lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: DCRZYADKQRHHSF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human PBR receptor
Measurement: Ki = 0.242 nM (pChEMBL 9.619999885559082)
Descriptors: MW 395.43, ALogP 5.19, HBA 4, HBD 0, PSA 48, QED 0.55
Compound (SMILES): Cn1c(N2CCNCC2)nc2ccccc21
InChIKey: XBTIVKKHGCXLGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 216.29, ALogP 0.98, HBA 4, HBD 1, PSA 33.09, QED 0.77
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: UNKGZIGUDPASTI-SANMLTNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 531.74, ALogP 5.3, HBA 6, HBD 1, PSA 88.18, QED 0.26
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: BNMMMFMJYKFYRQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of Butyrylcholinesterase (BChE) of human erythrocytes [-log IC50 (uM)]
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 554.86, ALogP 6.44, HBA 6, HBD 4, PSA 66.58, QED 0.1
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: UNKGZIGUDPASTI-AREMUKBSSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 531.74, ALogP 5.3, HBA 6, HBD 1, PSA 88.18, QED 0.26
Compound (SMILES): c1ccc2c(c1)OCCc1c(N3CCNCC3)nc3ccccc3c1-2
InChIKey: SGIYBWPOFTVQDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect of compound on Serotonin transporter uptake from rat cortex using [3H]citalopram as radioligand
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 331.42, ALogP 3.25, HBA 4, HBD 1, PSA 37.39, QED 0.74
Compound (SMILES): Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIKey: UADMBZFZZOBWBB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: In vitro concentration required to inhibit NHE-1 mediated intracellular maximal pH recovery by 50%
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.37, ALogP 0.6, HBA 4, HBD 2, PSA 120.54, QED 0.63
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](N)C(C)C)CC2)cc1
InChIKey: GRAGHFIYRPTBJY-QHCPKHFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 417.59, ALogP 3.35, HBA 5, HBD 1, PSA 75.87, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)Oc1nsnc1-c1c(Cl)cccc1Cl
InChIKey: SIMFRELFPMFAIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory effect on HIV-1 RT activity using template primer,poly (rA)-oligo (dT)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.27, ALogP 4.74, HBA 5, HBD 0, PSA 55.32, QED 0.77
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)C(C)C)CC2)cc1
InChIKey: GRAGHFIYRPTBJY-HSZRJFAPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 417.59, ALogP 3.35, HBA 5, HBD 1, PSA 75.87, QED 0.42
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c32)c2cc(O)c([N+](=O)[O-])cc21
InChIKey: AEPFEKCKSRFWJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of strand -transfer (ST) activity in the presence of Mn2+
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.41, ALogP 4.47, HBA 8, HBD 2, PSA 169.88, QED 0.52
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3ccc(O)c([N+](=O)[O-])c32)c2cc(O)c([N+](=O)[O-])cc21
InChIKey: MCRHMHKHIGHINP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of strand -transfer (ST) activity in the presence of Mn2+
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 398.42, ALogP 4.56, HBA 6, HBD 2, PSA 126.74, QED 0.56
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OC)CC2)cc1
InChIKey: XMLVVFKBGQDKNU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 376.5, ALogP 3.6, HBA 5, HBD 0, PSA 59.08, QED 0.46
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCNCC2)cc1
InChIKey: JDYFFOLXVFGXNI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 318.46, ALogP 3.12, HBA 4, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](O)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: FTQUTXYBANDKFP-CTNGQTDRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.45, ALogP 2.34, HBA 6, HBD 3, PSA 111.99, QED 0.42
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: VXCNHQRMEWBANV-YCTJGOQLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitor binding of Val82Ala mutant of HIV PR
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 733.78, ALogP 0.8, HBA 9, HBD 8, PSA 263.55, QED 0.08
Compound (SMILES): CCCCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: ZZZDSDWPAFVIDN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 418.58, ALogP 4.77, HBA 5, HBD 0, PSA 59.08, QED 0.34
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)CO)CC2)cc1
InChIKey: FHVOGKHFMPAIBO-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 405.54, ALogP 1.68, HBA 6, HBD 2, PSA 96.1, QED 0.41
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3c(Br)c(O)c(O)c(Br)c32)c2c(Br)c(O)c(O)c(Br)c21
InChIKey: SCVDYKNGBCEKLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of strand -transfer (ST) activity in the presence of Mn2+
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 656, ALogP 7.21, HBA 4, HBD 4, PSA 80.92, QED 0.23
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(C=O)c(O)cc32)c2cc(O)c(C=O)cc21
InChIKey: ZLRCKGCSBDTDGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of strand -transfer (ST) activity in the presence of Mn2+
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 364.44, ALogP 4.37, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LAWVRGYBVSVDED-JYJNAYRXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 550.57, ALogP -3.63, HBA 8, HBD 9, PSA 281.42, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JQQPAMCEEOBVRO-DWIZJWFLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 620.6, ALogP -5.9, HBA 10, HBD 11, PSA 342.36, QED 0.05
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: DHZSRYYUAYXLLX-OXQOHEQNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.48, ALogP 3.62, HBA 5, HBD 2, PSA 91.76, QED 0.47
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCSCCC(=O)O
InChIKey: GEGZUKCXRBOEAP-MAEOAUKBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Affinity for mouse Prostanoid EP2 receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCC[C@@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: FYOBGEVGGRZAKF-DHIUTWEWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.54, ALogP 4.4, HBA 5, HBD 2, PSA 91.76, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)CC)cc2)CC1
InChIKey: MRYDVIQPLWEQDJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 348.44, ALogP 2.82, HBA 5, HBD 0, PSA 59.08, QED 0.53
Compound (SMILES): CN1C(=S)C(C(=O)Nc2ccccc2)c2cc(Cl)ccc21
InChIKey: LKNJAWRXHXSFKQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.81, ALogP 3.84, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: PURDMSRYPDDRFJ-BUHCESQUSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Compound was tested for inhibitory activity against ACAT from HepG2 microsome in human
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 487.77, ALogP 10.35, HBA 1, HBD 1, PSA 29.1, QED 0.17
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)co2)cc1
InChIKey: YJLMHUBBYHISAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 319.41, ALogP 3.66, HBA 4, HBD 0, PSA 32.51, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccc(-c3ccccc3)cc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DNYYJQPHMWSUJW-GAUDMLSGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 698.76, ALogP -1.35, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccccc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: XSBCDEUAXRNIMC-TVISWJTBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 622.66, ALogP -3.02, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): O=c1c(Br)cc(Br)c2n1CC1CNCC2C1
InChIKey: UIRFWXCFBPYLDL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 348.04, ALogP 2.08, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): O=c1c(Cl)cc(Cl)c2n1CC1CNCC2C1
InChIKey: MBFUUTUPEKSDBX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 259.14, ALogP 1.86, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CWEDQTIHVNMFPX-SKIZQQFTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 634.63, ALogP -5.51, HBA 10, HBD 11, PSA 342.36, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS(=O)(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PIRKTBPNORXZJD-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 684.69, ALogP -4.76, HBA 11, HBD 11, PSA 336.37, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HRAQSWKGRRUBDJ-FFEQYNEASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 950.15, ALogP 4.27, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)O)c1
InChIKey: ORSJUPRAHPZYRL-XHTUOEPPSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in HEK293T/17 cells assessed as increase in intracellular cAMP level incubated for 30 mins by ELISA
Measurement: EC50 = 0.142 nM (pChEMBL 9.850000381469727)
Descriptors: MW 436.57, ALogP 2.85, HBA 6, HBD 3, PSA 104.06, QED 0.32
Compound (SMILES): CN1C(=S)C(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMQPQXPWWRMDGF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 282.37, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: TVAKGPNWRYKDTE-OAQYLSRUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 489.66, ALogP 4.28, HBA 6, HBD 1, PSA 88.18, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: ULKYPKCVQKXPOK-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 546.56, ALogP -4.76, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: ISSFWLVXRAXPAT-DCGLDWPTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 544.57, ALogP -4.04, HBA 8, HBD 9, PSA 284.5, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CS(=O)(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: BYAJINXSXQREIN-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 578.56, ALogP -6.08, HBA 10, HBD 10, PSA 316.14, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NOGJEZSRANWTRH-OXKPXZTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 562.56, ALogP -5.74, HBA 9, HBD 10, PSA 305.06, QED 0.06
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(N)=O
InChIKey: SFIHQZFZMWZOJV-HZJYTTRNSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 279.47, ALogP 5.29, HBA 1, HBD 1, PSA 43.09, QED 0.34
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1
InChIKey: YXAYUWVURAQPQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 335.48, ALogP 4.13, HBA 4, HBD 0, PSA 19.37, QED 0.71
Compound (SMILES): Cc1cc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)O)ccc1O
InChIKey: KZNUTTVPLNHFID-ZVAONMGWSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Affinity for mouse Prostanoid EP2 receptor expressed in CHO cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 422.54, ALogP 2.71, HBA 6, HBD 4, PSA 115.06, QED 0.32
Compound (SMILES): O=C1C[C@H](N2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)CC2)N1
InChIKey: FDVYBGCVXDDGND-SFHVURJKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 357.45, ALogP 1.51, HBA 5, HBD 1, PSA 61.88, QED 0.43
Compound (SMILES): c1ccc(CN2CCN(Cc3coc(-c4ccccc4)n3)CC2)cc1
InChIKey: ZXKDQKMGPBQZPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 333.44, ALogP 3.66, HBA 4, HBD 0, PSA 32.51, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VSEAEAOBIZHMFV-MHORFTMASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 18460 nM (pChEMBL 4.730000019073486)
Descriptors: MW 636.69, ALogP -3.15, HBA 9, HBD 10, PSA 282, QED 0.07
Compound (SMILES): c1ccc(CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1
InChIKey: SUBIJFYEXXITCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.5, ALogP 4.13, HBA 4, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WVKRQRRDBUVAHI-DWIZJWFLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 619.61, ALogP -6.71, HBA 10, HBD 10, PSA 350.65, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CCEWOJIAQCICDN-XDQVBPFNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 586.63, ALogP -3.88, HBA 9, HBD 9, PSA 273.21, QED 0.08
Compound (SMILES): COc1ccc(OCCF)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: NZVKWLWAFUSDQE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [11C]DAA1106 from PBR (peripheral benzodiazepine receptor) of rat brain
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 427.45, ALogP 5.53, HBA 4, HBD 0, PSA 48, QED 0.45
Compound (SMILES): O=C(NC1(C(=O)N[C@@H]2C(=O)N[C@H]2Oc2ccccc2)CCCCC1)OCc1ccccc1
InChIKey: AOOLAAKZAJVJMI-CTNGQTDRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity was measured against Cathepsin L
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 437.5, ALogP 2.64, HBA 5, HBD 3, PSA 105.76, QED 0.58
Compound (SMILES): C1=C(c2cccnc2)C2CCC(CC1)N2
InChIKey: BACMDOCEIHERJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha-7 using [3H]-MLA as radioligand
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CC(C)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZWFZEAWYCOFELN-MRHIQRDNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 588.64, ALogP -3.94, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): C1=C(c2cccnc2)CC2CCC1N2
InChIKey: OWYJMZSLCXNXPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 186.26, ALogP 1.99, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
InChIKey: OLVDWCZCVVGDHW-PGUXBMHVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 502.53, ALogP -4.22, HBA 8, HBD 9, PSA 281.42, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PECKOTHCSJMAES-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 636.69, ALogP -3.15, HBA 9, HBD 10, PSA 282, QED 0.07
Compound (SMILES): CCC1SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIKey: PKIIHLJERYMZGK-TXRDPFJMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 574.62, ALogP -4.19, HBA 9, HBD 9, PSA 284.5, QED 0.08
Compound (SMILES): c1ccc(CN2CCC(NCc3coc(-c4ccccc4)n3)CC2)cc1
InChIKey: NCKGSESQGZBZQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.46, ALogP 4.1, HBA 4, HBD 1, PSA 41.3, QED 0.73
Compound (SMILES): Nc1nc(SCc2ccccc2[N+](=O)[O-])c2[nH]cnc2n1
InChIKey: ZOPQOYFSTHMWDX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.32, ALogP 2.14, HBA 7, HBD 2, PSA 123.62, QED 0.33
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)CC)CC2)cc1
InChIKey: BXDDBQXEMSRCFW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 374.53, ALogP 3.77, HBA 4, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(C(=O)[C@H]3CCN3)CC2)cc1)C1CC1
InChIKey: KMEARAZYHMRMGA-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.48, ALogP 1.55, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): NCCC(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: SZCLNIBNFBNHIY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.47, ALogP 1.54, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)OCc2ccccc2)CCCC1
InChIKey: FUOXCWBCJJDEKN-ZBFHGGJFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity was measured against Cathepsin B
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 389.41, ALogP 0.73, HBA 6, HBD 3, PSA 122.83, QED 0.49
Compound (SMILES): N[C@@H](CSCc1ccccc1)C(=O)O
InChIKey: GHBAYRBVXCRIHT-VIFPVBQESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 211.29, ALogP 1.33, HBA 3, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2cccc(C(F)(F)F)c2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VEUVXVVWIPGJHE-TVISWJTBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 690.66, ALogP -2, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: BOHIOMJEXMWHQC-CYDGBPFRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 618.63, ALogP -4.52, HBA 10, HBD 11, PSA 319.3, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VNNMTZFLPCRBMP-MHORFTMASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 652.69, ALogP -3.44, HBA 10, HBD 11, PSA 302.23, QED 0.07
Compound (SMILES): C[N+](C)(C)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)[N+](C)(C)C)C(N)=O
InChIKey: OAZBVGZFGARVDJ-DZUOILHNSA-P
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against delta-opioid receptor by using [3H]DADLE as radioligand in rat brain
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 669.87, ALogP -0.66, HBA 6, HBD 7, PSA 215.02, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DFGWDLNQNIFHBN-SRVKXCTJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 560.59, ALogP -4.37, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): COc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1
InChIKey: SBXMILAGIXPXOK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.46, ALogP 3.47, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C#N)cc1
InChIKey: MZDJMEWMEZJEBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for 50% inhibition of WI-L2 Dihydrofolate reductase
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 329.36, ALogP 2.43, HBA 6, HBD 2, PSA 99.06, QED 0.71
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc([N+](=O)[O-])cc1
InChIKey: MNUZJESDLXCPRG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for 50% inhibition of WI-L2 Dihydrofolate reductase
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.35, ALogP 2.47, HBA 7, HBD 2, PSA 118.41, QED 0.41
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: ZDBLFOYEZBGIPZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for 50% inhibition of WI-L2 Dihydrofolate reductase
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 411.49, ALogP 1.81, HBA 7, HBD 2, PSA 112.65, QED 0.59
Compound (SMILES): NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LIVJMKKGGBCAKD-AJNGGQMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 617.69, ALogP -4.47, HBA 10, HBD 10, PSA 310.52, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HRAQSWKGRRUBDJ-OMUAVVNCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 950.15, ALogP 4.27, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)CC2)cs1
InChIKey: PGWQCIREQLHHHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 472.45, ALogP 5.34, HBA 5, HBD 1, PSA 37.39, QED 0.5
Compound (SMILES): c1cnc(N2CCN(Cc3cccc4c3oc3ccccc34)CC2)nc1
InChIKey: VXKQWPOVAUPAIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 344.42, ALogP 3.7, HBA 5, HBD 0, PSA 45.4, QED 0.57
Compound (SMILES): c1cnc(N2CCN(Cc3cccc(-c4ccsc4)c3)CC2)nc1
InChIKey: RRLCBKCJYXFQHA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.46, ALogP 3.53, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): COc1ccccc1-c1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIKey: ZTGUCZSPLRNTRO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 360.46, ALogP 3.47, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): Clc1cc2nc(N3CCNCC3)n(Cc3ccccc3)c2cc1Cl
InChIKey: XFUOIMWLAPSVGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 361.28, ALogP 3.8, HBA 4, HBD 1, PSA 33.09, QED 0.77
Compound (SMILES): Cc1cc2nc(N3CCNCC3)n(Cc3ccccc3)c2cc1C
InChIKey: HBJFQCBYCFIBOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 320.44, ALogP 3.11, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): COc1cccc2nc(N3CCNCC3)n(Cc3ccccc3)c12
InChIKey: OEYYBTWYWCTDKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): O=c1c(Cl)ccc2n1CC1CNCC2C1
InChIKey: NBGMTBMAENFSAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 224.69, ALogP 1.21, HBA 3, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)cs1
InChIKey: FYSSSSIVDTYBFD-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 472.45, ALogP 5.19, HBA 5, HBD 1, PSA 37.39, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: NPLOIWFMUHLKNW-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 442.36, ALogP 4.48, HBA 5, HBD 1, PSA 50.53, QED 0.59
Compound (SMILES): c1ccc(CN2CCC(NCc3csc(-c4ccccc4)n3)CC2)cc1
InChIKey: LDOTVWGSWWUMAW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 363.53, ALogP 4.56, HBA 4, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): NCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BBQOZRDGEGTYPJ-XUXIUFHCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 603.66, ALogP -4.86, HBA 10, HBD 10, PSA 310.52, QED 0.06
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: JPTRMWXSXVJLJS-CYDGBPFRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 617.64, ALogP -5.33, HBA 10, HBD 10, PSA 327.59, QED 0.06
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1
InChIKey: YYESFYZVWDKKFF-OLMMMNRUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity was measured against Cathepsin B
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.44, ALogP 0.98, HBA 6, HBD 3, PSA 122.83, QED 0.48
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1CCCCN1C(=O)OCc1ccccc1
InChIKey: PPZLXFVYHZKNSI-MLMRRJNNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity was measured against Cathepsin B
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 389.41, ALogP 0.68, HBA 6, HBD 2, PSA 114.04, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2cccc3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RUZPDEXRJNESMI-RBIKLVAFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 672.72, ALogP -1.86, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCNC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: KXTBADBGYGMUFO-SRVKXCTJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 560.59, ALogP -4.37, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNCC[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: PUTIADDALKYHRM-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 470.41, ALogP 5.11, HBA 5, HBD 1, PSA 50.53, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HBIADZKHMCJYMA-SLIJORJISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 652.69, ALogP -4.13, HBA 9, HBD 10, PSA 305.06, QED 0.05
Compound (SMILES): O=c1c(I)cc(I)c2n1CC1CNCC2C1
InChIKey: PZHBDNKGVXGCFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.04, ALogP 1.76, HBA 3, HBD 1, PSA 34.03, QED 0.62
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(N)=O)cc1
InChIKey: WONLVRBYHCSGMY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for 50% inhibition of WI-L2 Dihydrofolate reductase
Measurement: IC50 = 72600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 347.38, ALogP 1.66, HBA 6, HBD 3, PSA 118.36, QED 0.6
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@@H]1CCC[C@@H]1NC(=O)OCc1ccccc1
InChIKey: PGTPLAZJSHOGIU-FSZRXZPDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity was measured against Cathepsin B
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 389.41, ALogP 0.59, HBA 6, HBD 3, PSA 122.83, QED 0.48
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: UQBNPHYDTWRKSA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for 50% inhibition of WI-L2 Dihydrofolate reductase
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 400.36, ALogP 3.3, HBA 6, HBD 2, PSA 92.34, QED 0.5
Compound (SMILES): CCCCCCC(C(C)O)n1cncn1
InChIKey: BKFJOEDXXGZDOD-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: In vitro inhibition of adenosine deaminase isolated from calf intestine.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 211.31, ALogP 2.17, HBA 4, HBD 1, PSA 50.94, QED 0.7
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: DZHKQXPPMAFVCH-WBVHZDCISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity was measured against Cathepsin B
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 403.44, ALogP 1.12, HBA 6, HBD 3, PSA 122.83, QED 0.48
Compound (SMILES): COc1ccc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1
InChIKey: FWYSFXFCGNZNMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccnc3n2C)c(C(=O)Nc2ccccc2)c2cccnc21
InChIKey: HCTZFBVISJHBHE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 564.7, ALogP 6.76, HBA 8, HBD 2, PSA 93.84, QED 0.21
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccc(O)c3n2C)c(C(=O)Nc2ccccc2)c2cccc(O)c21
InChIKey: DVIOTQVUWWUVNL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.72, ALogP 7.39, HBA 8, HBD 4, PSA 108.52, QED 0.14
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(N)c2)n1
InChIKey: LDXAGTHPWDVZFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of Mitogen-activated protein kinase p38 beta
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 418.33, ALogP 5.7, HBA 4, HBD 3, PSA 84.97, QED 0.48
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN(C)C[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: LJXKPIFQYYNLTO-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 470.41, ALogP 5.07, HBA 5, HBD 0, PSA 41.74, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)c[nH]1
InChIKey: XWPFAYFZWMVJSL-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.4, ALogP 4.46, HBA 4, HBD 2, PSA 53.18, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HBIADZKHMCJYMA-VQWOUNGCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 652.69, ALogP -4.13, HBA 9, HBD 10, PSA 305.06, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: MAKSXVQDFNAIOP-BMZSTWQHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 618.67, ALogP -4.54, HBA 9, HBD 9, PSA 307.56, QED 0.05
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: GPYDNKNVGLPQHE-BETHWKPISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 604.64, ALogP -4.93, HBA 9, HBD 9, PSA 307.56, QED 0.05
Compound (SMILES): NCCCC[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LTIDGEKEJCQKNB-WQSJQMPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 633.68, ALogP -5.45, HBA 10, HBD 10, PSA 333.58, QED 0.04
Compound (SMILES): c1ccc(CN2CC[C@@H](CNCc3csc(-c4ccccc4)n3)C2)cc1
InChIKey: UIRIJSKPTMDRCG-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.53, ALogP 4.42, HBA 4, HBD 1, PSA 28.16, QED 0.67