORQOR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 622.64, ALogP 6.64, HBA 6, HBD 2, PSA 93.09, QED 0.18
Compound (SMILES): CC(C)NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIKey: QAKHPNPZAZECGG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 574.6, ALogP 5.85, HBA 6, HBD 2, PSA 93.09, QED 0.26
Compound (SMILES): Cc1c(CNC2CCCc3ccccc32)cnc2nc(N)nc(N)c12
InChIKey: GKDWTPXQNDNXFE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 334.43, ALogP 2.66, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): COc1ccccc1N1CCc2c(C)nc3c(OC)cccc3c21
InChIKey: ZVCLXPNROWCWPR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 320.39, ALogP 4.25, HBA 4, HBD 0, PSA 34.59, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CCN)c(F)c1
InChIKey: SMYLEWDHZPISRT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 546.55, ALogP 4.85, HBA 6, HBD 2, PSA 107.08, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)c(F)c1
InChIKey: LZFIHIOOLORBAJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)Nc1cccc2ccc(O)cc12
InChIKey: FVDRRMNYXKAFMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional antagonistic activity against human vanilloid receptor subtype 1 in HEK293 cell membranes was determined as inhibition of agonist-induced increases in intracellular [Ca2+] levels
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 361.23, ALogP 5.17, HBA 2, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc(O)cc1O
InChIKey: MACMAADVRVVHBD-VMPITWQZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: IKKTVWCKRXZHRN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 516.5, ALogP 4.47, HBA 6, HBD 2, PSA 116.31, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: JSMYYNOYYAOCNX-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor was measured using [3H]DAMGO
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 421.45, ALogP 2.39, HBA 7, HBD 2, PSA 108.96, QED 0.58
Compound (SMILES): COCCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: XRPJJJVZPOUKHY-UHFFFAOYSA-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 619.72, ALogP 3.04, HBA 9, HBD 3, PSA 166.13, QED 0.13
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VRDGFJSTQSDKOA-UHFFFAOYSA-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 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 589.69, ALogP 3.42, HBA 8, HBD 3, PSA 156.9, QED 0.16
Compound (SMILES): O=C1[C@H](Cc2c[nH]c3ccccc23)CN(Cc2ccccc2)C[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: RYSWOVLQLJFYGU-PLQXJYEYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards CCK-B receptor in mouse cerebral cortex using [125I]Bolton-Hunter CCK-8 as radioligand; Value ranges from 9.8-25 uM
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 447.58, ALogP 5.75, HBA 2, HBD 2, PSA 51.89, QED 0.35
Compound (SMILES): NC1=NC(OCc2cncc(Br)c2)c2[nH]cnc2N1
InChIKey: PFYZTDBTAKFOTL-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.15, ALogP 1.52, HBA 6, HBD 3, PSA 101.21, QED 0.79
Compound (SMILES): COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)cc1
InChIKey: GIBFSRBTDFHVKQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 463.52, ALogP 3.15, HBA 7, HBD 2, PSA 129.2, QED 0.45
Compound (SMILES): OCc1nccc(N2CCN(c3noc4ccccc34)CC2)n1
InChIKey: UIMBPSRKOZHAIK-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 311.35, ALogP 1.44, HBA 7, HBD 1, PSA 78.52, QED 0.78
Compound (SMILES): NC1=NC(OCc2cnc3c(c2)OCO3)c2[nH]cnc2N1
InChIKey: WFASDJRBKRXSFE-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 288.27, ALogP 0.49, HBA 8, HBD 3, PSA 119.67, QED 0.75
Compound (SMILES): Cc1c(CNc2cccc3cnccc23)cnc2nc(N)nc(N)c12
InChIKey: XKJJYOOQKZJMEP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.38, ALogP 2.66, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(NCc5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SEGZUCCHONUCHO-QVDUQQMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor was measured using [3H]DAMGO
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.6, ALogP 4.1, HBA 6, HBD 3, PSA 77.85, QED 0.51
Compound (SMILES): Cc1cc(Br)cc(C)c1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: BEBZJYGZKONWOG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.29, ALogP 3.49, HBA 6, HBD 3, PSA 102.74, QED 0.64
Compound (SMILES): NC1=NC(OCc2cccnc2)c2[nH]cnc2N1
InChIKey: SJOIWVDGYXOEFD-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 244.26, ALogP 0.76, HBA 6, HBD 3, PSA 101.21, QED 0.74
Compound (SMILES): NC1=NC(OCc2ccccn2)c2[nH]cnc2N1
InChIKey: AMOZOIRFKGXFJK-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 244.26, ALogP 0.76, HBA 6, HBD 3, PSA 101.21, QED 0.74
Compound (SMILES): Cn1cncc1COC1N=C(N)Nc2[nH]cnc21
InChIKey: WEMNGGUHCXDAGY-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 247.26, ALogP 0.1, HBA 7, HBD 3, PSA 106.14, QED 0.71
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CC)c1
InChIKey: YOOMCQRTUQTUJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.09-0.16
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 288.39, ALogP 2.63, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)C)c1
InChIKey: ZXLPWFKSNFNNOW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.73-0.77
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 274.36, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)CCCC)c1
InChIKey: IYWJZKJJGUCNHL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 1.89-4.67
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 302.42, ALogP 3.07, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): NC1=NC(OCc2ccco2)c2[nH]cnc2N1
InChIKey: HLVHUCGYBMBUCR-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 233.23, ALogP 0.96, HBA 6, HBD 3, PSA 101.46, QED 0.73
Compound (SMILES): NC1=NC(OCc2ccc(Br)s2)c2[nH]cnc2N1
InChIKey: AUGDHVSPBLVISO-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 328.19, ALogP 2.19, HBA 6, HBD 3, PSA 88.32, QED 0.81
Compound (SMILES): OCc1nccc(N2CCN(c3nsc4ccccc34)CC2)n1
InChIKey: ZXOSMHHZPYWUKP-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 327.41, ALogP 1.91, HBA 7, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): COc1cc(Cl)c(C)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: SLXUBQLLIYKHFM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.83, ALogP 3.08, HBA 7, HBD 3, PSA 111.97, QED 0.66
Compound (SMILES): Cn1cc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)ccc1=O
InChIKey: ZKGUEBCOPNSUPC-SRRKGKDSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 643.83, ALogP 2.17, HBA 8, HBD 4, PSA 127.14, QED 0.25
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)s1
InChIKey: XVHCXIJZLNLRAY-IKMZNOBISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 766.93, ALogP 4.95, HBA 9, HBD 4, PSA 122.96, QED 0.16
Compound (SMILES): Cc1c(CNc2ccc3ncccc3c2)cnc2nc(N)nc(N)c12
InChIKey: ZRQCALAJVPEFAT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 331.38, ALogP 2.66, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): Cc1c(CNc2cnc3ccccc3c2)cnc2nc(N)nc(N)c12
InChIKey: KTNQWHPMRNQVMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 331.38, ALogP 2.66, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChIKey: UWCVGPLTGZWHGS-ZORIOUSZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): NC1=NC(OCc2cnco2)c2[nH]cnc2N1
InChIKey: RWZUNNQJTHSZPF-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 234.22, ALogP 0.35, HBA 7, HBD 3, PSA 114.35, QED 0.71
Compound (SMILES): NC1=NC(OCc2cccs2)c2[nH]cnc2N1
InChIKey: PWGUAQZKTKBEPM-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 249.3, ALogP 1.43, HBA 6, HBD 3, PSA 88.32, QED 0.77
Compound (SMILES): COCc1c(CNc2cc(OC)ccc2OC)cnc2nc(N)nc(N)c12
InChIKey: YRFRXUOIOLFVJI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 370.41, ALogP 1.96, HBA 9, HBD 3, PSA 130.43, QED 0.57
Compound (SMILES): Cc1cc(Cl)ccc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: DJTOXGFEKNZCJY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 328.81, ALogP 3.07, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(CCCC(F)(F)F)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: JEVLPPLIQZOIOE-GWNZFDLXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 632.77, ALogP 3.61, HBA 6, HBD 4, PSA 105.14, QED 0.29
Compound (SMILES): COc1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: YMPMBNSALFUAEJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 462.53, ALogP 3.76, HBA 6, HBD 2, PSA 116.31, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CCCN)c(F)c1
InChIKey: ILARVNIFBRWOQW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 560.57, ALogP 5.24, HBA 6, HBD 2, PSA 107.08, QED 0.29
Compound (SMILES): c1cncc(CN2CCCC2)c1
InChIKey: YFCWBKBNFCDPDF-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]alpha-bungarotoxin from nAChR in Musca domestica (house fly) head membrane after 60 min by scintillation counting
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 162.24, ALogP 1.68, HBA 2, HBD 0, PSA 16.13, QED 0.66
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCc1ccccc1
InChIKey: DLVNXVNKPOZNAC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1 in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 3, HBA 3, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCCc1ccccc1
InChIKey: LUOMARBMGVOTCK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1 in CHO cells
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 326.44, ALogP 3.04, HBA 3, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccc(C(C)(C)NC(=O)OC(C)(C)C)c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: PEKOIAREUJBBRC-PPMYUSPPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 392.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 770.03, ALogP 5.23, HBA 8, HBD 5, PSA 143.47, QED 0.16
Compound (SMILES): CC1=CSC2C(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)NC4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)N=CN12
InChIKey: QICFGILRSAZJGI-ZAZGKOSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 674.91, ALogP 2.92, HBA 9, HBD 4, PSA 120.74, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(CC2(c3ccccc3)CC2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: IUEDHFWXEUQWPL-XZPPUPPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 652.88, ALogP 4, HBA 6, HBD 4, PSA 105.14, QED 0.24
Compound (SMILES): C=CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: VPTUKIJZQGRZHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in mutant HIV-1 strain resistant to Nevirapine (Y181C)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.79, ALogP 2.3, HBA 6, HBD 1, PSA 91.39, QED 0.51
Compound (SMILES): Cc1c(CNc2ccc3ccc4cccc5ccc2c3c45)cnc2nc(N)nc(N)c12
InChIKey: ZXPLJUACCJOOLA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 404.48, ALogP 5.01, HBA 6, HBD 3, PSA 102.74, QED 0.36
Compound (SMILES): Cc1c(CNc2ccc(Cl)c3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: YKOLXVQOKFSRQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.84, ALogP 3.92, HBA 6, HBD 3, PSA 102.74, QED 0.51
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: GDPZGQDEZJRADO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.27, ALogP 4.33, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c(O)cccc12
InChIKey: ZZCRCAHSCCNAPB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 306.24, ALogP 3.73, HBA 4, HBD 2, PSA 66.24, QED 0.72
Compound (SMILES): OCc1nccc(N2CCN(c3ccnc(CO)n3)CC2)n1
InChIKey: FNLZVSXPZILFKQ-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 302.34, ALogP -0.42, HBA 8, HBD 2, PSA 98.5, QED 0.79
Compound (SMILES): Cc1cc(N2CCN(c3ccnc(CO)n3)CC2)nc(C)n1
InChIKey: HMZUBWOMXXMECF-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 300.37, ALogP 0.7, HBA 7, HBD 1, PSA 78.27, QED 0.89
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)s1
InChIKey: XVHCXIJZLNLRAY-XJVOICOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for potential potency against PI-resistant HIV virus by A-44 mutant enzyme variant
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 766.93, ALogP 4.95, HBA 9, HBD 4, PSA 122.96, QED 0.16
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCc3ccc4c(n3)NCCC4)cc1)C(=O)O)C(=O)C2
InChIKey: UHBUZZJODALKHF-ROZHPIASSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human Vitronectin receptor (integrin alphaV-beta3)
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 582.72, ALogP 2.72, HBA 7, HBD 4, PSA 154.56, QED 0.32
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cncnc1
InChIKey: YVWHUWDPZJFVCO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human Vitronectin receptor (integrin alphaV-beta3)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 383.45, ALogP 2.27, HBA 6, HBD 3, PSA 117.1, QED 0.57
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(C)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WFTUNFKSJYIJPQ-UHFFFAOYSA-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 574.68, ALogP 4.13, HBA 8, HBD 2, PSA 130.88, QED 0.19