lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: GBIHCCAAGLOCEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 2.2, HBA 5, HBD 2, PSA 53.32, QED 0.78
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(Cc3ccccc3)CC2)cs1
InChIKey: LDQRJOZTSIXFDZ-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 D2 short form expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 458.43, ALogP 4.9, HBA 5, HBD 0, PSA 28.6, QED 0.53
Compound (SMILES): Oc1ccc(Br)cc1-c1nc(CN2CCN(c3ccccc3)CC2)co1
InChIKey: RXGOETNYBNUSSO-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 D2 short form expressed in CHO cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 414.3, ALogP 4.13, HBA 5, HBD 1, PSA 52.74, QED 0.7
Compound (SMILES): S=c1cccc2n1CC1CNCC2C1
InChIKey: SXRPRXJTRLBYNK-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 206.31, ALogP 1.92, HBA 3, HBD 1, PSA 16.96, QED 0.65
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3c(Br)c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c(Br)c32)c2c(Br)c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c(Br)c21.[K+].[K+].[K+].[K+]
InChIKey: BXKVOOSFZDZSNE-UHFFFAOYSA-J
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro against strand -transfer (ST) activity in the presence of Mg2+ as the cationic cofactor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 976.26, ALogP 5.11, HBA 12, HBD 4, PSA 254.4, QED 0.25
Compound (SMILES): O=c1ccc(Br)c2n1CC1CNCC2C1
InChIKey: QGUJDQNVLMZXLT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(Cc3ccccc3)CC2)co1
InChIKey: LFIRWQIMSRISSM-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 D2 short form expressed in CHO cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.36, ALogP 4.43, HBA 5, HBD 0, PSA 41.74, QED 0.57
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(c3ccccc3)CC2)cs1
InChIKey: IOPFZPQJWJQACY-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 D2 short form expressed in CHO cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 444.4, ALogP 4.9, HBA 5, HBD 0, PSA 28.6, QED 0.56
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(c3ccccc3)CC2)co1
InChIKey: TYIIYIRHCHVCLI-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 D2 short form expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 428.33, ALogP 4.43, HBA 5, HBD 0, PSA 41.74, QED 0.6
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3ccc(OS(=O)(=O)[O-])cc32)c2cc(OS(=O)(=O)[O-])ccc21.[K+].[K+]
InChIKey: VFVYBUBDICVINW-UHFFFAOYSA-L
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro against strand -transfer (ST) activity in the presence of Mg2+ as the cationic cofactor
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 468.55, ALogP 3.7, HBA 6, HBD 2, PSA 127.2, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DMXRDQJVBMEHPP-OBHJWUNDSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 668.69, ALogP -4.43, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DMXRDQJVBMEHPP-OREKCURGSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 668.69, ALogP -4.43, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): 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: UXLACDKTWCDPEZ-BJMMVJROSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 576.59, ALogP -5.56, HBA 9, HBD 9, PSA 307.56, QED 0.06
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: XRPRRDYTGFENHV-OAQYLSRUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 425.53, ALogP 1.49, HBA 6, HBD 2, PSA 104.55, QED 0.44
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: RLVMZEQCHVFJEJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.52, ALogP 3.99, HBA 5, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): C[C@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: KPXVCGPCRXEDLT-HNNXBMFYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 359.47, ALogP 1.54, HBA 5, HBD 1, PSA 75.87, QED 0.56
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: KPXVCGPCRXEDLT-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 359.47, ALogP 1.54, HBA 5, HBD 1, PSA 75.87, QED 0.56
Compound (SMILES): O=c1c(Br)ccc2n1CC1CNCC2C1
InChIKey: DWDCLEHDNICBMI-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2Cl)C(=O)c2ccccc21
InChIKey: XOTNZDGXFOVGTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 505.31, ALogP 5.86, HBA 6, HBD 2, PSA 108.74, QED 0.46
Compound (SMILES): O=c1c(C(c2ccc(C(c3c(O)oc4ccccc4c3=O)c3c(O)oc4ccccc4c3=O)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: GSKXJQZBERQLFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 integrase (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P89582
Assay: Inhibitory activity against HIV-2 Integrase was measured using 3'-processing (3'-proc) assay.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 746.68, ALogP 7.3, HBA 12, HBD 4, PSA 201.76, QED 0.13
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](N)Cc3ccncc3)CC2)cc1
InChIKey: LBCXFPZCIKKGSB-VWLOTQADSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 466.63, ALogP 3.33, HBA 6, HBD 1, PSA 88.76, QED 0.36
Compound (SMILES): O=c1c(C(c2ccc3c(c2)OCO3)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: UQQSRJHAOLWGGI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 456.41, ALogP 4.22, HBA 8, HBD 2, PSA 119.34, QED 0.41
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1
InChIKey: SKDLGPGMOATMSN-QHCPKHFHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 431.62, ALogP 3.74, HBA 5, HBD 1, PSA 75.87, QED 0.38
Compound (SMILES): O=c1oc2cccc(O)c2c(O)c1Cc1ccccc1
InChIKey: SLSNVVVTKCREAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 2.8, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: SPQNXJVWMXXMNU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 422.57, ALogP 4.68, HBA 4, HBD 0, PSA 49.85, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: RGNVSYKVCGAEHK-GUBZILKMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 490.47, ALogP -5.67, HBA 9, HBD 11, PSA 299.15, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: UKHVQZVXQRGRSL-GOSISDBHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 459.59, ALogP 3.11, HBA 6, HBD 1, PSA 88.18, QED 0.45
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)Cc3ccncc3)CC2)cc1
InChIKey: LBCXFPZCIKKGSB-RUZDIDTESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 466.63, ALogP 3.33, HBA 6, HBD 1, PSA 88.76, QED 0.36
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc43)CC2)cc1
InChIKey: GSXJSGMDWKPVBY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)CC(C)C)CC2)cc1
InChIKey: SKDLGPGMOATMSN-HSZRJFAPSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.62, ALogP 3.74, HBA 5, HBD 1, PSA 75.87, QED 0.38
Compound (SMILES): Clc1ccc(C2=CCCC3CCC2N3)cn1
InChIKey: TVSNVPGPFGAKPT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 234.73, ALogP 3.03, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)no1
InChIKey: HLGLVMKQMJKHKR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 259.31, ALogP 3.62, HBA 3, HBD 2, PSA 67.16, QED 0.87
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: UEVAHGMTRWGMTB-JBXUNAHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 611.75, ALogP -1.37, HBA 8, HBD 9, PSA 267.06, QED 0.05
Compound (SMILES): C1=C(c2cccnc2)C2CCN1CC2
InChIKey: PCNGVLCVMWZSOR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 186.26, ALogP 2.15, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CCCC1SC[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: GEXLWFJEDGQQNS-AIOZOAKWSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.64, ALogP -3.8, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): CCCCCCNc1nc(O)c2[nH]cnc2n1
InChIKey: GKSZXMSYBGLUJH-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 235.29, ALogP 2.05, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): CCCCNc1nc(O)c2[nH]cnc2n1
InChIKey: OZPCMYKOSKILNC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 207.24, ALogP 1.27, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIKey: VGFHUYLCQHZNFZ-DYKIIFRCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 796.83, ALogP -3.25, HBA 13, HBD 12, PSA 361.1, QED 0.04
Compound (SMILES): COc1c(-c2nc(CNC[C@@H]3CCN(Cc4ccccc4)C3)co2)cc(Br)c2ccccc12
InChIKey: DRRIHRQXXFYPBU-FQEVSTJZSA-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 D2 short form expressed in CHO cells
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 506.44, ALogP 5.88, HBA 5, HBD 1, PSA 50.53, QED 0.32
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: HKAWCIGAEVMZGN-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 D2 short form expressed in CHO cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 456.38, ALogP 4.72, HBA 5, HBD 1, PSA 50.53, QED 0.53
Compound (SMILES): COC(=O)C1CC2CCCC1N2
InChIKey: UQNMBYYNYGZWBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in membranes of CHO cells transfected with Muscarinic acetylcholine receptor M3
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 169.22, ALogP 0.69, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(=N)N)cc2)C1=O
InChIKey: VJDOPFARMOLELX-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 5 uM TRAP6 with PPACK
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 361.4, ALogP 0.33, HBA 5, HBD 4, PSA 137.61, QED 0.31
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N1CCN(C)CC1
InChIKey: BDHMSYNBSBZCAF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.36, ALogP 2.85, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]1c1ccccc1
InChIKey: AVXGCGYACIYZAR-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCCCCCCCCCC/C(S)=N/c1c(C(C)C)cccc1C(C)C
InChIKey: ZNAMSRLUCLZWRT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Compound was tested for inhibitory activity against ACAT from U937 microsome in human
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.72, ALogP 9.59, HBA 1, HBD 1, PSA 12.36, QED 0.13
Compound (SMILES): O=C(O)CNC(=O)[C@H](CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-JTQLQIEISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): O=c1ccc(Cl)c2n1CC1CNCC2C1
InChIKey: FRJRAPCSCQSPBH-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 224.69, ALogP 1.21, HBA 3, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): O=c1c(I)ccc2n1CC1CNCC2C1
InChIKey: GQVTUDRXPMPVRX-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 316.14, ALogP 1.16, HBA 3, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccc(C(F)(F)F)cc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NGANJPNQBBUQKM-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 = 180 nM (pChEMBL 6.75)
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)CNC(=O)C(c2ccc3ccccc3c2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CUNMRDASFORTJM-RBIKLVAFSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
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)CNC(=O)C(c2ccccc2C(F)(F)F)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JUSVWLUTQHJJFB-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 690.66, ALogP -2, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(C(C3=C(O)C(=O)c4ccccc4C3=O)C3=C(O)C(=O)c4ccccc4C3=O)cc2)C(=O)c2ccccc21
InChIKey: ZSKMTNCMTAEAHJ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory activity against topoisomerase I.
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 794.72, ALogP 7.42, HBA 12, HBD 4, PSA 217.48, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)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](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: UJAUCRPOZPWCGV-XJJOYFJPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 913.02, ALogP 0.94, HBA 11, HBD 11, PSA 323.8, QED 0.06
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)CC2)co1
InChIKey: MLHOXJCQVSTIML-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 D2 short form expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.38, ALogP 4.87, HBA 5, HBD 1, PSA 50.53, QED 0.55
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: BPWLNYHXMVOMFP-DAYGRLMNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity was measured against Cathepsin L
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 391.42, ALogP 0.83, HBA 6, HBD 3, PSA 122.83, QED 0.45
Compound (SMILES): O=C(NC1(C(=O)N[C@@H]2C(=O)N[C@@H]2Oc2ccccc2)CCCCC1)OCc1ccccc1
InChIKey: AOOLAAKZAJVJMI-TZIWHRDSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity was measured against Cathepsin S
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 437.5, ALogP 2.64, HBA 5, HBD 3, PSA 105.76, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ARNGIGOPGOEJCH-KKUMJFAQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 2 hrs by ELISA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 493.52, ALogP -2.54, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): NC[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-MRVPVSSYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): O=C1Oc2ccccc2C(O)C1Sc1c(O)oc2ccccc2c1=O
InChIKey: FARGPRAWHNFEMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 356.36, ALogP 2.61, HBA 7, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1
InChIKey: ABCGFHPGHXSVKI-LWQDQPMZSA-O
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in HEK293T cells in presence of primer (T2AG3)3 by primer extension assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 678.84, ALogP 6.62, HBA 2, HBD 2, PSA 72.88, QED 0.21
Compound (SMILES): CCCN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
InChIKey: UCVFZVSEYSSSHP-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding potency of compound for Dopamine receptor D1 by displacing [3H]SCH-23390 radioligand
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 301.82, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Oc1cc2c(cc1Cl)CCN[C@H]2c1ccccc1
InChIKey: VXQGSKLYCJFAKI-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
InChIKey: AVXGCGYACIYZAR-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding potency of compound for Dopamine receptor D1 by displacing [3H]SCH-23390 radioligand
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Oc1[nH]c(Nc2ccc3ccccc3c2)nc2ncnc1-2
InChIKey: YUGNFZWBAPYCBO-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.29, ALogP 2.91, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: MQTBOXWGQFIMSZ-IGVFDEQQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Fibrinogen receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 592.59, ALogP -6.38, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCCC1N2
InChIKey: HHXDJDWQQPSWHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M4 in CHO cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 169.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CCCCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: GOMOLLUWOMVWFU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.47, ALogP 5.36, HBA 5, HBD 1, PSA 74.22, QED 0.66
Compound (SMILES): CC(=O)OC1CC2CCCC1N2C
InChIKey: SEGNDTHRZAYKPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M4 in CHO cell membranes
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 183.25, ALogP 1.17, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCCCCc1cc2c(cc1O)OC(=O)C(C(c1ccccc1)c1c(O)oc3cc(O)c(CCCCCC)cc3c1=O)C2O
InChIKey: FJVQTSLWKQYTDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 614.74, ALogP 7.56, HBA 8, HBD 4, PSA 137.43, QED 0.07
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: SCMSYZJDIQPSDI-SRVKXCTJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 314.38, ALogP 0.53, HBA 4, HBD 3, PSA 108.03, QED 0.54
Compound (SMILES): CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
InChIKey: SRVFFFJZQVENJC-IHRRRGAJSA-N
Target: Cathepsin G (SINGLE PROTEIN), Mus musculus
UniProt: P28293
Assay: Inhibition of cathepsin G activation in beta-estradiol differentiated mouse EcoM-G cells after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 1.01, HBA 5, HBD 2, PSA 97.03, QED 0.46
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1ccc2ccnc(N)c2c1
InChIKey: LWKKDTXFIYFHNG-OEAKJJBVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Concentration required for inhibition of trypsin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 555.43, ALogP 5.23, HBA 5, HBD 3, PSA 128.17, QED 0.29
Compound (SMILES): COC(=O)c1cc(O)c(O)c(O)c1
InChIKey: FBSFWRHWHYMIOG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 184.15, ALogP 0.59, HBA 5, HBD 3, PSA 86.99, QED 0.44
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: PPWTZQUEISGLGF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 396.55, ALogP 2.8, HBA 5, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)CC(c1ccccc1)c1c(O)oc2ccccc2c1=O
InChIKey: WMHOHPBUWDUOLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 539.63, ALogP 6.43, HBA 6, HBD 2, PSA 113.68, QED 0.18
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Cl)c1ccc2ccnc(N)c2c1
InChIKey: PZQXOASUPDYJBC-OEAKJJBVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Concentration required for inhibition of trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 510.98, ALogP 5.12, HBA 5, HBD 3, PSA 128.17, QED 0.32
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BZXMLCVDKDXRQY-AFARHQOCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 563.62, ALogP 6.43, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1
InChIKey: ZOABVQXODSFSPN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 483.63, ALogP 4.1, HBA 6, HBD 0, PSA 90.71, QED 0.33
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: KJWJYNTUXOGLFR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 424.61, ALogP 3.57, HBA 5, HBD 0, PSA 66.92, QED 0.38
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: RHEMXJFXAARMOY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 431.58, ALogP 3.29, HBA 5, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1ccc2ccnc(N)c2c1
InChIKey: FLCBADIIGVYFAJ-OEAKJJBVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Concentration required for inhibition of trypsin
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 494.52, ALogP 4.61, HBA 5, HBD 3, PSA 128.17, QED 0.35
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: HPOHWZYSJMJZSA-VXKWHMMOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of human Endothelin converting Enzyme-1 activity
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 468.62, ALogP 3.85, HBA 4, HBD 4, PSA 95.5, QED 0.42
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): COC(=O)C1=CCC2CCC1N2C
InChIKey: MPSNEAHFGOEKBI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: The compound was evaluated for inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine receptor M1 in Rat Cerebral Cortical Membranes
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 181.24, ALogP 0.95, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): N#Cc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2
InChIKey: JLHYDFVXCXCPKN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 290.37, ALogP 3.17, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): Oc1[nH]c(Nc2ccc(C(F)(F)F)cc2)nc2ncnc1-2
InChIKey: UJPVPHCXBQQZCE-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 295.22, ALogP 2.77, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): Brc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2
InChIKey: UEDNWQXXCKIYMD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 344.25, ALogP 4.06, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)O/N=C1\OC(CO)C(O)C(O)C1O
InChIKey: GPIOBIZYEXDBSE-QINSGFPZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: The compound was tested for its inhibitory activity against Alpha-glucosidase
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 312.28, ALogP -0.98, HBA 8, HBD 5, PSA 140.84, QED 0.36
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): COc1ccc(C2=C(C(=O)O)[C@@H](c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: BATSJXIVNKJCKQ-AREMUKBSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity at human Endothelin A receptor
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): CCCCC1=C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: GOMOLLUWOMVWFU-HSZRJFAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.47, ALogP 5.36, HBA 5, HBD 1, PSA 74.22, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MURCDOXDAHPNRQ-ZJKZPDEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in cell-free human HeLa membrane assessed as amyloid beta-42 production using APP as substrate
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 672.87, ALogP 4.48, HBA 6, HBD 5, PSA 159.85, QED 0.14
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: QJERBBQXOMUURJ-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.78, ALogP 3.25, HBA 2, HBD 3, PSA 82.19, QED 0.67
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)ccc2N1
InChIKey: MPGBYGNPFRLHAO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 224.26, ALogP 2.63, HBA 2, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)CCCC(=O)O)CC3)C2=O)cc1
InChIKey: LGMJTDJBKYJNMX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 5 uM TRAP6 with PPACK
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 386.45, ALogP 1.57, HBA 4, HBD 3, PSA 127.79, QED 0.5
Compound (SMILES): Cc1nc(C#Cc2ccccc2)cs1
InChIKey: NZHWBWVBWDOSJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 199.28, ALogP 2.85, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): Cc1nc(C#Cc2cccnc2)cs1
InChIKey: NRBNGHCYDWUVLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 200.27, ALogP 2.25, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): Cc1ncc[nH]1
InChIKey: LXBGSDVWAMZHDD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)COCC(=O)O)CC3)C2=O)cc1
InChIKey: TWXBFWRQAKTFER-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of citreated human (h-PRP) platelet aggregation induced by 5 uM TRAP6
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 388.42, ALogP 0.42, HBA 5, HBD 3, PSA 137.02, QED 0.48
Compound (SMILES): Cc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)s1
InChIKey: FSKVJGRQYIHVTI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.51, ALogP 5.59, HBA 6, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): OCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
InChIKey: GOJOULROYGOFSN-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.25, ALogP 1.29, HBA 6, HBD 4, PSA 106.95, QED 0.56
Compound (SMILES): Cc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1Cl
InChIKey: JRBVNMWTAAIGOF-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 275.7, ALogP 2.76, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
InChIKey: OZYPUQNRUYTZDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for its binding affinity against human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.36, ALogP 3.01, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: QGHSUEJTSRYKDT-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.28, ALogP 2.36, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against dopamine receptor D2 using [3H]-Raclopride as radioligand in CHO cells (sc)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): COc1ccccc1C1CC(c2ccc(O)cc2O)=NN1C(C)=O
InChIKey: FXEKMJTZMPNOOW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase A
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 326.35, ALogP 2.8, HBA 5, HBD 2, PSA 82.36, QED 0.91
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
InChIKey: VMXHWDJFMZJHSQ-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against dopamine receptor D2 using [3H]raclopride as radioligand in CHO cells (sc)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 312.46, ALogP 4.35, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CCCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
InChIKey: UJLDHQAWSWICJD-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 269.31, ALogP 2.75, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): N#Cc1ccc2c(c1)[C@H]1CN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]1CO2
InChIKey: QQJHRQZZCNYDMX-VPUSJEBWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]nemonapride from Rattus norvegicus (rat) wild type dopamine D3 receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting
Measurement: Ki = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 451.57, ALogP 4.84, HBA 4, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1
InChIKey: CMUNADRSMWGGGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of citreated human (h-PRP) platelet aggregation induced by 5 uM TRAP6
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.44, ALogP 0.97, HBA 4, HBD 4, PSA 139.82, QED 0.44
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86