lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](O[C@H](C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: OATORUSDYAEZJF-CARIVLHESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 binding affinity by displacement of radioligand [3H][D-Pen]-enkephalin (DPDPE) from rat brain membrane synaptosomes
Measurement: Ki = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 1177.23
Compound (SMILES): CCC[C@@H]1CCN(C(=O)[C@@H]2Cc3c[nH]c4cccc(c34)CC(=O)N2)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LCBZYCKATXAHNQ-KACMMHQYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 644.73, ALogP 0.94, HBA 6, HBD 6, PSA 203.79, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CSCCC1=O
InChIKey: BVFJBDGQTFTUOZ-ZEMOYSESSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was evaluated for its binding affinity against plasmin
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.71, ALogP 2.51, HBA 6, HBD 3, PSA 118.52, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C
InChIKey: AQNFDIQIDNFDNL-YIENHUOWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1165.32
Compound (SMILES): CC[C@H](N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)N[C@@H](CC)C(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O
InChIKey: OXUOQIBMMFMGHF-DEVNBZEMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 3444.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC1(SCCC(N)=O)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O)[C@@H](C)O
InChIKey: KUSFQHNKNLLBHJ-OLDAZKJCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity towards OT receptor in CHO cells expressing the human OT receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1324.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(SCCC(N)=O)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O)[C@@H](C)O
InChIKey: OAAKYAPUWHOIKW-HWKRWTFISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity towards OT receptor in CHO cells expressing the human OT receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1338.36
Compound (SMILES): CC1(C)SSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JMRAKKZUPDWVTJ-NNXSRULWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: The compound was tested for the ability to displace opioid receptor kappa specific radioligand [3H]naloxone
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 617.75, ALogP 0.33, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JMRAKKZUPDWVTJ-VVSUKSJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: The compound was tested for the ability to displace opioid receptor kappa specific radioligand [3H]naloxone
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 617.75, ALogP 0.33, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC1(C)SSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: VMCDTJFXUBRKBP-NNXSRULWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: The compound was tested for the ability to displace opioid receptor kappa specific radioligand [3H]naloxone
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 617.75, ALogP 0.33, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)CSSC12CCCCC2
InChIKey: BICDBIHLGAPMSM-IGRGDXOOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The compound was tested for the ability to displace mu-receptor specific radioligand [3H]DAGO
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 657.82, ALogP 1.26, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC1(C)SSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: VMCDTJFXUBRKBP-QXUYBEEESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: The compound was tested for the ability to displace opioid receptor kappa specific radioligand [3H]naloxone
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 617.75, ALogP 0.33, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)N1)c1ccc(O)cc1)C(N)=O
InChIKey: DWJQXHDZXPBDHE-NTXPVDGVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM
Measurement: EC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1251.43
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)cc1
InChIKey: STZOFONTQGMUMN-MKRMZSCOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats
Measurement: Kd = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1126.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: HEOGSEYQLGIKGJ-OPTAABBPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats
Measurement: Kd = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1282.56
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)cc1
InChIKey: YYUVQUAVOGKBQX-KTHWAWTLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1282.6
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: LGVQPHFNYDQRNG-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Ability to bind thyroliberin endocrine receptor (TRH-R) using AtT-20 mouse pituitary tumor cells.
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 378.47, ALogP 0.2, HBA 4, HBD 3, PSA 121.6, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)C(=O)O
InChIKey: TUXLEAJGNKFQRS-LBTAZEDMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 0.285 nM (pChEMBL 9.539999961853027)
Descriptors: MW 439.51, ALogP 1.42, HBA 5, HBD 4, PSA 132.96, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)O)N(C)C
InChIKey: BLDGRRAWEZASPT-RTFZILSDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 0.0755 nM (pChEMBL 10.119999885559082)
Descriptors: MW 467.57, ALogP 2.02, HBA 5, HBD 3, PSA 110.18, QED 0.57
Compound (SMILES): CN[C@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: NETWGENZKBHHIR-USCONSEESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 106.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 453.54, ALogP 1.68, HBA 5, HBD 4, PSA 118.97, QED 0.51
Compound (SMILES): CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: NETWGENZKBHHIR-SSKFGXFMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 0.136 nM (pChEMBL 9.869999885559082)
Descriptors: MW 453.54, ALogP 1.68, HBA 5, HBD 4, PSA 118.97, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)O)N(C)C
InChIKey: BLDGRRAWEZASPT-PDIWNELESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 107.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 467.57, ALogP 2.02, HBA 5, HBD 3, PSA 110.18, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1CSSC(C)(C)[C@H](C(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)N(C)C1=O
InChIKey: MWLMZCNGBAIZSG-WBOJAVRRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 125[I] Fibrinogen binding to isolated purified human fibrinogen receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 633.75, ALogP -3.41, HBA 10, HBD 8, PSA 281.5, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC
InChIKey: MASXKPLGZRMBJF-MVSGICTGSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 1478.94
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O
InChIKey: MUTAKMKPKAHXMQ-JOAULVNJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 MDR using MAGI assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 276.25, ALogP -0.82, HBA 8, HBD 3, PSA 113.52, QED 0.61
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(N)nc32)C[C@@H]1O
InChIKey: XDHLSXXFUCIEFB-QRPMWFLTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 MDR using MAGI assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 290.28, ALogP -1.37, HBA 9, HBD 4, PSA 145.33, QED 0.5
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: MTEFHMSUCAQLCL-VAOFZXAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 MDR using MAGI assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 378.12, ALogP -1.21, HBA 6, HBD 3, PSA 104.55, QED 0.44
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: LLKVXAAJAGWZGF-YGOYTEALSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 MDR using MAGI assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 266.25, ALogP -1.51, HBA 6, HBD 3, PSA 104.55, QED 0.56
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cc(F)c(N)nc2=O)C[C@@H]1O
InChIKey: NFKCHWDAWIBZKR-VAOFZXAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 MDR using MAGI assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 269.23, ALogP -1.39, HBA 7, HBD 3, PSA 110.6, QED 0.57
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cc(C)c(N)nc2=O)C[C@@H]1O
InChIKey: WTXZTUMDRHBSQE-YGOYTEALSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 MDR using MAGI assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 265.27, ALogP -1.22, HBA 7, HBD 3, PSA 110.6, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](C(N)=O)[C@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: QBZAHNFIFYKUAQ-WKQCXAJNSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Inhibition of recombinant human corticotropin releasing factor receptor 2 beta (CRF2beta) assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine as radioligand
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 4031.72
Compound (SMILES): C=CCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: CJSCRZQGMXCHFS-VCMPKCBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ki value determined against Opioid receptor delta 1 using [3H]DPDPE at the Kd concentration 2.1 nM
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C#CCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZGMIZUFIKMQITG-VCMPKCBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ki value determined against Opioid receptor delta 1 using [3H]DPDPE at the Kd concentration 2.1 nM
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 269.39, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC#CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: GIOYNGKQYISMBH-VCMPKCBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 269.39, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C=CCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: MAYXDSGSHFBWRT-VBSNWNEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ki value determined against Opioid receptor delta 1 using [3H]DPDPE at the Kd concentration 2.1 nM
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 299.46, ALogP 4.27, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CC#N
InChIKey: SJIZBTMQJSTRNH-RMZCCROUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ki value determined against Opioid receptor delta 1 using [3H]DPDPE at the Kd concentration 2.1 nM
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 256.35, ALogP 2.44, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCC#N
InChIKey: ZBXVPKYRDYUGBD-CJESRSHOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ki value determined against Opioid receptor delta 1 using [3H]DPDPE at the Kd concentration 2.1 nM
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.43, ALogP 3.61, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): C#CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: QLVSIRINICYAHG-CJESRSHOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ki value determined against Opioid receptor delta 1 using [3H]DPDPE at the Kd concentration 2.1 nM
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 283.42, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): C=CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: VSYYZPACPYZMFH-CJESRSHOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ki value determined against Opioid receptor delta 1 using [3H]DPDPE at the Kd concentration 2.1 nM
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCC#N
InChIKey: FWTRUJOYDODEHD-VBSNWNEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ki value determined against Opioid receptor delta 1 using [3H]DPDPE at the Kd concentration 2.1 nM
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 312.46, ALogP 4, HBA 3, HBD 1, PSA 47.26, QED 0.84
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC#N
InChIKey: GTXYIOXMYVVGEC-VCMPKCBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ki value determined against Opioid receptor delta 1 using [3H]DPDPE at the Kd concentration 2.1 nM
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 284.4, ALogP 3.22, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC#N
InChIKey: DHJAHFWTVDJKOO-VUOHQMJNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ki value determined against Opioid receptor delta 1 using [3H]DPDPE at the Kd concentration 2.1 nM
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 270.38, ALogP 2.83, HBA 3, HBD 1, PSA 47.26, QED 0.9
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCCC#N
InChIKey: XKDFSTVBCWLGSK-SVPGJFCKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ki value determined against Opioid receptor delta 1 using [3H]DPDPE at the Kd concentration 2.1 nM
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 326.48, ALogP 4.39, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: HNLJLKKZTYTOJO-LKWCPCFXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 450.49, ALogP 5.29, HBA 5, HBD 1, PSA 72.31, QED 0.53
Compound (SMILES): CC(C)c1nc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: BMWVQIDFJPMMIT-DDVDASKDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.5, ALogP 5.15, HBA 5, HBD 1, PSA 72.31, QED 0.56
Compound (SMILES): CC(C)c1nc(C2CCCCC2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: TUUVFNSQWXOUDX-DDVDASKDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 438.54, ALogP 5.53, HBA 5, HBD 1, PSA 72.31, QED 0.62
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C(C)C)n1
InChIKey: UTOIEVWJKDLJGE-AQRBRUGDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 398.48, ALogP 4.61, HBA 5, HBD 1, PSA 72.31, QED 0.74
Compound (SMILES): CC(C)c1nc(C2CCCCC2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: HBGOTWCUTKTDHB-ITWZMISCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 437.56, ALogP 6.14, HBA 4, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(C(C)C)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIKey: RHFOAKIAPXDZKW-DOZDWOLESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.54, ALogP 5.63, HBA 5, HBD 1, PSA 68.65, QED 0.5
Compound (SMILES): CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: VPMIAOSOTOODMY-MMKWGKFASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.52, ALogP 5.39, HBA 4, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C(C)C)n1
InChIKey: ROSRAJDGGIMAJE-RKQNLGICSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.44, ALogP 4.4, HBA 4, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: LJIZUXQINHXGAO-ITWZMISCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.51, ALogP 5.76, HBA 4, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): CC(C)c1cc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: YLQGWEPVRMDOKD-ITWZMISCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.51, ALogP 5.76, HBA 4, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)cc(-c3ccccc3)nc2C2CCCCC2)O1
InChIKey: RLORTZFLTXGQMX-MOCODALISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.57, ALogP 6.68, HBA 4, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: HTIWAOOZGHNHMJ-CXYUPCIPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 449.5, ALogP 5.9, HBA 4, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): Cc1ccc(C)c(-c2cc(-c3ccc(F)cc3)c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(C(C)C)n2)c1
InChIKey: CEFUFHDOLDUHBA-IJIRNXSHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.56, ALogP 6.37, HBA 4, HBD 1, PSA 59.42, QED 0.45
Compound (SMILES): O=C(CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NCC(=O)NCCCC(=O)OCC(COC(=O)CCCNC(=O)CNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)(COC(=O)CCCNC(=O)CNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CNC(=O)OCc1ccccc1
InChIKey: VWLUCMUVYLUCLC-SDYBAOGSSA-N
Target: Asialoglycoprotein receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P34927
Assay: Affinity tested by in vitro competition assay of [125I]ASOR binding to parenchymal rat liver cells
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1525.57
Compound (SMILES): O=C(CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CNC(=O)OCc1ccccc1
InChIKey: QHUCVGSGKQHADW-JIMFVPRVSA-N
Target: Asialoglycoprotein receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P34927
Assay: Affinity tested by in vitro competition assay of [125I]ASOR binding to parenchymal rat liver cells
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1483.62
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-WILYLXEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1CO
InChIKey: APPVRRNFLWXNBI-BPKHXZPRSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P67775
Assay: Inhibitory concentration against Protein phosphatase 2A (25 nM) isolated from bovine myocardial tissue
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 594.7, ALogP 2.11, HBA 10, HBD 5, PSA 164.37, QED 0.27
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(Oc4ccccc4)cc32)C1
InChIKey: JWPZJMPAUVKYCC-SHTZXODSSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 306.41, ALogP 4.77, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): N[C@H]1C[C@H](c2c[nH]c3ccc(Oc4ccccc4)cc32)C1
InChIKey: KUJBWNONBWTAMM-JOCQHMNTSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 278.36, ALogP 4.16, HBA 2, HBD 2, PSA 51.04, QED 0.76
Compound (SMILES): CC1(C)NC(=O)N(CCc2ccc3[nH]cc([C@H]4C[C@H](N)C4)c3c2)C1=O
InChIKey: YKKNEWJGMYTISV-JOCQHMNTSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.43, ALogP 2.25, HBA 3, HBD 3, PSA 91.22, QED 0.75
Compound (SMILES): CN[C@H]1C[C@H](c2c[nH]c3ccc(CC4COC(=O)N4)cc32)C1
InChIKey: VHUSWFDFXAXWRN-TWEVBFGDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 299.37, ALogP 2.28, HBA 3, HBD 3, PSA 66.15, QED 0.81
Compound (SMILES): CN1C(=O)OCC1Cc1ccc2[nH]cc([C@H]3C[C@H](N(C)C)C3)c2c1
InChIKey: SLYXECCOYYLQHN-YEFDVDDDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 327.43, ALogP 2.97, HBA 3, HBD 1, PSA 48.57, QED 0.94
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CN4C(=O)CNC4=O)cc32)C1
InChIKey: WXUMLPDMWNWBQA-JOCQHMNTSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 326.4, ALogP 2.03, HBA 3, HBD 2, PSA 68.44, QED 0.84
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc([C@H]3C[C@H](N(C)C)C3)c2c1
InChIKey: KSIPRVBXVOVTDD-JOCQHMNTSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 321.45, ALogP 2.02, HBA 3, HBD 2, PSA 65.2, QED 0.89
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CN4C(=O)NC(C)(C)C4=O)cc32)C1
InChIKey: QRVMHQDXGODYND-HDJSIYSDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 354.45, ALogP 2.81, HBA 3, HBD 2, PSA 68.44, QED 0.83
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CCN4C(=O)c5ccccc5C4=O)cc32)C1
InChIKey: DMYDUXUHAJAUDX-QAQDUYKDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 387.48, ALogP 3.81, HBA 3, HBD 1, PSA 56.41, QED 0.68
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CCN4C(=O)NC(C)(C)C4=O)cc32)C1
InChIKey: VUTRHRVGOKNTJD-SHTZXODSSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 368.48, ALogP 2.85, HBA 3, HBD 2, PSA 68.44, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[N-]=[N+]=N[C@H]1CN[C@@H](C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O)C1
InChIKey: IOQUUUGEVYJADN-ZEQLNYICSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against neuronal nitric oxide synthase (nNOS); Range is 50-100 uM
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 356.35, ALogP -2.13, HBA 7, HBD 5, PSA 226.53, QED 0.04
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)C(F)(F)F)CN1C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: ACYLIFPBFUINEM-MWDCIYOWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against neuronal nitric oxide synthase (nNOS)
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 426.36, ALogP -2.68, HBA 7, HBD 5, PSA 212.07, QED 0.09
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: LVZWQSSWZVLAGU-IVJVFBROSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 300.45, ALogP 2.97, HBA 3, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: CWKBPHXRHSDCRL-VVYCWGTDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 376.54, ALogP 5.13, HBA 3, HBD 1, PSA 24.5, QED 0.8
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(N)cc3[C@]1(C)CCN2CC1CC1
InChIKey: STNPURITMRUHGJ-OCBCSQNSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 270.42, ALogP 3.2, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(I)ccc4Cl)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: XZCOZCPAEZROHY-WRQNOASSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 589.22, ALogP 2.38, HBA 8, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(I)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: IQHJAUYJWIFZFF-MAUXMWESSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 584.8, ALogP 1.73, HBA 9, HBD 4, PSA 134.42, QED 0.25
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccc(N)c(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: QCQJRAODDRNEQU-OQVYSTTDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 569.79, ALogP 1.31, HBA 9, HBD 5, PSA 151.21, QED 0.18
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GSEPPCKOQUMRLH-ISRHKJNMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Mus musculus
UniProt: Q60613
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from mouse recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 519.01, ALogP 2.75, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: QCATUPVGQKLFCK-KZOVSVDNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4OCC(N)=O)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZWRNXJPEIGVJQX-DYBQNUGTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 536.38, ALogP 0.64, HBA 10, HBD 5, PSA 177.51, QED 0.26
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4OCc4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: DGZKRHKJMSCQBD-PFBLAMEFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 569.45, ALogP 3.35, HBA 9, HBD 4, PSA 134.42, QED 0.24
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(C#CCO)ccc4Cl)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: PNZPFZXMXVXNCI-SZVPZISPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 517.37, ALogP 1.12, HBA 9, HBD 5, PSA 145.42, QED 0.25
Compound (SMILES): O=C(CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)NCCOCCOCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: CZDCMZJBXDHSIG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay
Measurement: Kd = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 796.71
Compound (SMILES): O=C(CCCCCNC(=O)CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)NCCCCCC(=O)NCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: RXRSADPAEPENRI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay
Measurement: Kd = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 962.98
Compound (SMILES): O=C(CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)NCCOCCOCCOCCOCCOCCOCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: DIZUUDTUHKHLCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay
Measurement: Kd = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 972.92
Compound (SMILES): O=C(CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)NCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BMBAZCDXAOXROK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay
Measurement: Kd = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 764.71
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: LGQCVMYAEFTEFN-SCWIMFDPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Br)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HYFDTLBXWNFVQO-KZOVSVDNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 507.78, ALogP 1.88, HBA 8, HBD 4, PSA 125.19, QED 0.39
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIKey: IPQVTOJGNYVQEO-KGFNBKMBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 862.75, ALogP -1.1, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CF)OCc1ccccc1
InChIKey: CAILNONEKASNSH-ZEQRLZLVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 30 mins by fluorometric end-point assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 462.52, ALogP 3.79, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: IVNJEAWAFCTYOK-KCJKMGBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.56, ALogP 4.83, HBA 3, HBD 1, PSA 56.13, QED 0.67
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3)CC1)C2
InChIKey: BYLQYVSGOUWHOF-HPOKFRIQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.57, ALogP 4.69, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): CCC[C@H]1C(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@H]2CCN(C(=O)CCN3CCCCC3)[C@H]12.Cl
InChIKey: KHHUXIAXKKCTCB-MFEYWNJFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 497.66, ALogP 3.63, HBA 5, HBD 0, PSA 78, QED 0.58
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)/C=C/CN3CCCCC3)[C@H]21.Cl
InChIKey: UFCZUKYPBPXODT-OFTZGUNKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.54, ALogP 1.07, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(C#N)cc3)CC1)CC2.Cl
InChIKey: PPJAVVDBBJGPCQ-RZVMMVDZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 505.68, ALogP 4.14, HBA 5, HBD 1, PSA 90.27, QED 0.57
Compound (SMILES): COc1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OS(C)(=O)=O)cc4CC3)CC2)c1.Cl
InChIKey: IBXACZQZOLOKMN-KKQWCGMBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 526.7, ALogP 4.21, HBA 6, HBD 1, PSA 84.94, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3c(F)cccc3F)CC1)CC2.Cl
InChIKey: DERLLDSGKLKQTQ-NUVJTXAISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.65, ALogP 4.55, HBA 4, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3C#N)CC1)CC2.Cl
InChIKey: TVXUBUGUYDHFOP-ATYVOPEVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.68, ALogP 4.14, HBA 5, HBD 1, PSA 90.27, QED 0.57
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3cccc(F)c3)CC1)CC2.Cl
InChIKey: RAWUAPDGFBWSAH-XGBHSKADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 514.66, ALogP 4.34, HBA 5, HBD 1, PSA 75.71, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3cccc(F)c3)CC1)CC2.Cl
InChIKey: UMIPCAZSCZGNHC-XGBHSKADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 498.66, ALogP 4.41, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3cccc(C#N)c3)CC1)CC2.Cl
InChIKey: ZDLDUZOWMSPVDS-IYPDFNQCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.68, ALogP 4.14, HBA 5, HBD 1, PSA 90.27, QED 0.57
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3F)CC1)CC2.Cl
InChIKey: COJWDEAXXXOMBM-SPQIOHDBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 514.66, ALogP 4.34, HBA 5, HBD 1, PSA 75.71, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3F)CC1)CC2.Cl
InChIKey: KWOIRJGGAJVMCA-SPQIOHDBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 498.66, ALogP 4.41, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3cc(F)cc(F)c3)CC1)CC2.Cl
InChIKey: HWGPZRMHMOUQKX-CVPGWEHOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 516.65, ALogP 4.55, HBA 4, HBD 1, PSA 66.48, QED 0.55